PCCP Cover Gallery 2022


Issue 48

Mechanics-based design of lithium-ion batteries: a perspective

Bo Lu, Yanan Yuan, Yinhua Bao, Yanfei Zhao, Yicheng Song and Junqian Zhang

Phys. Chem. Chem. Phys., 2022, 24, 29279 DOI:10.1039/D2CP03301A

Doping atom improves photocatalytic performance in a new metal-free organic photocatalyst for water splitting

Hengshuai Li, Xiaocheng Hu, Dong Fan, Zhihao Wang, Haiquan Hu, Feng Guo, Zhenbao Feng, Jun Li, Maoye Yin and Zhi Li

Phys. Chem. Chem. Phys., 2022, 24, 29350 DOI:10.1039/D2CP02779H

Enhancement of oxygen reduction reactivity on TiN by tuning the work function via metal doping

Mitsuharu Chisaka, Toshiyuki Abe, Rong Xiang, Shigeo Maruyama and Hirofumi Daiguji

Phys. Chem. Chem. Phys., 2022, 24, 29328 DOI:10.1039/D2CP04326B


Issue 47

DFT exchange: sharing perspectives on the workhorse of quantum chemistry and materials science

Andrew M. Teale, Trygve Helgaker, Andreas Savin, Carlo Adamo, Bálint Aradi, Alexei V. Arbuznikov, Paul W. Ayers, Evert Jan Baerends, Vincenzo Barone, Patrizia Calaminici, Eric Cancès, Emily A. Carter, Pratim Kumar Chattaraj, Henry Chermette, Ilaria Ciofini, T. Daniel Crawford, Frank De Proft, John F. Dobson, Claudia Draxl, Thomas Frauenheim, Emmanuel Fromager, Patricio Fuentealba, Laura Gagliardi, Giulia Galli, Jiali Gao, Paul Geerlings, Nikitas Gidopoulos, Peter M. W. Gill, Paola Gori-Giorgi, Andreas Görling, Tim Gould, Stefan Grimme, Oleg Gritsenko, Hans Jørgen Aagaard Jensen, Erin R. Johnson, Robert O. Jones, Martin Kaupp, Andreas M. Köster, Leeor Kronik, Anna I. Krylov, Simen Kvaal, Andre Laestadius, Mel Levy, Mathieu Lewin, Shubin Liu, Pierre-François Loos, Neepa T. Maitra, Frank Neese, John P. Perdew, Katarzyna Pernal, Pascal Pernot, Piotr Piecuch, Elisa Rebolini, Lucia Reining, Pina Romaniello, Adrienn Ruzsinszky, Dennis R. Salahub, Matthias Scheffler, Peter Schwerdtfeger, Viktor N. Staroverov, Jianwei Sun, Erik Tellgren, David J. Tozer, Samuel B. Trickey, Carsten A. Ullrich, Alberto Vela, Giovanni Vignale, Tomasz A. Wesolowski, Xin Xu and Weitao Yang

Phys. Chem. Chem. Phys., 2022, 24, 28700 DOI:10.1039/D2CP02827A

Size-dependent catalytic hydrogen production via methane decomposition and aromatization at a low-temperature using Co, Ni, Cu, Mo, and Ru nanometals

Yuta Fujimoto and Tomonori Ohba

Phys. Chem. Chem. Phys., 2022, 24, 28794 DOI:10.1039/D2CP03713K

Collision-induced torque mediates the transition of chiral dynamic patterns formed by active particles

Tetsuya Hiraiwa, Ryo Akiyama, Daisuke Inoue, Arif Md. Rashedul Kabir and Akira Kakugo

Phys. Chem. Chem. Phys., 2022, 24, 28782 DOI:10.1039/D2CP03879J

Issue 46

New trends and challenges in surface phenomena, carbon nanostructures and helium droplets – Festschrift for Giorgio Benedek

Marco Bernasconi, Ricardo Díez Muiño, Pedro Miguel Echenique, Joseph R. Manson, Salvador Miret-Artés and J. Peter Toennies

Phys. Chem. Chem. Phys., 2022, 24, 28103 DOI:10.1039/D2CP90196J

The TiNI monolayer: a two-dimensional system with promising ferroelastic, topological, and thermoelectric properties

Wen Lei, Rui Hu, Shihao Han, Hongmei Yuan, Wenyan Jiao and Huijun Liu

Phys. Chem. Chem. Phys., 2022, 24, 28134 DOI:10.1039/D2CP03105A

Theoretical investigation of selective CO2 capture and desorption controlled by an electric field

Koki Saegusa, Kenshin Chishima, Hiroshi Sampei, Kazuharu Ito, Kota Murakami, Jeong Gil Seo and Yasushi Sekine

Phys. Chem. Chem. Phys., 2022, 24, 28141 DOI:10.1039/D2CP04108A

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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