PCCP Cover Gallery 2022

 

Issue 45

Spontaneous magnetic merons in a half-metallic Mn2I3Br3 monolayer with easy-plane anisotropy

Zhong Shen, Yufei Xue, Zebin Wu and Changsheng Song

Phys. Chem. Chem. Phys., 2022, 24, 27612 DOI:10.1039/D2CP03534K

Fragmentation dynamics of CH3Clq+ (q = 2,3): theory and experiment

Pragya Bhatt, K. R. Maiyelvaganan, M. Prakash, J. Palaudoux, C. P. Safvan and M. Hochlaf

Phys. Chem. Chem. Phys., 2022, 24, 27619 DOI:10.1039/D2CP02194C

Two- and three-body fragmentation of multiply charged tribromomethane by ultrafast laser pulses

Surjendu Bhattacharyya, Kurtis Borne, Farzaneh Ziaee, Shashank Pathak, Enliang Wang, Anbu Selvam Venkatachalam, Nathan Marshall, Kevin D. Carnes, Charles W. Fehrenbach, Travis Severt, Itzik Ben-Itzhak, Artem Rudenko and Daniel Rolles

Phys. Chem. Chem. Phys., 2022, 24, 27631 DOI:10.1039/D2CP03089F

Issue 44

Structural features and electrostatic energy storage of electric double layers in confined polyelectrolyte solutions under low-salt conditions

Kai Jiao, Wenyao Zhang, Rui Chuan, Huilong Yan, Anqi Zou, Qiuwang Wang, Chun Yang and Cunlu Zhao

Phys. Chem. Chem. Phys., 2022, 24, 27009 DOI:10.1039/D2CP03576F

Optimal machine learning feature selection for assessing the mechanical properties of a zeolite framework

Namjung Kim and Kyoungmin Min

Phys. Chem. Chem. Phys., 2022, 24, 27031 DOI:10.1039/D2CP02949A

Identification of incommensurability in L-leucine: can lattice instabilities be considered as general phenomena in hydrophobic amino acids?

Yannick Guinet, Laurent Paccou, Florence Danède, Patrick Derollez and Alain Hédoux

Phys. Chem. Chem. Phys., 2022, 24, 27023 DOI:10.1039/D2CP00989G

Issue 43

Velocity map images of desorbing oxygen from sub-surface states of Rh(111)

Arved C. Dorst, Friedrich Güthoff, Daniel Schauermann, Alec M. Wodtke, Daniel R. Killelea and Tim Schäfer

Phys. Chem. Chem. Phys., 2022, 24, 26421 DOI:10.1039/D2CP03369K

Unusually high energy barriers for internal conversion in a {Ru(bpy)} chromophore

Agustina Cotic, Koen Veys, Daniel Escudero and Alejandro Cadranel

Phys. Chem. Chem. Phys., 2022, 24, 26428 DOI:10.1039/D2CP03160D

Dielectric response and proton transport in water confined in graphene oxide

Vikas Yadav, Anjan Das, C. V. Krishnamurthy and Manu Jaiswal

Phys. Chem. Chem. Phys., 2022, 24, 26438 DOI:10.1039/D2CP03095K

Issue 42

Simulating electric field and current density in nanostructured electrocatalysts

Feng Li, Ce Zhou and Anna Klinkova

Phys. Chem. Chem. Phys., 2022, 24, 25695 DOI:10.1039/D2CP02846H

Molecular electrostatic potential as a general and versatile indicator for electronic substituent effects: statistical analysis and applications

Donghan Shin and YounJoon Jung

Phys. Chem. Chem. Phys., 2022, 24, 25740 DOI:10.1039/D2CP03244A

The effect of doping and strain on superconductivity of T-graphene

Shu-Xiang Qiao, Chang-Hao Sui, Liu Yang, Ya-Ping Li, Yu-Xin Sun, Nai-Xin Zhang, Jia-Qi Bai, Na Jiao and Hong-Yan Lu

Phys. Chem. Chem. Phys., 2022, 24, 25767 DOI:10.1039/D2CP03155H

Photooxidation of PC60BM: new insights from spectroscopy

Iulia Emilia Brumboiu, Leif K.E. Ericsson, Vanja Blazinic, Rickard Hansson, Andreas Opitz, Barbara Brena and Ellen Moons

Phys. Chem. Chem. Phys., 2022, 24, 25753 DOI:10.1039/D2CP03514F

Issue 41

Gas-phase synthesis of racemic helicenes and their potential role in the enantiomeric enrichment of sugars and amino acids in meteorites

Ralf I. Kaiser, Long Zhao, Wenchao Lu, Musahid Ahmed, Mikhail M. Evseev, Valeriy N. Azyazov, Alexander M. Mebel, Rana K. Mohamed, Felix R. Fischer and Xiaohu Li

Phys. Chem. Chem. Phys., 2022, 24, 25077 DOI:10.1039/D2CP03084E

Radiation-induced reaction kinetics of Zn2+ with eS and Cl2˙ in Molten LiCl–KCl eutectic at 400–600 °C

Kazuhiro Iwamatsu, Gregory P. Horne, Ruchi Gakhar, Phillip Halstenberg, Bobby Layne, Simon M. Pimblott and James F. Wishart

Phys. Chem. Chem. Phys., 2022, 24, 25088 DOI:10.1039/D2CP01194H

A litmus test for the balanced description of dispersion interactions and coordination chemistry of lanthanoids

Juana Vázquez Quesada, Jiří Chmela, Jean-François Greisch, Wim Klopper and Michael E. Harding

Phys. Chem. Chem. Phys., 2022, 24, 25106 DOI:10.1039/D2CP01414A

Gas-phase spectroscopic identification of the chlorovinyl radical

Carlos Cabezas, Ching-Hua Chang, Jean-Claude Guillemin and Yasuki Endo

Phys. Chem. Chem. Phys., 2022, 24, 25099 DOI:10.1039/D2CP03578B

Issue 40

The primary photo-dissociation dynamics of aqueous formamide and dimethylformamide

Jan Thøgersen, Tobias Weidner and Frank Jensen

Phys. Chem. Chem. Phys., 2022, 24, 24695 DOI:10.1039/D2CP03166C

Simulation of the photodetachment spectra of the nitrate anion (NO3) in the 2E′ energy range and non-adiabatic electronic population dynamics of NO3

David M. G. Williams, Wolfgang Eisfeld and Alexandra Viel

Phys. Chem. Chem. Phys., 2022, 24, 24706 DOI:10.1039/D2CP02873E

Energy transfer dynamics and the mechanism of biohybrid photosynthetic antenna complexes chemically linked with artificial chromophores

Yusuke Yoneda, Tomoyasu Noji, Naoto Mizutani, Daiji Kato, Masaharu Kondo, Hiroshi Miyasaka, Yutaka Nagasawa and Takehisa Dewa

Phys. Chem. Chem. Phys., 2022, 24, 24714 DOI:10.1039/D2CP02465A

Issue 39

Harnessing deep reinforcement learning to construct time-dependent optimal fields for quantum control dynamics

Yuanqi Gao, Xian Wang, Nanpeng Yu and Bryan M. Wong

Phys. Chem. Chem. Phys., 2022, 24, 24012 DOI:10.1039/D2CP02495K

A solvent-mediated conformational switch in sulfanilamide

Sergio Mato, Raúl Aguado, Santiago Mata, José Luis Alonso and Iker León

Phys. Chem. Chem. Phys., 2022, 24, 24032 DOI:10.1039/D2CP03367D

Inferring entropy production rate from partially observed Langevin dynamics under coarse-graining

Aishani Ghosal and Gili Bisker

Phys. Chem. Chem. Phys., 2022, 24, 24021 DOI:10.1039/D2CP03064K

Issue 38

Understanding the abundance of the rare sugar β-D-allose

G. Juárez, E. R. Alonso, M. Sanz-Novo, J. L. Alonso and I. León

Phys. Chem. Chem. Phys., 2022, 24, 23076 DOI:10.1039/D2CP03213A

The kinetic energy of PAH dication and trication dissociation determined by recoil-frame covariance map imaging

Jason W. L. Lee, Denis S. Tikhonov, Felix Allum, Rebecca Boll, Pragya Chopra, Benjamin Erk, Sebastian Gruet, Lanhai He, David Heathcote, Mehdi M. Kazemi, Jan Lahl, Alexander K. Lemmens, Donatella Loru, Sylvain Maclot, Robert Mason, Erland Müller, Terry Mullins, Christopher Passow, Jasper Peschel, Daniel Ramm, Amanda L. Steber, Sadia Bari, Mark Brouard, Michael Burt, Jochen Küpper, Per Eng-Johnsson, Anouk M. Rijs, Daniel Rolles, Claire Vallance, Bastian Manschwetus and Melanie Schnell

Phys. Chem. Chem. Phys., 2022, 24, 23096 DOI:10.1039/D2CP02252D

A combined theoretical and experimental study of small anthracene–water clusters

Estefania Rossich Molina, Bo Xu, Oleg Kostko, Musahid Ahmed and Tamar Stein

Phys. Chem. Chem. Phys., 2022, 24, 23106 DOI:10.1039/D2CP02617A

Issue 37

Molecules of life: studying the interaction between water and phosphine in argon matrices

Matthew H. V. Graneri, Duncan A. Wild and Allan J. McKinley

Phys. Chem. Chem. Phys., 2022, 24, 22426 DOI:10.1039/D2CP03434D

Understanding the n → π* non-covalent interaction using different experimental and theoretical approaches

Prakash Panwaria and Aloke Das

Phys. Chem. Chem. Phys., 2022, 24, 22371 DOI:10.1039/D2CP02070J

Critical problems faced in Raman-based energy transport characterization of nanomaterials

Ridong Wang, Nicholas Hunter, Hamidreza Zobeiri, Shen Xu and Xinwei Wang

Phys. Chem. Chem. Phys., 2022, 24, 22390 DOI:10.1039/D2CP02126A

Issue 36

Enhanced elastic scattering of He2 and He3 from solids by multiple-edge diffraction

Lee Yeong Kim, Sanghwan Park, Chang Young Lee, Wieland Schöllkopf and Bum Suk Zhao

Phys. Chem. Chem. Phys., 2022, 24, 21593 DOI:10.1039/D2CP02641D

Investigating the abnormal conductivity behaviour of divalent cations in low dielectric constant tetraglyme-based electrolytes

Long Hoang Bao Nguyen, Tanguy Picard, Cristina Iojoiu, Fannie Alloin, Nicolas Sergent, Marie-Liesse Doublet and Jean-Sébastien Filhol

Phys. Chem. Chem. Phys., 2022, 24, 21601 DOI:10.1039/D2CP03200G

Extremely broadband light absorption by bismuth-based metamaterials involving hybrid resonances

Jun Wu, Dengchao Huang, Biyuan Wu and Xiaohu Wu

Phys. Chem. Chem. Phys., 2022, 24, 21612 DOI:10.1039/D2CP02869G

Merging liquid crystalline self-assembly and linear optical properties of merocyanines via tailored donor units

Philipp Ehni, Soeren M. Bauch, Patrick M. Becker, Wolfgang Frey, Anna Zens, Johannes Kästner, Yann Molard and Sabine Laschat

Phys. Chem. Chem. Phys., 2022, 24, 21617 DOI:10.1039/D2CP02237K

Issue 35

Stable excited dication: trapping on the S1 state of formaldehyde dication after strong field ionization

Vaibhav Singh, Chuan Cheng, Thomas Weinacht and Spiridoula Matsika

Phys. Chem. Chem. Phys., 2022, 24, 20701 DOI:10.1039/D2CP02604J

Atomistic simulation of helium diffusion and clustering in plutonium dioxide

Elanor Murray, Ying Zhou, Peter Slater, Roger Smith, Pooja Goddard and Helen Steele

Phys. Chem. Chem. Phys., 2022, 24, 20709 DOI:10.1039/D2CP02244C

Issue 34

Quantum error correction with molecular spin qudits

Mario Chizzini, Luca Crippa, Luca Zaccardi, Emilio Macaluso, Stefano Carretta, Alessandro Chiesa and Paolo Santini

Phys. Chem. Chem. Phys., 2022, 24, 20030 DOI:10.1039/D2CP01228F

Unraveling the stochastic transition mechanism between oscillation states by the landscape and the minimum action path theory

Jintong Lang and Chunhe Li

Phys. Chem. Chem. Phys., 2022, 24, 20050 DOI:10.1039/D2CP01385A

Correlation anisotropy driven Kosterlitz–Thouless-type quantum phase transition in a Kondo simulator

Wang-Huai Zhou, Jun Zhang, Nan Nan, Wei Li, Ze-Dong He, Zhan-Wu Zhu, Yun-Pei Wu and Yong-Chen Xiong

Phys. Chem. Chem. Phys., 2022, 24, 20040 DOI:10.1039/D2CP01668K

Issue 33

Black phosphorene/NP heterostructure as a novel anode material for Li/Na-ion batteries

Yanwei Wang, Wu Tian, Huijuan Zhang and Yu Wang

Phys. Chem. Chem. Phys., 2022, 24, 19697 DOI:10.1039/D2CP02922G

Coupling of plasmonic nanoparticles on a semiconductor substrate via a modified discrete dipole approximation method

Diogo F. Carvalho, Manuel A. Martins, Paulo A. Fernandes and M. Rosário P. Correia

Phys. Chem. Chem. Phys., 2022, 24, 19705 DOI:10.1039/D2CP02446B

Asymptotic behavior of the electron-atom Compton profile due to the intramolecular H-atom motion in H2

Yuuki Onitsuka, Yuichi Tachibana and Masahiko Takahashi

Phys. Chem. Chem. Phys., 2022, 24, 19716 DOI:10.1039/D2CP02461F

Issue 32

Operando resonant soft X-ray emission spectroscopy of the LiMn2O4 cathode using an aqueous electrolyte solution

Daisuke Asakura, Yusuke Nanba, Hideharu Niwa, Hisao Kiuchi, Jun Miyawaki, Masashi Okubo, Hirofumi Matsuda, Yoshihisa Harada and Eiji Hosono

Phys. Chem. Chem. Phys., 2022, 24, 19177 DOI:10.1039/D2CP01040B

Suppressing non-radiative decay of photochromic organic molecular systems in the strong coupling regime

Rafael C. Couto and Markus Kowalewski

Phys. Chem. Chem. Phys., 2022, 24, 19199 DOI:10.1039/D2CP00774F

Interstellar hide and go seek: C3H4O. There and back (again)

Terri E. Field-Theodore and Peter R. Taylor

Phys. Chem. Chem. Phys., 2022, 24, 19184 DOI:10.1039/D2CP00995A

Issue 31

Transition between growth of dense and porous films: theory of dual-layer SEI

Lars von Kolzenberg, Martin Werres, Jonas Tetzloff and Birger Horstmann

Phys. Chem. Chem. Phys., 2022, 24, 18469 DOI:10.1039/D2CP00188H

Anomalous diffusion, aging, and nonergodicity of scaled Brownian motion with fractional Gaussian noise: overview of related experimental observations and models

Wei Wang, Ralf Metzler and Andrey G. Cherstvy

Phys. Chem. Chem. Phys., 2022, 24, 18482 DOI:10.1039/D2CP01741E

Intrinsic fluorescence from firefly oxyluciferin monoanions isolated in vacuo

Christina Kjær, Jeppe Langeland and Steen Brøndsted Nielsen

Phys. Chem. Chem. Phys., 2022, 24, 18505 DOI:10.1039/D2CP02024F

Issue 30

Variation of bending rigidity with material density: bilayer silica with nanoscale holes

Martin Tømterud, Sabrina D. Eder, Christin Büchner, Markus Heyde, Hans-Joachim Freund, Joseph R. Manson and Bodil Holst

Phys. Chem. Chem. Phys., 2022, 24, 17941 DOI:10.1039/D2CP01960D

Deep sea osmolytes in action: their effect on protein–ligand binding under high pressure stress

Armin Kamali, Nisrine Jahmidi-Azizi, Rosario Oliva and Roland Winter

Phys. Chem. Chem. Phys., 2022, 24, 17966 DOI:10.1039/D2CP01769E

Energetics and exchange of xenon and water in a prototypic cryptophane-A biosensor structure

Perttu Hilla and Juha Vaara

Phys. Chem. Chem. Phys., 2022, 24, 17946 DOI:10.1039/D2CP01889F

Photo-induced ligand substitution of Cr(CO)6 in 1-pentanol probed by time resolved X-ray absorption spectroscopy

Eric J. Mascarenhas, Mattis Fondell, Robby Büchner, Sebastian Eckert, Vinícius Vaz da Cruz and Alexander Föhlisch

Phys. Chem. Chem. Phys., 2022, 24, 17979 DOI:10.1039/D1CP05834G

Issue 29

All-electron many-body approach to resonant inelastic X-ray scattering

Christian Vorwerk, Francesco Sottile and Claudia Draxl

Phys. Chem. Chem. Phys., 2022, 24, 17439 DOI:10.1039/D2CP00994C

Photochemically triggered cheletropic formation of cyclopropenone (c-C3H2O) from carbon monoxide and electronically excited acetylene

Jia Wang, N. Fabian Kleimeier, Rebecca N. Johnson, Samer Gozem, Matthew J. Abplanalp, Andrew M. Turner, Joshua H. Marks and Ralf I. Kaiser

Phys. Chem. Chem. Phys., 2022, 24, 17449 DOI:10.1039/D2CP01978G

Impact of backbone linkage positions on the molecular aggregation behavior of polymer photovoltaic materials

Jinyue Zhu, Yanfang Liu, Shaohua Huang, Shuguang Wen, Xichang Bao, Mian Cai and Jingwen Li

Phys. Chem. Chem. Phys., 2022, 24, 17462 DOI:10.1039/D2CP01060G

Issue 28

Acidity scales of deep eutectic solvents based on IR and NMR

Fengyi Zhou, Ruifen Shi, Yingxiong Wang, Zhimin Xue, Baolong Zhang and Tiancheng Mu

Phys. Chem. Chem. Phys., 2022, 24, 16973 DOI:10.1039/D2CP01816K

Phot0, a plausible primeval pigment on Earth and rocky exoplanets

Juan García de la Concepción, Luis Cerdán, Pablo Marcos-Arenal, Mercedes Burillo-Villalobos, Nuria Fonseca-Bonilla, Rubén Lizcano-Vaquero, María-Ángeles López-Cayuela, José A. Caballero and Felipe Gómez

Phys. Chem. Chem. Phys., 2022, 24, 16979 DOI:10.1039/D2CP01703B

Reaction-driven selective CO2 hydrogenation to formic acid on Pd(111)

Hong Zhang, Xuelong Wang and Ping Liu

Phys. Chem. Chem. Phys., 2022, 24, 16997 DOI:10.1039/D2CP01971J

SANS characterization of time dependent, slow molecular exchange in an SDS micellar system

Tooba Shoaib, Jae-Min Ha, Youngkyu Han, Wei-Ren Chen and Changwoo Do

Phys. Chem. Chem. Phys., 2022, 24, 16988 DOI:10.1039/D2CP00930G

Issue 27

Molecular simulation of enhanced separation of humid air components using GO–PVA nanocomposite membranes under differential pressures

Yilin Liu, Jincai Su, Fei Duan, Xin Cui, Weichao Yan and Liwen Jin

Phys. Chem. Chem. Phys., 2022, 24, 16442 DOI:10.1039/D2CP01411D

Solvation in nitration of benzene and the valence electronic structure of the Wheland intermediate

Kaho Nakatani, Sho Teshigawara, Yuta Tanahashi, Kento Kasahara, Masahiro Higashi and Hirofumi Sato

Phys. Chem. Chem. Phys., 2022, 24, 16453 DOI:10.1039/D2CP01699K

SABRE enhancement with oscillating pulse sequences

Xiaoqing Li, Jacob R. Lindale, Shannon L. Eriksson and Warren S. Warren

Phys. Chem. Chem. Phys., 2022, 24, 16462 DOI:10.1039/D2CP00899H

Issue 26

Topological fine structure of smectic grain boundaries and tetratic disclination lines within three-dimensional smectic liquid crystals

Paul A. Monderkamp, René Wittmann, Michael te Vrugt, Axel Voigt, Raphael Wittkowski and Hartmut Löwen

Phys. Chem. Chem. Phys., 2022, 24, 15691 DOI:10.1039/D2CP00060A

B96: a complete core–shell structure with high symmetry

Linwei Sai, Xue Wu and Fengyu Li

Phys. Chem. Chem. Phys., 2022, 24, 15687 DOI:10.1039/D2CP01865A

Charge doping to flat AgF2 monolayers in a chemical capacitor setup

Daniel Jezierski, Adam Grzelak, Xiaoqiang Liu, Shishir Kumar Pandey, Maria N. Gastiasoro, José Lorenzana, Ji Feng and Wojciech Grochala

Phys. Chem. Chem. Phys., 2022, 24, 15705 DOI:10.1039/D2CP00179A

Issue 25

Computational vibrational spectroscopy of molecule–surface interactions: what is still difficult and what can be done about it

Sergei Manzhos and Manabu Ihara

Phys. Chem. Chem. Phys., 2022, 24, 15158 DOI:10.1039/D2CP01389D

Quantum spin Hall effect in tilted penta silicene and its isoelectronic substitutions

Lijin Zhan, Yimei Fang, Ruotong Zhang, Xiancong Lu, Tie-yu Lü, Xinrui Cao, Zizhong Zhu and Shunqing Wu

Phys. Chem. Chem. Phys., 2022, 24, 15201 DOI:10.1039/D2CP01390H

Chromone–methanol clusters in the electronic ground and lowest triplet state: a delicate interplay of non-covalent interactions

Pol Boden, Patrick H. Strebert, Marcel Meta, Fabian Dietrich, Christoph Riehn and Markus Gerhards

Phys. Chem. Chem. Phys., 2022, 24, 15208 DOI:10.1039/D2CP01341J

Issue 24

Size-dependent H and H2 formation by infrared multiple photon dissociation spectroscopy of hydrated vanadium cations, V+(H2O)n, n = 3–51

Jakob Heller, Ethan M. Cunningham, Jessica C. Hartmann, Christian van der Linde, Milan Ončák and Martin K. Beyer

Phys. Chem. Chem. Phys., 2022, 24, 14699 DOI:10.1039/D2CP00833E

Water on porous, nitrogen-containing layered carbon materials: the performance of computational model chemistries

Christopher Penschke, Robert Edler von Zander, Alkit Beqiraj, Anna Zehle, Nicolas Jahn, Rainer Neumann and Peter Saalfrank

Phys. Chem. Chem. Phys., 2022, 24, 14709 DOI:10.1039/D2CP00657J

Hydrogen bond redistribution effects in mixtures of protic ionic liquids sharing the same cation: non-ideal mixing with large negative mixing enthalpies

Benjamin Golub, Daniel Ondo, Viviane Overbeck, Ralf Ludwig and Dietmar Paschek

Phys. Chem. Chem. Phys., 2022, 24, 14740 DOI:10.1039/D2CP01209J

An optimal acquisition scheme for Q-band EPR distance measurements using Cu2+-based protein labels

Xiaowei Bogetti, Zikri Hasanbasri, Hannah R. Hunter and Sunil Saxena

Phys. Chem. Chem. Phys., 2022, 24, 14727 DOI:10.1039/D2CP01032A

Issue 23

pH dependent reactivity of boehmite surfaces from first principles molecular dynamics

William Smith, Maxime Pouvreau, Kevin Rosso and Aurora E. Clark

Phys. Chem. Chem. Phys., 2022, 24, 14177 DOI:10.1039/D2CP00534D

Designing 3d metal oxides: selecting optimal density functionals for strongly correlated materials

Ina Østrøm, Md. Anower Hossain, Patrick A. Burr, Judy N. Hart and Bram Hoex

Phys. Chem. Chem. Phys., 2022, 24, 14119 DOI:10.1039/D2CP01303G

Femtosecond dynamics of stepwise two-photon ionization in solutions as revealed by pump–repump–probe detection with a burst mode of photoexcitation

Hikaru Sotome, Masafumi Koga, Tomoya Sawada and Hiroshi Miyasaka

Phys. Chem. Chem. Phys., 2022, 24, 14187 DOI:10.1039/D1CP03866D

Issue 22

Photoionization of the aqueous phase: clusters, droplets and liquid jets

Ruth Signorell and Bernd Winter

Phys. Chem. Chem. Phys., 2022, 24, 13438 DOI:10.1039/D2CP00164K

π-Topology and ultrafast excited-state dynamics of remarkably photochemically stabilized pentacene derivatives with radical substituents

Nishiki Minami, Kohei Yoshida, Keijiro Maeguchi, Ken Kato, Akihiro Shimizu, Genta Kashima, Masazumi Fujiwara, Chiasa Uragami, Hideki Hashimoto and Yoshio Teki

Phys. Chem. Chem. Phys., 2022, 24, 13514 DOI:10.1039/D2CP00683A

Issue 21

Representing globally accurate reactive potential energy surfaces with complex topography by combining Gaussian process regression and neural networks

Zijiang Yang, Hanghang Chen and Maodu Chen

Phys. Chem. Chem. Phys., 2022, 24, 12827 DOI:10.1039/D2CP00719C

Understanding specific ion effects and the Hofmeister series

Kasimir P. Gregory, Gareth R. Elliott, Hayden Robertson, Anand Kumar, Erica J. Wanless, Grant B. Webber, Vincent S. J. Craig, Gunther G. Andersson and Alister J. Page

Phys. Chem. Chem. Phys., 2022, 24, 12682 DOI:10.1039/D2CP00847E

Interfacial thermal transport of graphene/β-Ga2O3 heterojunctions: a molecular dynamics study with a self-consistent interatomic potential

Shilin Dong, Bowen Yang, Qian Xin, Xin Lan, Xinyu Wang and Gongming Xin

Phys. Chem. Chem. Phys., 2022, 24, 12837 DOI:10.1039/D1CP05749A

Issue 20

Rapid analytical CEST spectroscopy of competitive host–guest interactions using spatial parallelization with a combined approach of variable flip angle, keyhole and averaging (CAVKA)

Hen-Amit Morik, Patrick Schuenke and Leif Schröder

Phys. Chem. Chem. Phys., 2022, 24, 12126 DOI:10.1039/D2CP01099B

(De)localization dynamics of molecular excitons: comparison of mixed quantum-classical and fully quantum treatments

Evgenii Titov, Tristan Kopp, Joscha Hoche, Alexander Humeniuk and Roland Mitrić

Phys. Chem. Chem. Phys., 2022, 24, 12136 DOI:10.1039/D2CP00586G

Exploring the materials space in the smallest particle size range: from heterogeneous catalysis to electrocatalysis and photocatalysis

Juraj Jašík, Alessandro Fortunelli and Štefan Vajda

Phys. Chem. Chem. Phys., 2022, 24, 12083 DOI:10.1039/D1CP05677H

Pt- and Pd-modified transition metal nitride catalysts for the hydrogen evolution reaction

Damilola Ologunagba and Shyam Kattel

Phys. Chem. Chem. Phys., 2022, 24, 12149 DOI:10.1039/D2CP00792D

Issue 19

Adsorption and exchange reactions of iodine molecules at the alumina surface: modelling alumina-iodine reaction mechanisms

Kelsea K. Miller, Armando de Rezende, Adelia J. A. Aquino, Daniel Tunega and Michelle L. Pantoya

Phys. Chem. Chem. Phys., 2022, 24, 11501 DOI:10.1039/D1CP05924F

Semi-empirical and linear-scaling DFT methods to characterize duplex DNA and G-quadruplexes in the presence of interacting small molecules

Iker Ortiz de Luzuriaga, Sawssen Elleuchi, Khaled Jarraya, Emilio Artacho, Xabier López and Adrià Gil

Phys. Chem. Chem. Phys., 2022, 24, 11510 DOI:10.1039/D2CP00214K

Triplet–triplet annihilation photon upconversion from diphenylhexatriene and ring-substituted derivatives in solution

Toshiko Mizokuro, Kenji Kamada and Yoriko Sonoda

Phys. Chem. Chem. Phys., 2022, 24, 11520 DOI:10.1039/D1CP04784A

Issue 18

Detection of remote proton–nitrogen correlations by 1H-detected 14N overtone solid-state NMR at fast MAS

Nghia Tuan Duong and Yusuke Nishiyama

Phys. Chem. Chem. Phys., 2022, 24, 10717 DOI:10.1039/D2CP00155A

Structure of water-in-salt and water-in-bisalt electrolytes

Miguel Angel González, Hiroshi Akiba, Oleg Borodin, Gabriel Julio Cuello, Louis Hennet, Shinji Kohara, Edward J. Maginn, Lucile Mangin-Thro, Osamu Yamamuro, Yong Zhang, David L. Price and Marie-Louise Saboungi

Phys. Chem. Chem. Phys., 2022, 24, 10727 DOI:10.1039/D2CP00537A

Excited state dynamics of protonated dopamine: hydration and conformation effects

Keisuke Hirata, Ken-Ichi Kasai, Koki Yoshizawa, Gilles Grégoire, Shun-Ichi Ishiuchi and Masaaki Fujii

Phys. Chem. Chem. Phys., 2022, 24, 10737 DOI:10.1039/D2CP00543C

 

Issue 17

Evaluation of interfacial misfit strain field of heterostructures using STEM nano secondary moiré method

Yao Zhao, Yang Yang, Huihui Wen, Chao Liu, Xianfu Huang and Zhanwei Liu

Phys. Chem. Chem. Phys., 2022, 24, 9848 DOI:10.1039/D1CP05891F

Probing the electronic and ionic transport in topologically distinct redox-active metal–organic frameworks in aqueous electrolytes

Cheng-Hui Shen, Yu-Hsiu Chen, Yi-Ching Wang, Tzu-En Chang, You-Liang Chen and Chung-Wei Kung

Phys. Chem. Chem. Phys., 2022, 24, 9855 DOI:10.1039/D2CP00117A

Post-doping induced morphology evolution boosts Mn2+ luminescence in the Cs2NaBiCl6:Mn2+ phosphor

Shuangqiang Fang, Ting Wang, Shuangshuang He, Tao Han, Mingsheng Cai, Bitao Liu, Vladimir I. Korepanov and Tianchun Lang

Phys. Chem. Chem. Phys., 2022, 24, 9866 DOI:10.1039/D1CP05903C

Issue 16

Surface electronic corrugation of a one-dimensional topological metal: Bi(114)

Stephan J. Schmutzler, Adrian Ruckhofer, Wolfgang E. Ernst and Anton Tamtögl

Phys. Chem. Chem. Phys., 2022, 24, 9146 DOI:10.1039/D1CP05284E

Issue 15

Simple and efficient visualization of aromaticity: bond currents calculated from NICS values

Eno Paenurk and Renana Gershoni-Poranne

Phys. Chem. Chem. Phys., 2022, 24, 8631 DOI:10.1039/D1CP05757J

Issue 14

Photoelectron circular dichroism in angle-resolved photoemission from liquid fenchone

Marvin N. Pohl, Sebastian Malerz, Florian Trinter, Chin Lee, Claudia Kolbeck, Iain Wilkinson, Stephan Thürmer, Daniel M. Neumark, Laurent Nahon, Ivan Powis, Gerard Meijer, Bernd Winter and Uwe Hergenhahn

Phys. Chem. Chem. Phys., 2022, 24, 8081 DOI:10.1039/D1CP05748K

Issue 13

Metal-nanocluster science and technology: my personal history and outlook

Yuichi Negishi

Phys. Chem. Chem. Phys., 2022, 24, 7569 DOI:10.1039/D1CP05689A

Issue 12

Formation of protonated water–hydrogen clusters in an ion trap mass spectrometer at room temperature

Dongbo Mi, Junqiang Xu, Yunpeng Zhang, Tenggao Zhu, Jiewen Ouyang, Xiaofeng Dong and Konstantin Chingin

Phys. Chem. Chem. Phys., 2022, 24, 7180 DOI:10.1039/D1CP04516D

Issue 11

Photoelectron elliptical dichroism spectroscopy of resonance-enhanced multiphoton ionization via the 3s, 3p and 3d Rydberg series in fenchone

Sandra Beauvarlet, Etienne Bloch, Debobrata Rajak, Dominique Descamps, Baptiste Fabre, Stéphane Petit, Bernard Pons, Yann Mairesse and Valérie Blanchet

Phys. Chem. Chem. Phys., 2022, 24, 6415 DOI:10.1039/D1CP05618B

 

Issue 10

Gas phase protonated nicotine is a mixture of pyridine- and pyrrolidine-protonated conformers: implications for its native structure in the nicotinic acetylcholine receptor

Naoya Takeda, Keisuke Hirata, Kazuya Tsuruta, Garrett D. Santis, Sotiris S. Xantheas, Shun-ichi Ishiuchi and Masaaki Fujii

Phys. Chem. Chem. Phys., 2022, 24, 5786 DOI:10.1039/D1CP05175J

Issue 9

Transfer learned potential energy surfaces: accurate anharmonic vibrational dynamics and dissociation energies for the formic acid monomer and dimer

Silvan Käser and Markus Meuwly

Phys. Chem. Chem. Phys., 2022, 24, 5269 DOI:10.1039/D1CP04393E

Issue 8

Physical aging in aqueous nematic gels of a swelling nanoclay: sol (phase) to gel (state) transition

Mohammad Shoaib, Nahid Molaei and Erin R. Bobicki

Phys. Chem. Chem. Phys., 2022, 24, 4703 DOI:10.1039/D1CP03399A

Issue 7

Revealing scenarios of interzeolite conversion from FAU to AEI through the variation of starting materials

Zhendong Liu, Anand Chokkalingam, Shoko Miyagi, Masato Yoshioka, Tomoya Ishikawa, Hiroki Yamada, Koji Ohara, Nao Tsunoji, Yusuke Naraki, Tsuneji Sano, Tatsuya Okubo and Toru Wakihara

Phys. Chem. Chem. Phys., 2022, 24, 4136 DOI:10.1039/D1CP03751J

There is still plenty of room for layer-by-layer assembly for constructing nanoarchitectonics-based materials and devices

Katsuhiko Ariga, Yuri Lvov and Gero Decher

Phys. Chem. Chem. Phys., 2022, 24, 4097 DOI:10.1039/D1CP04669A

The universal relationship between sample dimensions and cooperative phenomena: effects of fractal dimension on the electronic properties of high-TC cuprate observed using electron spin resonance

Toshio Naito and Yoshiaki Fukuda

Phys. Chem. Chem. Phys., 2022, 24, 4147 DOI:10.1039/D1CP04709D

Issue 6

Threshold photoelectron spectroscopy of 9-methyladenine: theory and experiment

K. Laamiri, G. A. Garcia, L. Nahon, A. Ben Houria, R. Feifel and M. Hochlaf

Phys. Chem. Chem. Phys., 2022, 24, 3523 DOI:10.1039/D1CP03729C

Natural reaction orbitals for characterizing electron transfer responsive to nuclear coordinate displacement

Shuichi Ebisawa, Masatoshi Hasebe, Takuro Tsutsumi, Takao Tsuneda and Tetsuya Taketsugu

Phys. Chem. Chem. Phys., 2022, 24, 3532 DOI:10.1039/D1CP04491E

Unleashing the shape of L-DOPA at last

Miguel Sanz-Novo, Iker León, Elena R. Alonso and José L. Alonso

Phys. Chem. Chem. Phys., 2022, 24, 3546 DOI:10.1039/D1CP05066D

Issue 5

Interaction of nanoparticles with lipid films: the role of symmetry and shape anisotropy

Lucrezia Caselli, Andrea Ridolfi, Gaetano Mangiapia, Pierfrancesco Maltoni, Jean-François Moulin, Debora Berti, Nina-Juliane Steinke, Emil Gustafsson, Tommy Nylander and Costanza Montis

Phys. Chem. Chem. Phys., 2022, 24, 2762 DOI:10.1039/D1CP03201A

Pulsed-ramped-field-ionization zero-kinetic-energy photoelectron spectroscopy: a methodological advance

Oliver J. Harper, Ning L. Chen, Séverine Boyé-Péronne and Bérenger Gans

Phys. Chem. Chem. Phys., 2022, 24, 2777 DOI:10.1039/D1CP04569E

Progress towards machine learning reaction rate constants

Evan Komp, Nida Janulaitis and Stéphanie Valleau

Phys. Chem. Chem. Phys., 2022, 24, 2692 DOI:10.1039/D1CP04422B

Issue 4

Unveiling the role of pyrylium frameworks on π-stacking interactions: a combined ab initio and experimental study

Reyes Núñez-Franco, Gonzalo Jiménez-Osés, Jesús Jiménez-Barbero, Francisca Cabrera-Escribano and Antonio Franconetti

Phys. Chem. Chem. Phys., 2022, 24, 1965 DOI:10.1039/D1CP02622D

Can the local electric field be a descriptor of catalytic activity? A case study on chorismate mutase

Shakir Ali Siddiqui and Kshatresh Dutta Dubey

Phys. Chem. Chem. Phys., 2022, 24, 1974 DOI:10.1039/D1CP03978D

Intrachain photophysics of a donor–acceptor copolymer

Hak-Won Nho, Won-Woo Park, Byongkyu Lee, Seoyoung Kim, Changduk Yang and Oh-Hoon Kwon

Phys. Chem. Chem. Phys., 2022, 24, 1982 DOI:10.1039/D1CP04093F

Issue 3

Quantitative electronic structure and work-function changes of liquid water induced by solute

Bruno Credidio, Michele Pugini, Sebastian Malerz, Florian Trinter, Uwe Hergenhahn, Iain Wilkinson, Stephan Thürmer and Bernd Winter

Phys. Chem. Chem. Phys., 2022, 24, 1310 DOI:10.1039/D1CP03165A

Building quantum mechanics quality force fields of proteins with the generalized energy-based fragmentation approach and machine learning

Zheng Cheng, Jiahui Du, Lei Zhang, Jing Ma, Wei Li and Shuhua Li

Phys. Chem. Chem. Phys., 2022, 24, 1326 DOI:10.1039/D1CP03934B

The electron attachment effect on the structure and properties of ortho-hydroxyaryl Schiff and Mannich bases – the hydrogen/proton transfer processes

Jerzy J. Jański, Szczepan Roszak, Kazimierz Orzechowski and Lucjan Sobczyk

Phys. Chem. Chem. Phys., 2022, 24, 1338 DOI:10.1039/D1CP03723D

 

 

 

Issue 2

Questioning the orbital picture of magnetic spin coupling: a real space alternative

A. Martín Pendás and E. Francisco

Phys. Chem. Chem. Phys., 2022, 24, 639 DOI:10.1039/D1CP03485E

Terahertz pump–probe of liquid water at 12.3 THz

Fabio Novelli, Claudius Hoberg, Ellen M. Adams, J. Michael Klopf and Martina Havenith

Phys. Chem. Chem. Phys., 2022, 24, 653 DOI:10.1039/D1CP03207K

Spectroscopic analysis focusing on ionic liquid/metal electrode and organic semiconductor interfaces in an electrochemical environment

Ichiro Tanabe

Phys. Chem. Chem. Phys., 2022, 24, 615 DOI:10.1039/D1CP04094D

Collective dynamics of molecular rotors in periodic mesoporous organosilica: a combined solid-state 2H-NMR and molecular dynamics simulation study

Antonio De Nicola, Andrea Correa, Silvia Bracco, Jacopo Perego, Piero Sozzani, Angiolina Comotti and Giuseppe Milano

Phys. Chem. Chem. Phys., 2022, 24, 666 DOI:10.1039/D1CP05013C

Issue 1

Facet-dependent CO2 reduction reactions on kesterite Cu2ZnSnS4 photo-electro-integrated electrodes

Ruifen Zhang, Xin Wen, Hongliang Peng, Yongpeng Xia, Fen Xu and Lixian Sun

Phys. Chem. Chem. Phys., 2022, 24, 48 DOI:10.1039/D1CP03595A

Dielectric properties of ice VII under the influence of time-alternating external electric fields

Zdenek Futera and Niall J. English

Phys. Chem. Chem. Phys., 2022, 24, 56 DOI:10.1039/D1CP04165G

Real-time observation of photoionization-induced water migration dynamics in 4-methylformanilide–water by picosecond time-resolved infrared spectroscopy and ab initio molecular dynamics simulations

Mitsuhiko Miyazaki, Tairiku Kamiya, Matthias Wohlgemuth, Kuntal Chatterjee, Roland Mitrić, Otto Dopfer and Masaaki Fujii

Phys. Chem. Chem. Phys., 2022, 24, 73 DOI:10.1039/D1CP03327A

Raman tensor of zinc-phosphide (Zn3P2): from polarization measurements to simulation of Raman spectra

Mischa Flór, Elias Z. Stutz, Santhanu P. Ramanandan, Mahdi Zamani, Rajrupa Paul, Jean-Baptiste Leran, Alexander P. Litvinchuk, Anna Fontcuberta i Morral and Mirjana Dimitrievska

Phys. Chem. Chem. Phys., 2022, 24, 63 DOI:10.1039/D1CP04322F

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Insights into 2D Materials PCCP themed collection now online and free to access

We are delighted to announce that the Physical Chemistry Chemical Physics (PCCP) themed collection Insights into 2D Materials is now online and free to access until the end of February 2023.

The scope of this collection covers topics including, but not limited to, physical and chemical properties of 2D materials, synthesis techniques, structural characterization, 2D and mixed-dimensional heterostructures, functionalization of 2D materials, flexible 2D devices, new novel 2D materials, and applications of 2D materials in biological systems, chemical sensing, and energy technologies.

Guest Edited by Professor Hui Zhao and Professor Sunmin Ryu, this collection aims to provide new insights into 2D materials from theoretical, computational, and experimental communities.

Read the full collection online
It includes:

Editorial
Insights into 2D materials
Hui Zhao and Sunmin Ryu
Phys. Chem. Chem. Phys., 2022, 24, 16940-16941. DOI: 10.1039/D2CP90105F

Perspective
Recent trends in covalent functionalization of 2D materials
Jae Hwan Jeong, Sojung Kang, Namwon Kim, Rakesh Joshi and Gwan-Hyoung Lee
Phys. Chem. Chem. Phys., 2022, 24, 10684-10711. DOI: 10.1039/D1CP04831G

Perspective
Studying 2D materials with advanced Raman spectroscopy: CARS, SRS and TERS
Leandro M. Malard, Lucas Lafeta, Renan S. Cunha, Rafael Nadas, Andreij Gadelha, Luiz Gustavo Cançado and Ado Jorio
Phys. Chem. Chem. Phys., 2021, 23, 23428-23444. DOI: 10.1039/D1CP03240B

Paper
Single sheets of graphene for fabrication of fibers with enhanced mechanical properties
Muhammad G. Salim, Luke A. Thimons, Min A. Kim, Brennan Carr, Michelle Montgomery, Nathan Tolman,a Tevis D. B. Jacobs and Haitao Liu
Phys. Chem. Chem. Phys., 2021, 23, 23124-23129. DOI: 10.1039/D1CP03238K

Paper
Charge-transfer dynamics in van der Waals heterojunctions formed by thiophene-based semiconductor polymers and exfoliated franckeite investigated from resonantly core-excited electron
Yunier Garcia-Basabe, David Steinberg, Lara M. Daminelli, Cesar D. Mendoza, E. A. Thoroh de Souza, Flavio C. Vicentin and Dunieskys G. Larrudé
Phys. Chem. Chem. Phys., 2021, 23, 16795-16805. DOI: 10.1039/D1CP01694F

Paper
Exploring the emerging of electronic and magnetic properties with adatom adsorption on a novel semiconductor monolayer: N2P6
Xinle Lu, Liaoxin Sun, Bing Fu, Shoutian Sun and Xiang Ye
Phys. Chem. Chem. Phys., 2021, 23, 22045-22056. DOI: 10.1039/D1CP03211A

We hope you enjoy reading the articles. Please get in touch if you have any questions about this themed collection or PCCP.

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We are delighted to announce that the Physical Chemistry Chemical Physics (PCCP) themed collection Fundamentals and Applications of Molecular Photoelectron Spectroscopy – Festschrift for Ivan Powis is now online and free to access until the end of January 2023

We are delighted to announce that the Physical Chemistry Chemical Physics (PCCP) themed collection Fundamentals and Applications of Molecular Photoelectron Spectroscopy – Festschrift for Ivan Powis is now online and free to access until the end of January 2023.

Ivan Powis has been a key player in many developments of photoelectron spectroscopy. He is particularly recognised as a pioneer of photoelectron circular dichroism, a field he triggered via two seminal theoretical papers published in 2000. Ivan has remained at the forefront of this growing field over the past two decades, and this Festschrift issue celebrates his great contributions and achievements.

Guest Edited by Professors Maurice Janssen, Laurent Nahon, Olga Smirnova and Albert Stolow, this collection highlights both fundamental and applied aspects of molecular photoionization processes, including photodetachment and a broad range of targets (from diatomics to liquid jets, including of course chiral systems), in all regimes of light-matter interaction.

Read the full issue online
It includes:

Editorial
Fundamentals and Applications of Molecular Photoelectron Spectroscopy – Festschrift for Ivan Powis
Maurice Janssen, Laurent Nahon, Olga Smirnova and Albert Stolow
Phys. Chem. Chem. Phys., 2022, 24, 24611-24613. DOI: 10.1039/D2CP90168D

Perspective
Photoionization of the aqueous phase: clusters, droplets and liquid jets
Ruth Signorell and Bernd Winter
Phys. Chem. Chem. Phys., 2022, 24, 13438-13460. DOI: 10.1039/D2CP00164K

Perspective
Time-resolved photoelectron spectroscopy: the continuing evolution of a mature technique
Michael S. Schuurman and Valérie Blanchet
Phys. Chem. Chem. Phys., 2022, 24, 20012-20024. DOI: 10.1039/D1CP05885A

Perspective
Photoelectron spectroscopy in molecular physical chemistry
Ingo Fischer and Stephen T. Pratt
Phys. Chem. Chem. Phys., 2022, 24, 1944-1959. DOI: 10.1039/D1CP04984D

Communication
Photo-isomerization of the isolated photoactive yellow protein chromophore: what comes before the primary step?
Cate S. Anstöter, Basile F. E. Curchod and Jan R. R. Verlet
Phys. Chem. Chem. Phys., 2021, 23, 1305-1309. DOI: 10.1039/D1CP05259D

Paper
Disentangling enantiosensitivity from dichroism using bichromatic fields
Andres F. Ordonez and Olga Smirnova
Phys. Chem. Chem. Phys., 2022, 24, 7264-7273. DOI: 10.1039/D1CP05833A

Paper
Vacuum ultraviolet photochemistry of sulfuric acid vapor: a combined experimental and theoretical study
Cuihong Zhang, Xiaoxiao Lin, Xiaofeng Tang, Christa Fittschen, Sebastian Hartweg, Gustavo A. Garcia, Bo Long, Weijun Zhang and Laurent Nahon
Phys. Chem. Chem. Phys., 2022, 24, 2015-2021. DOI: 10.1039/D1CP05237C

Paper
Ultraviolet photodissociation circular dichroism spectroscopy of protonated l-phenylalanyl-l-alanine in a cryogenic ion trap
Il Tae Yoo, Han Jun Eun, Ahreum Min, Chang Wook Jeon, Jinho Jeong, Jiyoung Heo and Nam Joon Kim
Phys. Chem. Chem. Phys., 2021, 23, 24180-24186. DOI: 10.1039/D1CP04030H

We hope you enjoy reading the articles. Please get in touch if you have any questions about this themed collection or PCCP.

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The 2022 PCCP Emerging Investigator Lectureship is awarded to Dr Basile Curchod!

This lectureship is awarded to recognise and support emerging scientists working in physical chemistry, chemical physics or biophysical chemistry, who are making outstanding contributions to their field at an early stage of their career. In 2021, nominations were open to all and were made by leading researchers from around the world. After careful deliberation, Dr Basile Curchod (University of Bristol)  was selected as the 2022 recipient by the PCCP Editorial Board. In addition, the  shortlisted nominees are invited to contribute to an Emerging Investigators themed collection, which will be published in 2023.

Basile F. E. Curchod was born in Vevey (Switzerland) and has been profoundly intrigued by the interaction between light and molecules since his studies at EPFL (Switzerland). During his PhD, he worked on developing theoretical tools to better understand photochemical reactions, that is, chemical reactions triggered by light. He carried on his research on this topic during two postdoctoral stays, one at Stanford University (USA) and the other at the Max Planck Institute in Halle (Germany). He then moved to Bristol (UK) as a Marie Skłodowska-Curie Fellow to work alongside experimentalists, applying his theoretical methods to understand the mechanistic details of some photochemical processes. In November 2017, he created the In Silico Photochemistry Group at Durham University (UK). In September 2018, he was awarded an ERC Starting Grant. He was promoted to Associate Professor in August 2021.

In March 2022, Basile moved to the Centre for Computational Chemistry at the University of Bristol as an Associate Professor in Theoretical Chemistry. Basile is the 2022 recipient of the Royal Society of Chemistry’s Marlow Award.

“Our group at the University of Bristol pursues a wide range of research interests, all aiming at studying the photochemistry and photophysics of molecules in silico. Its main interest resides in the development of trajectory-based methods for nonadiabatic quantum dynamics, and their extension to the description of light/matter interaction. Employing these developments and cutting-edge strategies to accelerate electronic-structure calculations, our group aims at understanding the importance of non-Born-Oppenheimer effects in atmospheric photochemical reactions (gas and aqueous phase) and the role played by athermal processes in the formation of photoproducts following a nonradiative decay.”
For more information on the In Silico Photochemistry Group, see the website www.in-silico-photochem.com and Twitter @insilphotochem

Dr Basile Curchod is awarded a travel bursary of £1000 to attend and give a lecture at a leading international event in 2023, where he will be presented his Lectureship award.

Many congratulations to Dr Basile Curchod on behalf of the PCCP Editorial Board, Editorial Office and Ownership Societies.

Nominations for the 2023 PCCP Emerging Investigator Lectureship will open this month, keep up to date with latest journal news on the blogTwitternewsletter and e-TOC alerts.

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Emerging Investigators 2021 themed collection is now online and free to access until the end of September 2022

We are delighted to announce that the Physical Chemistry Chemical Physics (PCCP) Emerging Investigators 2021 themed collection is now online and free to access until the end of September 2022.

The collection brings together excellent research carried out around the world by early career scientists in physical chemistry, chemical physics and biophysical chemistry. As outstanding researchers in the early stages of their independent careers, each contributor was nominated for the PCCP Emerging Investigator Lectureship and invited to contribute to this themed collection by the Editorial Board.

We congratulate those whose work is featured and hope you enjoy reading their contributions.

Read the full collection online for FREE

It includes:

Profile
Physical Chemistry Chemical Physics profiles: contributors to the Emerging Investigators 2021 issue
Phys. Chem. Chem. Phys., 2022, 24, 14113-14118. DOI: 10.1039/D2CP90064E

Paper
cistrans photoisomerisation of azobenzene: a fresh theoretical look
Isabella C. D. Merritt, Denis Jacquemin and Morgane Vacher
Phys. Chem. Chem. Phys., 2021, 23, 19155-19165. DOI: 10.1039/D1CP01873F

Paper
Compositional flexibility in Li–N–H materials: implications for ammonia catalysis and hydrogen storage
Joshua W. Makepeace, Jake M. Brittain, Alisha Sukhwani Manghnani, Claire A. Murray, Thomas J. Wood and William I. F. David
Phys. Chem. Chem. Phys., 2021, 23, 15091-15100. DOI: 10.1039/D1CP02440J

Paper
Experimental measurement and prediction of ionic liquid ionisation energies
Jake M. Seymour, Ekaterina Gousseva, Alexander I. Large, Coby J. Clarke, Peter Licence, Richard M. Fogarty, David A. Duncan, Pilar Ferrer, Federica Venturini, Roger A. Bennett, Robert G. Palgrave and Kevin R. J. Lovelock
Phys. Chem. Chem. Phys., 2021, 23, 20957-20973. DOI: 10.1039/D1CP02441H

Paper
Direct observation of the solvent organization and nuclear vibrations of [Ru(dcbpy)2(NCS)2]4−, [dcbpy = (4,4′-dicarboxy-2,2′-bipyridine)], via ab initio molecular dynamics
Fulvio Perrella, Alessio Petrone and Nadia Rega
Phys. Chem. Chem. Phys., 2021, 23, 22885-22896. DOI: 10.1039/D1CP03151A

Paper
Interaction of nanoparticles with lipid films: the role of symmetry and shape anisotropy
Lucrezia Caselli, Andrea Ridolfi, Gaetano Mangiapia, Pierfrancesco Maltoni, Jean-François Moulin, Debora Berti, Nina-Juliane Steinke, Emil Gustafsson, Tommy Nylander and Costanza Montis
Phys. Chem. Chem. Phys., 2022, 24, 2762-2776. DOI: 10.1039/D1CP03201A

Paper
Phenolic compounds alter the ion permeability of phospholipid bilayers via specific lipid interactions
Sheikh I. Hossain, Suvash C. Saha and Evelyne Deplazes
Phys. Chem. Chem. Phys., 2021, 23, 22352-22366. DOI: 10.1039/D1CP03250J

We hope you enjoy reading the articles. Please get in touch if you have any questions about this themed collection or PCCP.

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Developments in Ultrafast Spectroscopy is now online and free to access until the start of September 2022

We are delighted to announce that the Physical Chemistry Chemical Physics (PCCP) themed collection Developments in Ultrafast Spectroscopy is now online and free to access until the start of September 2022.

The scope of this themed collection is designed to disseminate state-of-the-art theoretical and experimental developments, and to demonstrate their potential in the interpretation and prediction of a variety of processes at the physics-chemistry-biology-materials frontiers. By exploring the intimacy of matter, ultrafast spectroscopy not only provides detailed structural understanding but also in-depth knowledge of the processes that control primary functions, either at the atomic and molecular scale or in specific environments.

Guest Edited by Professor Chantal Daniel, Professor Luis Bañares, Professor Spiridoula Matsika and Professor Jin Zhao, this collection aims at promoting the ability of attosecond-to-picosecond laser pulses to decipher ultrafast dynamics of charge carriers, atoms and molecules in gas and condensed phases.

Read the full issue online
It includes:

Editorial
Developments in ultrafast spectroscopy
Chantal Daniel, Luis Bañares, Spiridoula Matsika and Jin Zhao
Phys. Chem. Chem. Phys., 2022, 24, 12082-12082. DOI: 10.1039/D2CP90063G

Perspective
Ultrafast processes: coordination chemistry and quantum theory
Chantal Daniel
Phys. Chem. Chem. Phys., 2021, 23, 43-58. DOI: 10.1039/D0CP05116K

Paper
Hot carrier relaxation in CsPbBr3 nanocrystals: electron–hole asymmetry and shape effects
Qiang Gao and Jun Kang
Phys. Chem. Chem. Phys., 2022, 24, 9891-9896. DOI: 10.1039/D2CP00634K

Paper
Effects of oxygen vacancies on the photoexcited carrier lifetime in rutile TiO2
Lili Zhang, Weibin Chu, Qijing Zheng and Jin Zhao
Phys. Chem. Chem. Phys., 2022, 24, 4743-4750. DOI: 10.1039/D1CP04248C

Paper
Ultrafast molecular dynamics in ionized 1- and 2-propanol: from simple fragmentation to complex isomerization and roaming mechanisms
Debadarshini Mishra, Juan Reino-González, Razib Obaid, Aaron C. LaForge, Sergio Díaz-Tendero, Fernando Martín and Nora Berrah
Phys. Chem. Chem. Phys., 2022, 24, 433-443. DOI: 10.1039/D1CP04011A

Paper
Ultrafast relaxation investigated by photoelectron circular dichroism: an isomeric comparison of camphor and fenchone
Valérie Blanchet, Dominique Descamps, Stéphane Petit, Yann Mairesse, Bernard Pons and Baptiste Fabre
Phys. Chem. Chem. Phys., 2021, 23, 25612-25628. DOI: 10.1039/D1CP03569J

Paper
Exciton delocalization length in chlorosomes investigated by lineshape dynamics of two-dimensional electronic spectra
Sunhong Jun, Cheolhee Yang, Seungjoo Choi, Megumi Isaji, Hitoshi Tamiaki, Hyotcherl Ihee and Jeongho Kim
Phys. Chem. Chem. Phys., 2021, 23, 24111-24117. DOI: 10.1039/D1CP03413H

We hope you enjoy reading the articles. Please get in touch if you have any questions about this themed collection or PCCP.

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Gordon F. Kirkbright and Edward Steers Bursary Awards, 2023

The Gordon F. Kirkbright bursary award is a prestigious annual award that assists a promising early career scientist of any nation to attend a recognised scientific meeting or visit a place of learning. The fund for this bursary was established in 1985 as a memorial to Professor Gordon Kirkbright in recognition of his contributions to analytical spectroscopy and to science in general.

Owing to the generosity of one of our former trustees, an eminent atomic spectroscopist, Professor Edward B.M. Steers, we are now able to award an annual Edward Steers bursary, in addition to the long standing Gordon Kirkbright bursary, to similarly assist a promising early scientist engaged in or utilising analytical spectroscopic techniques.

The ABS Trust defines early career as being either a student, or an employee in a non-tenured academic post or in industry, within 7 years of award of PhD excluding career breaks. The same conditions apply to each bursary.

Applications are invited for both the 2022 Gordon Kirkbright Bursary and the 2022 Edward Steers Bursary. Although both funds are administered by the ABS Trust, the Kirkbright award is not restricted to spectroscopists, but is open to all involved with or utilising analytical science-based techniques.

Application Forms can be downloaded via:

http://www.abstrust.org/kirkbright-and-steers-bursary-awards

or for further information visit:

http://www.abstrust.org/ or contact abstrustuk.kirkbright@gmail.com

The closing date for entries is 30 November 2022.

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PCCP Prize winners selected for the 102nd Chemical Society of Japan Annual Meeting

 

To celebrate the Chemical Society of Japan Annual Meeting, the RSC and the CSJ have partnered to select, commend and celebrate the outstanding achievements of young scientists in the community.

We are delighted to announce that the 2022 winners of the PCCP Prize for Outstanding Achievement of Young Scientists in Physical Chemistry and Chemical Physics were:

Shutaro Karashima (Project-Specific Assistant Professor, Kyoto University)

“Nonadiabatic Dynamics in Photochemical Reaction Studied by Ultrafast Photoelectron Spectroscopy”

Takefumi Kitao (Assistant Professor, The University of Tokyo)

“Development of Functional Electronic Materials via Confinement of Conjugated Polymers in Coordination Nanospaces”

 

Tomohiro Yasukawa (Project Assistant Professor, The University of Tokyo)

“Development of Heterogeneous Metal Nanoparticle Catalysts for Organic Synthesis Based on Polymer Incarceration Methods”

Congratulations to the winners.

The Chemical Society of Japan, originally established in 1848 as the Chemical Society, has a membership of 27,000, amongst which are 11 Nobel Laureates.

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PCCP Cover Gallery 2021

 

Issue 48

Morphological design strategies to tailor out-of-plane charge transport in conjugated polymer systems for device applications

J. K. Wenderott, Ban Xuan Dong and Peter F. Green

Phys. Chem. Chem. Phys., 2021, 23, 27076 DOI:10.1039/D1CP02476K

The dynamics of light-induced interfacial charge transfer of different dyes in dye-sensitized solar cells studied by ab initio molecular dynamics

Lanlan He, Yu Guo and Lars Kloo

Phys. Chem. Chem. Phys., 2021, 23, 27171 DOI:10.1039/D1CP02412D

Adsorption of lysozyme into a charged confining pore

Daniel L. Z. Caetano, Ralf Metzler, Andrey G. Cherstvy and Sidney J. de Carvalho

Phys. Chem. Chem. Phys., 2021, 23, 27195 DOI:10.1039/D1CP03185F

Hydrogen solution in high-entropy alloys

X. L. Ren, P. H. Shi, B. D. Yao, L. Wu, X. Y. Wu and Y. X. Wang

Phys. Chem. Chem. Phys., 2021, 23, 27185 DOI:10.1039/D1CP04151G

Issue 47

Cas12a target search and cleavage on force-stretched DNA

Marialucrezia Losito, Quentin M. Smith, Matthew D. Newton, Maria Emanuela Cuomo and David S. Rueda

Phys. Chem. Chem. Phys., 2021, 23, 26640 DOI:10.1039/D1CP03408A

Electromechanical coupling in elastomers: a correlation between electrostatic potential and fatigue failure

Yan A. Santos da Campo, Dylan Mehler, Ezequiel Lorenzett, Kelly S. Moreira, Ana L. Devens, Leandra P. dos Santos, Fernando Galembeck and Thiago A. L. Burgo

Phys. Chem. Chem. Phys., 2021, 23, 26653 DOI:10.1039/D1CP02442F

Fe–N–C electrocatalysts in the oxygen and nitrogen cycles in alkaline media: the role of iron carbide

Tomer Y. Burshtein, Denial Aias, Jin Wang, Matan Sananis, Eliyahu M. Farber, Oz M. Gazit, Ilya Grinberg and David Eisenberg

Phys. Chem. Chem. Phys., 2021, 23, 26674 DOI:10.1039/D1CP03650E

IR spectroscopic characterization of the co-adsorption of CO2 and H2 onto cationic Cun+ clusters

Olga V. Lushchikova, Máté Szalay, Hossein Tahmasbi, Ludo B. F. Juurlink, Jörg Meyer, Tibor Höltzl and Joost M. Bakker

Phys. Chem. Chem. Phys., 2021, 23, 26661 DOI:10.1039/D1CP03119H

Issue 46

Phonon transport in graphene based materials

Chenhan Liu, Ping Lu, Weiyu Chen, Yunshan Zhao and Yunfei Chen

Phys. Chem. Chem. Phys., 2021, 23, 26030 DOI:10.1039/D1CP02328D

Investigation of alkali and alkaline earth solvation structures in tetraglyme solvent

L. H. B. Nguyen, T. Picard, N. Sergent, C. Raynaud, J.-S. Filhol and M.-L. Doublet

Phys. Chem. Chem. Phys., 2021, 23, 26120 DOI:10.1039/D1CP02939H

Single-molecule studies reveal the distinction of strong and weak polyelectrolytes in aqueous solutions

Miao Yu, Xin Guo, Wu Zhao and Kai Zhang

Phys. Chem. Chem. Phys., 2021, 23, 26130 DOI:10.1039/D1CP03572J

Issue 45

Exploring the validity of the Stokes–Einstein relation in supercooled water using nanomolecular probes

Sharon Berkowicz and Fivos Perakis

Phys. Chem. Chem. Phys., 2021, 23, 25490 DOI:10.1039/D1CP02866A

Unravelling the role of charge transfer state during ultrafast intersystem crossing in compact organic chromophores

Meng Lv, Xueli Wang, Danhong Wang, Xiuhua Li, Yangyi Liu, Haifeng Pan, Sanjun Zhang, Jianhua Xu and Jinquan Chen

Phys. Chem. Chem. Phys., 2021, 23, 25455 DOI:10.1039/D1CP02912F

Theoretical study of the stability, structure, and optical spectra of small silver clusters and their formation using density functional theory

Mohsen Farshad, Duwage C. Perera and Jayendran C. Rasaiah

Phys. Chem. Chem. Phys., 2021, 23, 25507 DOI:10.1039/D1CP04070G

Prediction of 2D ferromagnetism and monovalent europium ions in EuBr/graphene heterojunctions

Haoyi Tan, Guangcun Shan and Gianfranco Pacchioni

Phys. Chem. Chem. Phys., 2021, 23, 25500 DOI:10.1039/D1CP02218K

Issue 44

High-fidelity first principles nonadiabaticity: diabatization, analytic representation of global diabatic potential energy matrices, and quantum dynamics

Yafu Guan, Changjian Xie, David R. Yarkony and Hua Guo

Phys. Chem. Chem. Phys., 2021, 23, 24962 DOI:10.1039/D1CP03008F

The electron-transfer intermediates of the oxygen evolution reaction (OER) as polarons by in situ spectroscopy

Hanna Lyle, Suryansh Singh, Michael Paolino, Ilya Vinogradov and Tanja Cuk

Phys. Chem. Chem. Phys., 2021, 23, 24984 DOI:10.1039/D1CP01760H

Photo-control of bimolecular reactions: reactivity of the long-lived Rhodamine 6G triplet excited state with ˙NO

Luke MacAleese, Bun Chan, Mathilde Bouakil, Philippe Dugourd and Richard A. J. O’Hair

Phys. Chem. Chem. Phys., 2021, 23, 25038 DOI:10.1039/D1CP02626G

Spherand complexes with Li+ and Na+ ions in the gas phase: encapsulation structure and characteristic unimolecular dissociation

Motoki Kida, Kanako Wada, Satoru Muramatsu, Rong Shang, Yohsuke Yamamoto and Yoshiya Inokuchi

Phys. Chem. Chem. Phys., 2021, 23, 25029 DOI:10.1039/D1CP03336K

Issue 43

Ultra-high thermal conductivities of tetrahedral carbon allotropes with non-simple structures

Qiang Chen, Pei Zhang, Tao Ouyang, Xiaoliang Zhang and Guangzhao Qin

Phys. Chem. Chem. Phys., 2021, 23, 24550 DOI:10.1039/D1CP02347K

Superparamagnetic nanoparticles with LC polymer brush shell as efficient dopants for ferronematic phases

Karin Koch, Matthias Kundt, Anda Barkane, Hajnalka Nadasi, Samira Webers, Joachim Landers, Heiko Wende, Alexey Eremin and Annette M. Schmidt

Phys. Chem. Chem. Phys., 2021, 23, 24557 DOI:10.1039/D1CP03005A

The electromagnetic performance of transition metal-substituted monolayer black arsenic-phosphorus

Changdong Zheng, Ke Jiang, Kailun Yao, Sicong Zhu and Kaiming Wu

Phys. Chem. Chem. Phys., 2021, 23, 24570 DOI:10.1039/D1CP02583J

Issue 42

Exciton delocalization length in chlorosomes investigated by lineshape dynamics of two-dimensional electronic spectra

Sunhong Jun, Cheolhee Yang, Seungjoo Choi, Megumi Isaji, Hitoshi Tamiaki, Hyotcherl Ihee and Jeongho Kim

Phys. Chem. Chem. Phys., 2021, 23, 24111 DOI:10.1039/D1CP03413H

Density functional theory studies of boron clusters with exotic properties in bonding, aromaticity and reactivity

Dongbo Zhao, Xin He, Meng Li, Bin Wang, Chunna Guo, Chunying Rong, Pratim K. Chattaraj and Shubin Liu

Phys. Chem. Chem. Phys., 2021, 23, 24118 DOI:10.1039/D1CP02516C

Exploring the binding mechanism of positive allosteric modulators in human metabotropic glutamate receptor 2 using molecular dynamics simulations

Panpan Wang, Xiaonan Gao, Ke Zhang, Qinglan Pei, Xiaobo Xu, Fengmei Yan, Jianghong Dong and Chenxi Jing

Phys. Chem. Chem. Phys., 2021, 23, 24125 DOI:10.1039/D1CP02157E

Issue 41

Interfacial acidity on the strontium titanate surface: a scaling paradigm and the role of the hydrogen bond

Robert C. Chapleski, Azhad U. Chowdhury, Kyle R. Mason, Robert L. Sacci, Benjamin Doughty and Sharani Roy

Phys. Chem. Chem. Phys., 2021, 23, 23478 DOI:10.1039/D1CP03587H

Parameter space exploration reveals interesting Mn-doped SrTiO3 structures

Gil M. Repa and Lisa A. Fredin

Phys. Chem. Chem. Phys., 2021, 23, 23486 DOI:10.1039/D1CP02417E

Challenges in tin perovskite solar cells

Mahmoud Aldamasy, Zafar Iqbal, Guixiang Li, Jorge Pascual, Fahad Alharthi, Antonio Abate and Meng Li

Phys. Chem. Chem. Phys., 2021, 23, 23413 DOI:10.1039/D1CP02596A

A simple derivation of the shell polarizability formula and investigation of the plasmonic behavior of aluminum nanoshells with the Mie theory

Chuanfu Huang and Heng Zhang

Phys. Chem. Chem. Phys., 2021, 23, 23501 DOI:10.1039/D1CP01699G

Issue 40

Molecular dynamics simulations of hyperbranched poly(ethylene imine)–graphene oxide nanocomposites as dye adsorbents for water purification

I. Tanis, E. Kostarellou and K. Karatasos

Phys. Chem. Chem. Phys., 2021, 23, 22874 DOI:10.1039/D1CP02461B

Direct observation of the solvent organization and nuclear vibrations of [Ru(dcbpy)2(NCS)2]4−, [dcbpy = (4,4′-dicarboxy-2,2′-bipyridine)], via ab initio molecular dynamics

Fulvio Perrella, Alessio Petrone and Nadia Rega

Phys. Chem. Chem. Phys., 2021, 23, 22885 DOI:10.1039/D1CP03151A

Spontaneous NaCl-doped ices Ih, Ic, III, V and VI. Understanding the mechanism of ion inclusion and its dependence on the crystalline structure of ice

M. M. Conde, M. Rovere and P. Gallo

Phys. Chem. Chem. Phys., 2021, 23, 22897 DOI:10.1039/D1CP02638K

Issue 39

Photochemistry and UV/vis spectroscopy of hydrated vanadium cations, V+(H2O)n, n = 1–41, a model system for photochemical hydrogen evolution

Jakob Heller, Tobias F. Pascher, Dominik Muß, Christian van der Linde, Martin K. Beyer and Milan Ončák

Phys. Chem. Chem. Phys., 2021, 23, 22251 DOI:10.1039/D1CP02382A

Oscillatory dynamics during the methanol electrooxidation reaction on Pt(111)

Kaline Nascimento da Silva and Elton Sitta

Phys. Chem. Chem. Phys., 2021, 23, 22263 DOI:10.1039/D1CP02490F

Local structure and NO adsorption/desorption property of Pd2+ cations at different paired Al sites in CHA zeolite

Shunsaku Yasumura, Taihei Ueda, Hajime Ide, Katsumasa Otsubo, Chong Liu, Nao Tsunoji, Takashi Toyao, Zen Maeno and Ken-ichi Shimizu

Phys. Chem. Chem. Phys., 2021, 23, 22273 DOI:10.1039/D1CP02668B

Issue 38

Super-electrophiles of tri- and tetra-anions stabilized by selected terminal groups and their role in binding noble gas atoms

Ming Min Zhong, Hong Fang, Deepika and Puru Jena

Phys. Chem. Chem. Phys., 2021, 23, 21496 DOI:10.1039/D1CP01969D

Electron attachment to isolated and microhydrated favipiravir

Barbora Sedmidubská, Thomas F. M. Luxford and Jaroslav Kočišek

Phys. Chem. Chem. Phys., 2021, 23, 21501 DOI:10.1039/D1CP02686K

Theoretical investigation of the enhancement of positron affinity by the vibration and dimerization of non-polar carbon disulfide

Miku Furushima, Daisuke Yoshida, Yukiumi Kita, Tomomi Shimazaki and Masanori Tachikawa

Phys. Chem. Chem. Phys., 2021, 23, 21512 DOI:10.1039/D1CP02808A

Reply to the ‘Comment on “Topography of the Free Energy Landscape on the Claisen–Schmidt Condensation: Solvent and Temperature Effect in the Rate-Controlling Step”’ by N. D. Coutinho, H. G. Machado, V. H. Carvalho-Silva and W. A. da Silva, Phys. Chem. Chem. Phys., 2021, 23, 6738

Nayara Dantas Coutinho, Hugo Gontijo Machado, Valter Henrique Carvalho-Silva and Wender Alves da Silva

Phys. Chem. Chem. Phys., 2021, 23, 22202 DOI:10.1039/D1CP02799A

Issue 37

Interacting resonances and antiresonances in conjugated hydrocarbons: exceptional points and bound states in the continuum

Nikolay Shubin, Aleksei Emelianov, Yuriy Uspenskii and Alexander Gorbatsevich

Phys. Chem. Chem. Phys., 2021, 23, 20854 DOI:10.1039/D1CP02504J

The impact of chromophore choice on the assembly kinetics and primary photochemistry of a red/green cyanobacteriochrome

David Buhrke

Phys. Chem. Chem. Phys., 2021, 23, 20867 DOI:10.1039/D1CP02696H

Catalyst deep neural networks (Cat-DNNs) in singlet fission property prediction

Shuqian Ye, Jiechun Liang and Xi Zhu

Phys. Chem. Chem. Phys., 2021, 23, 20835 DOI:10.1039/D1CP03594K

Issue 36

Probing reaction processes and reversibility in Earth-abundant Na3FeF6 for Na-ion batteries

Emily E. Foley, Anthony Wong, Rebecca C. Vincent, Alexis Manche, Aryan Zaveri, Eliovardo Gonzalez-Correa, Gabriel Ménard and Raphaële J. Clément

Phys. Chem. Chem. Phys., 2021, 23, 20052 DOI:10.1039/D1CP02763H

Fabrication of high quality electrochemical SERS (EC-SERS) substrates using physical vapour deposition

Carolyn G. Farling, Mary C. Stackaruk, Cory C. Pye and Christa L. Brosseau

Phys. Chem. Chem. Phys., 2021, 23, 20065 DOI:10.1039/D1CP02416G

Theoretical study of the mechanism of the solvent dependency of ESIPT in HBT

Keiji Naka, Hirofumi Sato and Masahiro Higashi

Phys. Chem. Chem. Phys., 2021, 23, 20080 DOI:10.1039/D0CP06604D

Mass spectrometric and theoretical study on the formation of uranyl hydride from uranyl carboxylate

Zhixin Xiong, Xiuting Chen and Yu Gong

Phys. Chem. Chem. Phys., 2021, 23, 20073 DOI:10.1039/D1CP03092B

Issue 35

cistrans photoisomerisation of azobenzene: a fresh theoretical look

Isabella C. D. Merritt, Denis Jacquemin and Morgane Vacher

Phys. Chem. Chem. Phys., 2021, 23, 19155 DOI:10.1039/D1CP01873F

Full-spectrum thermal analysis in twisted bilayer graphene

Wenxiang Liu, Yongqiang Wu, Yang Hong, Bo Hou, Jingchao Zhang and Yanan Yue

Phys. Chem. Chem. Phys., 2021, 23, 19166 DOI:10.1039/D1CP01715B

Solvent effect on the competition between weak and strong interactions in phenol solutions studied by near-infrared spectroscopy and DFT calculations

Mirosław Antoni Czarnecki, Yusuke Morisawa, Yukiteru Katsumoto, Tomoyuki Takaya, Swapnil Singh, Harumi Sato and Yukihiro Ozaki

Phys. Chem. Chem. Phys., 2021, 23, 19188 DOI:10.1039/D1CP02103F

Electronic excitation spectra of cerium oxides: from ab initio dielectric response functions to Monte Carlo electron transport simulations

Andrea Pedrielli, Pablo de Vera, Paolo E. Trevisanutto, Nicola M. Pugno, Rafael Garcia-Molina, Isabel Abril, Simone Taioli and Maurizio Dapor

Phys. Chem. Chem. Phys., 2021, 23, 19173 DOI:10.1039/D1CP01810H

Issue 34

Induced VCD and conformational chirality in host–guest complexes of a chiral ammonium salt with crown ethers

Luisa Weirich and Christian Merten

Phys. Chem. Chem. Phys., 2021, 23, 18300 DOI:10.1039/D1CP01846A

Progress in phase-sensitive sum frequency generation spectroscopy

Shoichi Yamaguchi and Takuhiro Otosu

Phys. Chem. Chem. Phys., 2021, 23, 18253 DOI:10.1039/D1CP01994E

Crucial impact of exchange between layers on temperature programmed desorption

Tobias Dickbreder, Ralf Bechstein and Angelika Kühnle

Phys. Chem. Chem. Phys., 2021, 23, 18314 DOI:10.1039/D1CP01924D

Wide-angle X-ray scattering and molecular dynamics simulations of supercooled protein hydration water

Maddalena Bin, Rafat Yousif, Sharon Berkowicz, Sudipta Das, Daniel Schlesinger and Fivos Perakis

Phys. Chem. Chem. Phys., 2021, 23, 18308 DOI:10.1039/D1CP02126E

 

Issue 33

Nuclear spin relaxation as a probe of zeolite acidity: a combined NMR and TPD investigation of pyridine in HZSM-5

Neil Robinson, Pierre Bräuer, Andrew P. E. York and Carmine D’Agostino

Phys. Chem. Chem. Phys., 2021, 23, 17752 DOI:10.1039/D1CP01515J

Dichotomy between heterotypic and homotypic interactions by a common chemical law

Jérôme J. Lacroix

Phys. Chem. Chem. Phys., 2021, 23, 17761 DOI:10.1039/D1CP02171K

Controlling radiolysis chemistry on the nanoscale in liquid cell scanning transmission electron microscopy

Juhan Lee, Daniel Nicholls, Nigel D. Browning and B. Layla Mehdi

Phys. Chem. Chem. Phys., 2021, 23, 17766 DOI:10.1039/D0CP06369J

Issue 32

Unveiling the mechanisms behind the ferroelectric response in the Sr(Nb,Ta)O2N oxynitrides

J. S. Gelves-Badillo, Aldo H. Romero and A. C. Garcia-Castro

Phys. Chem. Chem. Phys., 2021, 23, 17142 DOI:10.1039/D1CP01716K

Ferromagnetic Dirac half-metallicity in transition metal embedded honeycomb borophene

Yanxia Wang, Xue Jiang, Yi Wang and Jijun Zhao

Phys. Chem. Chem. Phys., 2021, 23, 17150 DOI:10.1039/D1CP01708J

The synergistic mechanisms of apo-ferritin structural transitions and Au(III) ion transportation: molecular dynamics simulations with the Markov state model

Xue Peng, Chenlin Lu, Zheng Liu and Diannan Lu

Phys. Chem. Chem. Phys., 2021, 23, 17158 DOI:10.1039/D1CP01828K

Issue 31

The redox potential of a heme cofactor in Nitrosomonas europaea cytochrome c peroxidase: a polarizable QM/MM study

Elizabeth A. Karnaukh and Ksenia B. Bravaya

Phys. Chem. Chem. Phys., 2021, 23, 16506 DOI:10.1039/D0CP06632J

Non-innocent ligand flavone and curcumin inspired ruthenium photosensitizers for solar energy conversion

Nicholas A. Lee, Ken T. Ngo, Gerald E. Gilligan, Massimilliano Lamberto and Jonathan Rochford

Phys. Chem. Chem. Phys., 2021, 23, 16516 DOI:10.1039/D1CP01853A

Energetics and optimal molecular packing for singlet fission in BN-doped perylenes: electronic adiabatic state basis screening

Anurag Singh, Alexander Humeniuk and Merle I. S. Röhr

Phys. Chem. Chem. Phys., 2021, 23, 16525 DOI:10.1039/D1CP01762D

Issue 30

Impact of tensile and compressive forces on the hydrolysis of cellulose and chitin

Hirokazu Kobayashi, Yusuke Suzuki, Takuya Sagawa, Kyoichi Kuroki, Jun-ya Hasegawa and Atsushi Fukuoka

Phys. Chem. Chem. Phys., 2021, 23, 15908 DOI:10.1039/D1CP01650D

Possible effects of fluxionality of a cavitand on its catalytic activity through confinement

Ranita Pal and Pratim Kumar Chattaraj

Phys. Chem. Chem. Phys., 2021, 23, 15817 DOI:10.1039/D1CP01826D

Coinage-metal pillarplexes hosts. Insights into host–guest interaction nature and luminescence quenching effects

Macarena Rojas-Poblete, Peter L. Rodríguez-Kessler, Raul Guajardo Maturana and Alvaro Muñoz-Castro

Phys. Chem. Chem. Phys., 2021, 23, 15917 DOI:10.1039/D1CP00849H

Issue 29

Electrochemical behavior and electrodeposition of gallium in 1,2-dimethoxyethane-based electrolytes

Wouter Monnens, Pin-Cheng Lin, Clio Deferm, Koen Binnemans and Jan Fransaer

Phys. Chem. Chem. Phys., 2021, 23, 15492 DOI:10.1039/D1CP01074C

Reconciling experimental and theoretical vibrational deactivation in low-energy O + N2 collisions

Qizhen Hong, Massimiliano Bartolomei, Fabrizio Esposito, Cecilia Coletti, Quanhua Sun and Fernando Pirani

Phys. Chem. Chem. Phys., 2021, 23, 15475 DOI:10.1039/D1CP01976G

Electronic-vibrational density evolution in a perylene bisimide dimer: mechanistic insights into excitation energy transfer

Sohang Kundu and Nancy Makri

Phys. Chem. Chem. Phys., 2021, 23, 15503 DOI:10.1039/D1CP02135D

Issue 28

Dissociation kinetics of propane–methane and butane–methane hydrates below the melting point of ice

Satoshi Takeya and Akihiro Hachikubo

Phys. Chem. Chem. Phys., 2021, 23, 15003 DOI:10.1039/D1CP01381E

Core–shell PdAu nanocluster catalysts to suppress sulfur poisoning

Shan Gao, Linxia Wang, Hui Li, Zunfeng Liu, Guoliang Shi, Jianfei Peng, Bin Wang, Weichao Wang and Kyeongjae Cho

Phys. Chem. Chem. Phys., 2021, 23, 15010 DOI:10.1039/D1CP01274F

On the thermodynamics of folding of an i-motif DNA in solution under favorable conditions

Jussara Amato, Federica D’Aria, Simona Marzano, Nunzia Iaccarino, Antonio Randazzo, Concetta Giancola and Bruno Pagano

Phys. Chem. Chem. Phys., 2021, 23, 15030 DOI:10.1039/D1CP01779A

Dynamics of aqueous peptide solutions in folded and disordered states examined by dynamic light scattering and dielectric spectroscopy

Jorge H. Melillo, Jan Philipp Gabriel, Florian Pabst, Thomas Blochowicz and Silvina Cerveny

Phys. Chem. Chem. Phys., 2021, 23, 15020 DOI:10.1039/D1CP01893K

Issue 27

Theory of the electrostatic surface potential and intrinsic dipole moments at the mixed ionic electronic conductor (MIEC)–gas interface

Nicholas J. Williams, Ieuan D. Seymour, Robert T. Leah, Subhasish Mukerjee, Mark Selby and Stephen J. Skinner

Phys. Chem. Chem. Phys., 2021, 23, 14569 DOI:10.1039/D1CP01639C

Diffusion of protons and sodium ions in silicophosphate glasses: insight based on first-principles molecular dynamic simulations

Kazuya Takada, Tomoyuki Tamura, Hirotaka Maeda and Toshihiro Kasuga

Phys. Chem. Chem. Phys., 2021, 23, 14580 DOI:10.1039/D1CP01646F

Power-dependent photophysical pathways of upconversion in BaTiO3:Er3+

Hyeongyu Bae, Eunsang Lee and Kang Taek Lee

Phys. Chem. Chem. Phys., 2021, 23, 14587 DOI:10.1039/D1CP01679B

Issue 26

Determining usefulness of machine learning in materials discovery using simulated research landscapes

Marcos del Cueto and Alessandro Troisi

Phys. Chem. Chem. Phys., 2021, 23, 14156 DOI:10.1039/D1CP01761F

Influence of the crystal packing in singlet fission: one step beyond the gas phase approximation

Luis Enrique Aguilar Suarez, Coen de Graaf and Shirin Faraji

Phys. Chem. Chem. Phys., 2021, 23, 14164 DOI:10.1039/D1CP00298H

Issue 25

Environment-controlled water adsorption at hydroxyapatite/collagen interfaces

Valerie Vaissier Welborn

Phys. Chem. Chem. Phys., 2021, 23, 13789 DOI:10.1039/D1CP01028J

Chemically synthesized (Ag, Mn2O3)-codecorated ZnO nanoparticles for achieving superior visible light-induced photodegradation and enhanced gas sensing activity

Jing Li, Qiuping Zhang, Huan Yuan, Kaiyi Luo, Yutong Liu, Wenyu Hu, Ming Xu and Shuyan Xu

Phys. Chem. Chem. Phys., 2021, 23, 13797 DOI:10.1039/D1CP00716E

Transient FTIR spectroscopy after one- and two-colour excitation on a highly luminescent chromium(III) complex

Pit Boden, Patrick Di Martino-Fumo, Gereon Niedner-Schatteburg, Wolfram Seidel, Katja Heinze and Markus Gerhards

Phys. Chem. Chem. Phys., 2021, 23, 13808 DOI:10.1039/D1CP01077H

Issue 24

Demonstration of neutron radiation-induced nucleation of supercooled water

Matthew Szydagis, Cecilia Levy, Yujia Huang, Alvine C. Kamaha, Corwin C. Knight, Gregory R. C. Rischbieter and Peter W. Wilson

Phys. Chem. Chem. Phys., 2021, 23, 13440 DOI:10.1039/D1CP01083B

Gaseous cyclodextrin-closo-dodecaborate complexes χCD·B12X122− (χ = α, β, and γ; X = F, Cl, Br, and I): electronic structures and intramolecular interactions

Yanrong Jiang, Qinqin Yuan, Wenjin Cao, Markus Rohdenburg, Marc C. Nierstenhöfer, Zhipeng Li, Yan Yang, Cheng Zhong, Carsten Jenne, Jonas Warneke, Haitao Sun, Zhenrong Sun and Xue-Bin Wang

Phys. Chem. Chem. Phys., 2021, 23, 13447 DOI:10.1039/D1CP01131F

The energy level alignment of the ferrocene–EGaIn interface studied with photoelectron spectroscopy

Nipun Kumar Gupta, Thorsten Schultz, Senthil Kumar Karuppannan, Ayelet Vilan, Norbert Koch and Christian A. Nijhuis

Phys. Chem. Chem. Phys., 2021, 23, 13458 DOI:10.1039/D1CP01690C

Issue 23

C9N4 and C2N6S3 monolayers as promising anchoring materials for lithium–sulfur batteries: weakening the shuttle effect via optimizing lithium bonds

Yinan Dong, Bai Xu, Haiyu Hu, Jiashu Yang, Fengyu Li, Jian Gong and Zhongfang Chen

Phys. Chem. Chem. Phys., 2021, 23, 12958 DOI:10.1039/D1CP01022K

Issue 22

Application-specific thermodynamic favorability zones for direct air capture of carbon dioxide

Haley A. Petersen and Oana R. Luca

Phys. Chem. Chem. Phys., 2021, 23, 12533 DOI:10.1039/D1CP01670A

On the association of frustrated Lewis pairs in ionic liquids: a molecular dynamics simulation study

Xiaoqing Liu, Xiaojing Wang, Yao Li, Tianhao Yu, Weizhen Zhao and Lei Liu

Phys. Chem. Chem. Phys., 2021, 23, 12541 DOI:10.1039/D1CP00479D

Issue 21

Impact of iodine loading and substitution position on intersystem crossing efficiency in a series of ten methylated-meso-phenyl-BODIPY dyes

Jack T. Ly, Kayla F. Presley, Thomas M. Cooper, Luke A. Baldwin, Matthew J. Dalton and Tod A. Grusenmeyer

Phys. Chem. Chem. Phys., 2021, 23, 12033 DOI:10.1039/D0CP05904H

Potassium and sodium ion complexes with a partial peptide of the selectivity filter in K+ channels studied by cold ion trap infrared spectroscopy: the effect of hydration

Takumi Negoro, Keisuke Hirata, James M. Lisy, Shun-ichi Ishiuchi and Masaaki Fujii

Phys. Chem. Chem. Phys., 2021, 23, 12045 DOI:10.1039/D1CP00936B

Issue 20

The electrochemistry of size dependent graphene via liquid phase exfoliation: capacitance and ionic transport

Varisara Deerattrakul, Wisit Hirunpinyopas, Nuttapon Pisitpipathsin, Thanit Saisopa, Montree Sawangphruk, Chakrit Nualchimplee and Pawin Iamprasertkun

Phys. Chem. Chem. Phys., 2021, 23, 11616 DOI:10.1039/D1CP00887K

Theoretical study on the effect of applying an external static electric field on the singlet fission dynamics of pentacene dimer models

Takayoshi Tonami, Ryota Sugimori, Ryota Sakai, Kazuaki Tokuyama, Hajime Miyamoto and Masayoshi Nakano

Phys. Chem. Chem. Phys., 2021, 23, 11624 DOI:10.1039/D1CP00880C

Issue 19

The many-body expansion for aqueous systems revisited: III. Hofmeister ion–water interactions

Kristina M. Herman, Joseph P. Heindel and Sotiris S. Xantheas

Phys. Chem. Chem. Phys., 2021, 23, 11196 DOI:10.1039/D1CP00409C

Role of conformational heterogeneity in ligand recognition by viral RNA molecules

Lev Levintov and Harish Vashisth

Phys. Chem. Chem. Phys., 2021, 23, 11211 DOI:10.1039/D1CP00679G

Capturing the dynamic association between a tris-dipicolinate lanthanide complex and a decapeptide: a combined paramagnetic NMR and molecular dynamics exploration

Sandrine Denis-Quanquin, Alessio Bartocci, Florence Szczepaniak, Francois Riobé, Olivier Maury, Elise Dumont and Nicolas Giraud

Phys. Chem. Chem. Phys., 2021, 23, 11224 DOI:10.1039/D0CP06570F

Issue 18

Ordered mesoporous metal oxides for electrochemical applications: correlation between structure, electrical properties and device performance

Erdogan Celik, Yanjiao Ma, Torsten Brezesinski and Matthias T. Elm

Phys. Chem. Chem. Phys., 2021, 23, 10706 DOI:10.1039/D1CP00834J

Exploration of irradiation intensity dependent external in-band quantum yield for ZnO and CuO/ZnO photocatalysts

Kaiyi Luo, Wenyu Hu, Jiaxuan Wei, Qiuping Zhang, Zhonghao Wu, Dongyang Li, Feng Miao, Yi Huang, Min Xu, Jian Ma, Chunhong Li, Gang Chen, Rui Han, Xiaoyi Wang, Xudong Cui and Pierre Ruterana

Phys. Chem. Chem. Phys., 2021, 23, 10768 DOI:10.1039/D0CP06649D

Enrichment effects of ionic liquid mixtures at polarized electrode interfaces monitored by potential screening

Sunghwan Shin, Francesco Greco, Florian Maier and Hans-Peter Steinrück

Phys. Chem. Chem. Phys., 2021, 23, 10756 DOI:10.1039/D0CP04811A

Issue 17

Machine learning for reparameterization of four-site water models: TIP4P-BG and TIP4P-BGT

Hong-fei Ye, Jian Wang, Yong-gang Zheng, Hong-wu Zhang and Zhen Chen

Phys. Chem. Chem. Phys., 2021, 23, 10164 DOI:10.1039/D0CP05831A

Computational prediction of Au(I)–Pb(II) bonding in coordination complexes and study of the factors affecting the formation of Au(I)–E(II) (E = Ge, Sn, Pb) covalent bonds

José M. López-de-Luzuriaga, Miguel Monge, M. Elena Olmos, María Rodríguez-Castillo and Alba Sorroche

Phys. Chem. Chem. Phys., 2021, 23, 10174 DOI:10.1039/D1CP00325A

Excited state dipole moments and lifetimes of 2-cyanoindole from rotationally resolved electronic Stark spectroscopy

Marie-Luise Hebestreit, Hilda Lartian, Christian Henrichs, Ralf Kühnemuth, W. Leo Meerts and Michael Schmitt

Phys. Chem. Chem. Phys., 2021, 23, 10196 DOI:10.1039/D1CP00097G

The potential mechanism of atmospheric new particle formation involving amino acids with multiple functional groups

Jiarong Liu, Ling Liu, Hui Rong and Xiuhui Zhang

Phys. Chem. Chem. Phys., 2021, 23, 10184 DOI:10.1039/D0CP06472F

Issue 16

Benchmark ab initio proton affinity of glycine

András B. Nacsa and Gábor Czakó

Phys. Chem. Chem. Phys., 2021, 23, 9663 DOI:10.1039/D1CP00376C

Spin-crossover induced ferromagnetism and layer stacking-order change in pressurized 2D antiferromagnet MnPS3

Hanxing Zhang, Caoping Niu, Jie Zhang, Liangjian Zou, Zhi Zeng and Xianlong Wang

Phys. Chem. Chem. Phys., 2021, 23, 9679 DOI:10.1039/D0CP04917D

Spectroscopic evidence of the C–N covalent bond formed between two interstellar molecules (ISM): acrylonitrile and ammonia

Fufei Sun, Min Xie, Yu Zhang, Wentao Song, Xiaonan Sun and Yongjun Hu

Phys. Chem. Chem. Phys., 2021, 23, 9672 DOI:10.1039/D0CP06274J

Issue 15

Electrodeposition of neodymium and dysprosium from organic electrolytes

Pieter Geysens, Pin-Cheng Lin, Jan Fransaer and Koen Binnemans

Phys. Chem. Chem. Phys., 2021, 23, 9070 DOI:10.1039/D0CP06606K

Through space JFH spin–spin coupling constant transmission pathways in 2-(trifluoromethyl)thiophenol: formation of unusual stabilizing bifurcated CFHS and CFSH interactions

Vinícius C. Port, Lucas A. Zeoly, Fernando Coelho and Rodrigo A. Cormanich

Phys. Chem. Chem. Phys., 2021, 23, 9080 DOI:10.1039/D0CP05887D

A reactive molecular dynamics study on the mechanical properties of a recently synthesized amorphous carbon monolayer converted into a nanotube/nanoscroll

Marcelo Lopes Pereira Junior, Wiliam Ferreira da Cunha, Douglas Soares Galvão and Luiz Antonio Ribeiro Junior

Phys. Chem. Chem. Phys., 2021, 23, 9089 DOI:10.1039/D0CP06613C

Structure factor lineshape model gives approximate nanoscale size of polar aggregates in the ionic liquid N-methyl-N-propylpyrrolidinium bis(trifluoromethylsulfonyl)imide

Ralph A. Wheeler and Emily E. Dalbey

Phys. Chem. Chem. Phys., 2021, 23, 9061 DOI:10.1039/D0CP04907G

Issue 14

Low-energy constraints on photoelectron spectra measured from liquid water and aqueous solutions

Sebastian Malerz, Florian Trinter, Uwe Hergenhahn, Aaron Ghrist, Hebatallah Ali, Christophe Nicolas, Clara-Magdalena Saak, Clemens Richter, Sebastian Hartweg, Laurent Nahon, Chin Lee, Claudia Goy, Daniel M. Neumark, Gerard Meijer, Iain Wilkinson, Bernd Winter and Stephan Thürmer

Phys. Chem. Chem. Phys., 2021, 23, 8246 DOI:10.1039/D1CP00430A

Sign dependence of MCPL spectra on type and position of substituent groups of pyrene and phenanthrene derivatives

Nobuyuki Hara, Maho Kitahara, Takaharu Sugimura, Hayato Toda, Motohiro Shizuma, Akari Ito, Makoto Miyasaka, Michiya Fujiki and Yoshitane Imai

Phys. Chem. Chem. Phys., 2021, 23, 8236 DOI:10.1039/D1CP00259G

Tuning the transdermal transport by application of external continuous electric field: a coarse-grained molecular dynamics study

Neila Machado, Clarissa Callegaro, Marcelo Augusto Christoffolete and Herculano Martinho

Phys. Chem. Chem. Phys., 2021, 23, 8273 DOI:10.1039/D1CP00354B

Phase separation of binary mixtures induced by soft centrifugal fields

Thomas Zemb, Rose Rosenberg, Stjepan Marčelja, Dirk Haffke, Jean-François Dufrêche, Werner Kunz, Dominik Horinek and Helmut Cölfen

Phys. Chem. Chem. Phys., 2021, 23, 8261 DOI:10.1039/D0CP01527J

Issue 13

Festschrift for Peter Toennies – New horizons in the dynamics of molecules: from gases to surfaces

Giorgio Benedek, Joseph R. Manson and Salvador Miret-Artés

Phys. Chem. Chem. Phys., 2021, 23, 7523 DOI:10.1039/D1CP90026A

Molecular spin echoes; multiple magnetic coherences in molecule surface scattering experiments

Helen Chadwick, Yosef Alkoby, Joshua T. Cantin, Dennis Lindebaum, Oded Godsi, Tsofar Maniv and Gil Alexandrowicz

Phys. Chem. Chem. Phys., 2021, 23, 7673 DOI:10.1039/D0CP05399F

Temperature evolution in IR action spectroscopy experiments with sodium doped water clusters

Daniel Becker, Christoph W. Dierking, Jiří Suchan, Florian Zurheide, Jozef Lengyel, Michal Fárník, Petr Slavíček, Udo Buck and Thomas Zeuch

Phys. Chem. Chem. Phys., 2021, 23, 7682 DOI:10.1039/D0CP05390B

Metal clusters synthesized in helium droplets: structure and dynamics from experiment and theory

Wolfgang E. Ernst and Andreas W. Hauser

Phys. Chem. Chem. Phys., 2021, 23, 7553 DOI:10.1039/D0CP04349D

Issue 12

High-resolution UV spectroscopy of 1-indanol

A. O. Hernandez-Castillo, Johannes Bischoff, Ju Hyeon Lee, Jennifer Langenhan, Mallikarjun Karra, Gerard Meijer and Sandra Eibenberger-Arias

Phys. Chem. Chem. Phys., 2021, 23, 7048 DOI:10.1039/D0CP06170K

Theoretical description of molecular permeation via surface diffusion through graphene nanopores

Chengzhen Sun, Kailin Luo, Runfeng Zhou and Bofeng Bai

Phys. Chem. Chem. Phys., 2021, 23, 7057 DOI:10.1039/D0CP05629D

Organic nanoelectronics inside us: charge transport and localization in RNA could orchestrate ribosome operation

Andrey Sosorev and Oleg Kharlanov

Phys. Chem. Chem. Phys., 2021, 23, 7037 DOI:10.1039/D0CP04970K

Predicting the aptamer SYL3C–EpCAM complex’s structure with the Martini-based simulation protocol

Xu Shang, Zhen Guan, Shuai Zhang, Lulin Shi and Haihang You

Phys. Chem. Chem. Phys., 2021, 23, 7066 DOI:10.1039/D0CP05003B

Issue 11

Quantum computing and quantum information storage

Anna I. Krylov, John Doyle and Kang-Kuen Ni

Phys. Chem. Chem. Phys., 2021, 23, 6341 DOI:10.1039/D1CP90024B

Investigating the role of halogen-bonded complexes in microsolvated Y(H2O)n + CH3I SN2 reactions

Xiaoyan Ji, Chongyang Zhao and Jing Xie

Phys. Chem. Chem. Phys., 2021, 23, 6349 DOI:10.1039/D0CP06299E

Bell inequalities for entangled qubits: quantitative tests of quantum character and nonlocality on quantum computers

David Z. Wang, Aidan Q. Gauthier, Ashley E. Siegmund and Katharine L. C. Hunt

Phys. Chem. Chem. Phys., 2021, 23, 6370 DOI:10.1039/D0CP05444E

Photogenerated carrier dynamics of TIPS-pentacene films as studied by photocurrent and electrically detected magnetic resonance

Ken Kato and Yoshio Teki

Phys. Chem. Chem. Phys., 2021, 23, 6361 DOI:10.1039/D0CP05125J

Issue 10

Gas-phase synthesis of corannulene – a molecular building block of fullerenes

Long Zhao, Srinivas Doddipatla, Ralf I. Kaiser, Wenchao Lu, Oleg Kostko, Musahid Ahmed, Lotefa Binta Tuli, Alexander N. Morozov, A. Hasan Howlader, Stanislaw F. Wnuk, Alexander M. Mebel, Valeriy N. Azyazov, Rana K. Mohamed and Felix R. Fischer

Phys. Chem. Chem. Phys., 2021, 23, 5740 DOI:10.1039/D0CP06537D

Two different regimes in alcohol-induced coil–helix transition: effects of 2,2,2-trifluoroethanol on proteins being either independent of or enhanced by solvent structural fluctuations

Hiroyo Ohgi, Hiroshi Imamura, Tomonari Sumi, Keiko Nishikawa, Yoshikata Koga, Peter Westh and Takeshi Morita

Phys. Chem. Chem. Phys., 2021, 23, 5760 DOI:10.1039/D0CP05103A

Interplay of physically different properties leading to challenges in separating lanthanide cations – an ab initio molecular dynamics and experimental study

Kevin Leung, Anastasia G. Ilgen and Louise J. Criscenti

Phys. Chem. Chem. Phys., 2021, 23, 5750 DOI:10.1039/D1CP00031D

Issue 9

An analysis of electrophilic aromatic substitution: a “complex approach”

Nikola Stamenković, Nataša Poklar Ulrih and Janez Cerkovnik

Phys. Chem. Chem. Phys., 2021, 23, 5051 DOI:10.1039/D0CP05245K

Sign inversion of magnetic circularly polarized luminescence in Iridium(III) complexes bearing achiral ligands

Kana Matsudaira, Atsushi Izumoto, Yuki Mimura, Yoshiro Kondo, Satoko Suzuki, Shigeyuki Yagi, Michiya Fujiki and Yoshitane Imai

Phys. Chem. Chem. Phys., 2021, 23, 5074 DOI:10.1039/D0CP05775D

Non-adiabatic quantum interference in the ultracold Li + LiNa → Li2 + Na reaction

Brian K. Kendrick, Hui Li, Ming Li, Svetlana Kotochigova, James F. E. Croft and Naduvalath Balakrishnan

Phys. Chem. Chem. Phys., 2021, 23, 5096 DOI:10.1039/D0CP05499B

Excitation and ionisation cross-sections in condensed-phase biomaterials by electrons down to very low energy: application to liquid water and genetic building blocks

Pablo de Vera, Isabel Abril and Rafael Garcia-Molina

Phys. Chem. Chem. Phys., 2021, 23, 5079 DOI:10.1039/D0CP04951D

Issue 8

Controlling the off-center positions of anions through thermodynamics and kinetics in flexible perovskite-like materials

A. Lobato, M. Recio-Poo, A. Otero-de-la-Roza, M. A. Salvadó and J. M. Recio

Phys. Chem. Chem. Phys., 2021, 23, 4491 DOI:10.1039/D0CP05711H

Theoretical prediction by DFT and experimental observation of heterocation-doping effects on hydrogen adsorption and migration over the CeO2(111) surface

Kota Murakami, Yuta Mizutani, Hiroshi Sampei, Atsushi Ishikawa, Yuta Tanaka, Sasuga Hayashi, Sae Doi, Takuma Higo, Hideaki Tsuneki, Hiromi Nakai and Yasushi Sekine

Phys. Chem. Chem. Phys., 2021, 23, 4509 DOI:10.1039/D0CP05752E

Sulfur Kβ X-ray emission spectroscopy: comparison with sulfur K-edge X-ray absorption spectroscopy for speciation of organosulfur compounds

Muhammad Qureshi, Stanisław H. Nowak, Linda I. Vogt, Julien J. H. Cotelesage, Natalia V. Dolgova, Samin Sharifi, Thomas Kroll, Dennis Nordlund, Roberto Alonso-Mori, Tsu-Chien Weng, Ingrid J. Pickering, Graham N. George and Dimosthenis Sokaras

Phys. Chem. Chem. Phys., 2021, 23, 4500 DOI:10.1039/D0CP05323F

 

 

 

Issue 7

Delocalized relativistic effects, from the viewpoint of halogen bonding

Serigne Sarr, Jérôme Graton, Seyfeddine Rahali, Gilles Montavon and Nicolas Galland

Phys. Chem. Chem. Phys., 2021, 23, 4064 DOI:10.1039/D0CP05840H

Ferroelectricity in thin films driven by charges accumulated at interfaces

Cristian M. Teodorescu

Phys. Chem. Chem. Phys., 2021, 23, 4085 DOI:10.1039/D0CP05617K

Cooperative roles of chemical reactions and mechanical friction in chemical mechanical polishing of gallium nitride assisted by OH radicals: tight-binding quantum chemical molecular dynamics simulations

Kentaro Kawaguchi, Yang Wang, Jingxiang Xu, Yusuke Ootani, Yuji Higuchi, Nobuki Ozawa and Momoji Kubo

Phys. Chem. Chem. Phys., 2021, 23, 4075 DOI:10.1039/D0CP05826B

Issue 6

Surface contacts strongly influence the elasticity and thermal conductivity of silica nanoparticle fibers

Yu Cang, Bohai Liu, Sudatta Das, Xiangfan Xu, Jingli Xie, Xu Deng and George Fytas

Phys. Chem. Chem. Phys., 2021, 23, 3707 DOI:10.1039/D0CP05377E

Probing the molecular frame of uracil and thymine with high-harmonic generation spectroscopy

Eleonora Luppi and Emanuele Coccia

Phys. Chem. Chem. Phys., 2021, 23, 3729 DOI:10.1039/D0CP05559J

Entropic stabilization plays a key role in the non-uniform distribution of oxygen ions and vacancy defects in gadolinium-doped ceria

Methary Jaipal, Bharathi Bandi and Abhijit Chatterjee

Phys. Chem. Chem. Phys., 2021, 23, 3716 DOI:10.1039/D0CP03743E

Issue 5

Small energy gap revealed in CrBr3 by scanning tunneling spectroscopy

Dinesh Baral, Zhuangen Fu, Andrei S. Zadorozhnyi, Rabindra Dulal, Aaron Wang, Narendra Shrestha, Uppalaiah Erugu, Jinke Tang, Yuri Dahnovsky, Jifa Tian and TeYu Chien

Phys. Chem. Chem. Phys., 2021, 23, 3225 DOI:10.1039/D0CP05633B

Long-lived electrets and lack of ferroelectricity in methylammonium lead bromide CH3NH3PbBr3 ferroelastic single crystals

Alessandra Geddo Lehmann, Francesco Congiu, Daniela Marongiu, Andrea Mura, Alessio Filippetti, Alessandro Mattoni, Michele Saba, Guido Pegna, Valerio Sarritzu, Francesco Quochi and Giovanni Bongiovanni

Phys. Chem. Chem. Phys., 2021, 23, 3233 DOI:10.1039/D0CP05918H

Charge transport properties of open-shell graphene fragments: a computational study of the phenalenyl tilings

Wei-Chih Chen and Ito Chao

Phys. Chem. Chem. Phys., 2021, 23, 3256 DOI:10.1039/D0CP03140B

The dynamic behavior and intrinsic mechanism of CO2 absorption by amino acid ionic liquids

Jiahuan Tong, Yuanyue Zhao, Feng Huo, Yandong Guo, Xiaodong Liang, Nicolas von Solms and Hongyan He

Phys. Chem. Chem. Phys., 2021, 23, 3246 DOI:10.1039/D0CP05735E

Issue 4

Accurate and rapid prediction of pKa of transition metal complexes: semiempirical quantum chemistry with a data-augmented approach

Vivek Sinha, Jochem J. Laan and Evgeny A. Pidko

Phys. Chem. Chem. Phys., 2021, 23, 2557 DOI:10.1039/D0CP05281G

Recent progress in approximate quantum dynamics methods for the study of proton-coupled electron transfer reactions

Sandra E. Brown and Farnaz A. Shakib

Phys. Chem. Chem. Phys., 2021, 23, 2535 DOI:10.1039/D0CP05166G

A theoretical investigation into the role of catalyst support and regioselectivity of molecular adsorption on a metal oxide surface: NO reduction on Cu/γ-alumina

Wataru Ota, Yasuro Kojima, Saburo Hosokawa, Kentaro Teramura, Tsunehiro Tanaka and Tohru Sato

Phys. Chem. Chem. Phys., 2021, 23, 2575 DOI:10.1039/D0CP04895J

Modulation of the adsorption chemistry of a precursor in atomic layer deposition to enhance the growth per cycle of a TiO2 thin film

Yeonchoo Cho, Sang Hyeon Kim, Byung Seok Kim, Youngjin Kim and Woojin Jeon

Phys. Chem. Chem. Phys., 2021, 23, 2568 DOI:10.1039/D0CP04176A

Issue 3

Accelerating atomistic simulations with piecewise machine-learned ab Initio potentials at a classical force field-like cost

Yaolong Zhang, Ce Hu and Bin Jiang

Phys. Chem. Chem. Phys., 2021, 23, 1815 DOI:10.1039/D0CP05089J

Collaboration between a Pt-dimer and neighboring Co–Pd atoms triggers efficient pathways for oxygen reduction reaction

Haolin Li, Sheng Dai, Dinesh Bhalothia, Jyh-Pin Chou, Alice Hu and Tsan-Yao Chen

Phys. Chem. Chem. Phys., 2021, 23, 1822 DOI:10.1039/D0CP05205A

Perspective on multi-scale simulation of thermal transport in solids and interfaces

Ming Hu and Zhonghua Yang

Phys. Chem. Chem. Phys., 2021, 23, 1785 DOI:10.1039/D0CP03372C

TD-DFT simulations of K-edge resonant inelastic X-ray scattering within the restricted subspace approximation

Vinícius Vaz da Cruz, Sebastian Eckert and Alexander Föhlisch

Phys. Chem. Chem. Phys., 2021, 23, 1835 DOI:10.1039/D0CP04726K

Issue 2

Substitution effect on the nonradiative decay and transcis photoisomerization route: a guideline to develop efficient cinnamate-based sunscreens

Shin-nosuke Kinoshita, Yu Harabuchi, Yoshiya Inokuchi, Satoshi Maeda, Masahiro Ehara, Kaoru Yamazaki and Takayuki Ebata

Phys. Chem. Chem. Phys., 2021, 23, 834 DOI:10.1039/D0CP04402D

Magnetic deflection of neutral sodium-doped ammonia clusters

J. V. Barnes, M. Beck, S. Hartweg, A. Luski, B. L. Yoder, J. Narevicius, E. Narevicius and R. Signorell

Phys. Chem. Chem. Phys., 2021, 23, 846 DOI:10.1039/D0CP04647G

A quantum chemical model for a series of self-assembled nanocages: the origin of stability behind the coordination-driven formation of transition metal complexes up to [M12L24]24+

Yuichiro Yoshida, Satoru Iuchi and Hirofumi Sato

Phys. Chem. Chem. Phys., 2021, 23, 866 DOI:10.1039/D0CP04755D

Effects of paramagnetic fluctuations on the thermochemistry of MnO(100) surfaces in the oxygen evolution reaction

Sangmoon Yoon, Kyoungsuk Jin, Sangmin Lee, Ki Tae Nam, Miyoung Kim and Young-Kyun Kwon

Phys. Chem. Chem. Phys., 2021, 23, 859 DOI:10.1039/D0CP03779F

Issue 1

Thermal enhancement of upconversion emission in nanocrystals: a comprehensive summary

Rui Shi, Eduardo D. Martinez, Carlos D. S. Brites and Luís D. Carlos

Phys. Chem. Chem. Phys., 2021, 23, 20 DOI:10.1039/D0CP05069E

Hydroxide promotes ion pairing in the NaNO2–NaOH–H2O system

Trent R. Graham, Mateusz Dembowski, Hsiu-Wen Wang, Sebastian T. Mergelsberg, Emily T. Nienhuis, Jacob G. Reynolds, Calvin H. Delegard, Yihui Wei, Michelle Snyder, Ian I. Leavy, Steven R. Baum, Matthew S. Fountain, Sue B. Clark, Kevin M. Rosso and Carolyn I. Pearce

Phys. Chem. Chem. Phys., 2021, 23, 112 DOI:10.1039/D0CP04799F

Effects of surface and shear forces on nano-confined smectic-A liquid crystals studied by X-ray diffraction

Masashi Mizukami, Noboru Ohta, Kazuhito Tomita, Takuya Yanagimachi, Yuuta Shibuya, Naoto Yagi and Kazue Kurihara

Phys. Chem. Chem. Phys., 2021, 23, 131 DOI:10.1039/D0CP04266H

First-principles calculations of phonon behaviors in graphether: a comparative study with graphene

Xiaoheng Yang, Dan Han, Hongzhao Fan, Man Wang, Mu Du and Xinyu Wang

Phys. Chem. Chem. Phys., 2021, 23, 123 DOI:10.1039/D0CP03191G

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Non-traditional solvent effects in organic reactions themed collection of PCCP and OBC now online!

Non-traditional solvent effects in organic reactions themed collection of PCCP and OBC now online!

We are delighted to announce that the Physical Chemistry Chemical Physics (PCCP) and Organic and Biomolecular Chemistry (OBC) themed collection Non-traditional solvent effects in organic reactions is now online and free to access until the end of February 2022.

The scope of this collection covers all aspects of solvent effects on organic reactivity – from the physical underpinnings through to synthetic utility in the areas of preparative, physical organic, and computational chemistry. A broad range of non-traditional solvents are covered including supercritical fluids, superheated solvents, eutectic mixtures, and ionic liquids.

Guest Edited by Professor Jason Harper, Professor Barbara Kirchner, Professor Paulina Pavez and Professor Tom Welton.

Read the full issue online
It includes:

Editorial
Non-traditional solvent effects in organic reactions
Jason B. Harper, Barbara Kirchner, Paulina Pavez and Tom Welton
Phys. Chem. Chem. Phys., 2021, 23, 26028-26029. DOI: 10.1039/D1CP90187G

Perspective
Deep eutectic solvents as non-traditionally multifunctional media for the desulfurization process of fuel oil
Zhiguo Zhu, Hongying Lü, Ming Zhang and Hengquan Yang
Phys. Chem. Chem. Phys., 2021, 23, 785-805. DOI: 10.1039/D0CP05153E

Review
The role of intermolecular forces in ionic reactions: the solvent effect, ion-pairing, aggregates and structured environment
Josefredo R. Pliego, Jr
Org. Biomol. Chem., 2021, 19, 1900-1914. DOI: 10.1039/D0OB02413A

Paper
The effect of bisimidazolium-based ionic liquids on a bimolecular substitution process. Are two head(group)s better than one?
Kenny T.-C. Liu, Ronald S. Haines and Jason B. Harper
Org. Biomol. Chem., 2020, 18, 7388-7395. DOI: 10.1039/D0OB01500H

Paper
Microwave-assisted nucleophilic degradation of organophosphorus pesticides in propylene carbonate
Daniela Millán, Mabel Rojas, Ricardo A. Tapia and Paulina Pavez
Org. Biomol. Chem., 2020, 18, 7868-7875. DOI: 10.1039/D0OB01620A

Paper
Copper-catalyzed Goldberg-type C–N coupling in deep eutectic solvents (DESs) and water under aerobic conditions
Luciana Cicco, Jose A. Hernández-Fernández, Antonio Salomone, Paola Vitale, Marina Ramos-Martín, Javier González-Sabín, Alejandro Presa Soto, Filippo M. Perna, Vito Capriati and Joaquín García-Álvarez
Org. Biomol. Chem., 2021, 19, 1773-1779. DOI: 10.1039/D0OB02501A

Paper
The multifaceted effects of DMSO and high hydrostatic pressure on the kinetic constants of hydrolysis reactions catalyzed by α-chymotrypsin
Lena Ostermeier, Rosario Oliva and Roland Winter
Phys. Chem. Chem. Phys., 2020, 22, 16325-16333. DOI: 10.1039/D0CP03062G

Paper
Nucleophilic degradation of diazinon in thermoreversible polymer–polymer aqueous biphasic systems
Daniela Millan, Mafalda R. Almeida, Ana F. C. S. Rufino, João A. P. Coutinho and Mara G. Freire
Phys. Chem. Chem. Phys., 2021, 23, 4133-4140. DOI: 10.1039/D0CP06086K

We hope you enjoy reading the articles. Please get in touch if you have any questions about this themed collection, PCCP or OBC.

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