PCCP Cover Gallery 2021

 

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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