Archive for the ‘News’ Category

PCCP Cover Gallery 2024


Issue 20

Photodissociation of deuterated pyrrole–ammonia clusters: H-atom transfer or electron coupled proton transfer?
Stefan Fuchs and Bernhard Dick

Phys. Chem. Chem. Phys., 2024, 26, 14514 DOI:10.1039/D4CP00566J

Deep learning-enhanced characterization of bubble dynamics in proton exchange membrane water electrolyzers
André Colliard-Granero, Keusra A. Gompou, Christian Rodenbücher, Kourosh Malek, Michael H. Eikerling and Mohammad J. Eslamibidgoli

Phys. Chem. Chem. Phys., 2024, 26, 14529 DOI:10.1039/D3CP05869G

Issue 19

Molecular-scale understanding of diluent effects on ligand assembly for metal ion separations

Derrick Poe, Soenke Seifert and Michael J. Servis

Phys. Chem. Chem. Phys., 2024, 26, 14108 DOI:10.1039/D3CP05972C

Exploring thermodynamic stability of plutonium oxycarbide using a machine-learning scheme

Ruizhi Qiu, Jun Tang, Jinfan Chen, Pengchuang Liu and Qi Wang

Phys. Chem. Chem. Phys., 2024, 26, 14122 DOI:10.1039/D3CP05249D

Issue 18

Dynamic effects on the nonlinear optical properties of donor acceptor stenhouse adducts: insights from combined MD + QM simulations

Angela Dellai, Carmelo Naim, Javier Cerezo, Giacomo Prampolini and Frédéric Castet

Phys. Chem. Chem. Phys., 2024, 26, 13639 DOI:10.1039/D4CP00310A

Nature of Li2O2 and its relationship to the mechanisms of discharge/charge reactions of lithium–oxygen batteries

Yanan Gao, Hitoshi Asahina, Shoichi Matsuda, Hidenori Noguchi and Kohei Uosaki

Phys. Chem. Chem. Phys., 2024, 26, 13655 DOI:10.1039/D4CP00428K

The structure-giving role of Rb+ ions for water–ice nanoislands supported on Cu(111)

Javier A. Martínez, Inga C. Langguth, David Olivenza-León and Karina Morgenstern

Phys. Chem. Chem. Phys., 2024, 26, 13667 DOI:10.1039/D3CP05968E

Metallofullerenes as potential candidates for the explanation of astrophysical phenomena

Ransel Barzaga and Gao-Lei Hou

Phys. Chem. Chem. Phys., 2024, 26, 13622 DOI:10.1039/D4CP00146J

Issue 17

Searching for stable copper borozene complexes in CuB7 and CuB8

Wei-Jia Chen, Anton S. Pozdeev, Hyun Wook Choi, Alexander I. Boldyrev, Dao-Fu Yuan, Ivan A. Popov and Lai-Sheng Wang

Phys. Chem. Chem. Phys., 2024, 26, 12928 DOI:10.1039/D4CP00296B

Combining high energy ball milling and liquid crystal templating method to prepare magnetic ordered mesoporous silica. A physico-chemical investigation

Alessandra Scano, Edmond Magner, Martina Pilloni, Luciano Atzori, Marzia Fantauzzi, Sawssen Slimani, Davide Peddis, Gonzalo Garcia Fuentes and Guido Ennas

Phys. Chem. Chem. Phys., 2024, 26, 13020 DOI:10.1039/D3CP04213H

Investigating the behaviour of NaCl brines and hydrocarbons in porous alumina using low-field NMR relaxation and diffusion methods

Aristarchos Mavridis, Mark Sankey, Kuhan Chellappah and Carmine D’Agostino

Phys. Chem. Chem. Phys., 2024, 26, 13012 DOI:10.1039/D4CP00361F

Issue 16

Nano-protrusions in intercalated graphite: understanding the structural and electronic effects through DFT

Hussam Bouaamlat, Ari Paavo Seitsonen, Gianlorenzo Bussetti, Rossella Yivlialin, Stefania De Rosa, Paolo Branchini and Luca Tortora

Phys. Chem. Chem. Phys., 2024, 26, 12269 DOI:10.1039/D3CP05706B

Impact of long-range attraction on desorption kinetics

Florian Schneider, Lukas Höltkemeier, Andrea Floris, Lev Kantorovich, Ralf Bechstein and Angelika Kühnle

Phys. Chem. Chem. Phys., 2024, 26, 12282 DOI:10.1039/D3CP05465A

Issue 15

Anomalous proton transfer of a photoacid HPTS in nonaqueous reverse micelles

Taehyung Jang, Sebok Lee and Yoonsoo Pang

Phys. Chem. Chem. Phys., 2024, 26, 11283 DOI:10.1039/D3CP05710K

Photochemical formation of the elusive Dewar isomers of aromatic systems: why are substituted azaborines different?

Enrique M. Arpa, Sven Stafström and Bo Durbeej

Phys. Chem. Chem. Phys., 2024, 26, 11295 DOI:10.1039/D4CP00777H

Cs+ conductance in graphene membranes with Ångström-scale pores: the role of pore entrance geometry

Enrique Wagemann, Na Young Kim and Sushanta K. Mitra

Phys. Chem. Chem. Phys., 2024, 26, 11311 DOI:10.1039/D4CP00400K

Multiple hydrogen-bonded dimers: are only the frontier atoms relevant?

Celine Nieuwland, David Almacellas, Mac M. Veldhuizen, Lucas de Azevedo Santos, Jordi Poater and Célia Fonseca Guerra

Phys. Chem. Chem. Phys., 2024, 26, 11306 DOI:10.1039/D3CP05244C

Issue 14

Predicting two-dimensional semiconductors using conductivity effective mass

Wenjun Zhang, Zhikun Yao and Lee A. Burton

Phys. Chem. Chem. Phys., 2024, 26, 10520 DOI:10.1039/D4CP00277F

Confinement-induced clustering of H2 and CO2 gas molecules in hydrated nanopores

Aditya Choudhary and Tuan A. Ho

Phys. Chem. Chem. Phys., 2024, 26, 10506 DOI:10.1039/D3CP06024A

Issue 13

Nanoscale insights into graphene oxide reduction by tip-enhanced Raman spectroscopy

Xiao You, Sangita Maharjan, Kizhanipuram Vinodgopal and Joanna M. Atkin

Phys. Chem. Chem. Phys., 2024, 26, 9871 DOI:10.1039/D3CP04711C

Kiwi peel waste as a recyclable adsorbent to remove textile dyes from water: Direct Blue 78 removal and recovery

Jennifer Gubitosa, Vito Rizzi, Paola Fini, Sergio Nuzzo and Pinalysa Cosma

Phys. Chem. Chem. Phys., 2024, 26, 9891 DOI:10.1039/D4CP00174E

Background signal suppression by opposite polarity subtraction for targeted DNP NMR spectroscopy on mixture samples

Zhongliang Zhang, Ken Kato, Hajime Tamaki and Yoh Matsuki

Phys. Chem. Chem. Phys., 2024, 26, 9880 DOI:10.1039/D3CP06280E

Issue 12

Interaction of low-energy electrons with radiosensitizers

Barbora Sedmidubská and Jaroslav Kočišek

Phys. Chem. Chem. Phys., 2024, 26, 9112 DOI:10.1039/D3CP06003A

Molecular recognition of ITIM/ITSM domains with SHP2 and their allosteric effect

Yan Cheng, Weiwei Ouyang, Ling Liu, Lingkai Tang, Zhigang Zhang, Xinru Yue, Li Liang, Jianping Hu and Ting Luo

Phys. Chem. Chem. Phys., 2024, 26, 9155 DOI:10.1039/D3CP03923D

Substrate suppression of oxidation process in pnictogen monolayers

Rafael L. H. Freire, F. Crasto de Lima and A. Fazzio

Phys. Chem. Chem. Phys., 2024, 26, 9149 DOI:10.1039/D3CP03976E

Issue 11

Electron doping as a handle to increase the Curie temperature in ferrimagnetic Mn3Si2X6 (X = Se, Te)

Lei Qiao, Paolo Barone, Baishun Yang, Phil D.C. King, Wei Ren and Silvia Picozzi

Phys. Chem. Chem. Phys., 2024, 26, 8604 DOI:10.1039/D3CP05525F

A density functional theory benchmark on antioxidant-related properties of polyphenols

Rodrigo A. Mendes, Victor A. S. da Mata, Alex Brown and Gabriel L. C. de Souza

Phys. Chem. Chem. Phys., 2024, 26, 8613 DOI:10.1039/D3CP04412B

Issue 10

Electron beam-induced demetallation of Fe, Co, Ni, Cu, Zn, Pd, and Pt metalloporphyrins: insights in e-beam chemistry and metal cluster formations

Jongseong Park, Sol Lee, Orein Francis Jafter, Jinwoo Cheon and Dominik Lungerich

Phys. Chem. Chem. Phys., 2024, 26, 8051 DOI:10.1039/D3CP05848D

Poly(dimethylsiloxane) as a room-temperature solid solvent for photophysics and photochemistry

John A. Clark, Samantha Robinson, Eli M. Espinoza, Duoduo Bao, James B. Derr, Luca Croft, Omar O’Mari, William H. Grover and Valentine I. Vullev

Phys. Chem. Chem. Phys., 2024, 26, 8062 DOI:10.1039/D3CP05413F

Influence of temperature on bend, twist and twist–bend coupling of dsDNA

Zihao Zhang, Xuankang Mou, Yahong Zhang, Linli He and Shiben Li

Phys. Chem. Chem. Phys., 2024, 26, 8077 DOI:10.1039/D3CP04932A

Issue 9

A confinement-regulated (H3C–NH3)+ ion as a smallest dual-wheel rotator showing bisected rotation dynamics

Wang Li, Miao Xie, Shi-Yong Zhang, Cheng-Hui Zeng, Zi-Yi Du and Chun-Ting He

Phys. Chem. Chem. Phys., 2024, 26, 7269 DOI:10.1039/D3CP05406C

Elastic and electronically inelastic scattering of electrons by the pyrazine molecule

Murilo O. Silva, Giseli M. Moreira, Jaime Rosado, Francisco Blanco, Gustavo García, Márcio H. F. Bettega and Romarly F. da Costa

Phys. Chem. Chem. Phys., 2024, 26, 7276 DOI:10.1039/D3CP04619B

Issue 8

Tetracoordinate Co(II) complexes with semi-coordination as stable single-ion magnets for deposition on graphene

Jorge Navarro Giraldo, Jakub Hrubý, Šárka Vavrečková, Ondřej F. Fellner, Lubomír Havlíček, DaVonne Henry, Shehan de Silva, Radovan Herchel, Miroslav Bartoš, Ivan Šalitroš, Vinicius T. Santana, Paola Barbara, Ivan Nemec and Petr Neugebauer

Phys. Chem. Chem. Phys., 2023, 25, 29516 DOI:10.1039/D3CP01426F

Mixed quantum/classical calculations of rotationally inelastic scattering in the CO + CO system: a comparison with fully quantum results

Dulat Bostan, Bikramaditya Mandal, Carolin Joy, Michał Żółtowski, François Lique, Jérôme Loreau, Ernesto Quintas-Sánchez, Adrian Batista-Planas, Richard Dawes and Dmitri Babikov

Phys. Chem. Chem. Phys., 2024, 26, 6627 DOI:10.1039/D3CP05369E

Small luminescent silver clusters stabilized in porous crystalline solids

Naoya Haraguchi, Taisei Kurosaki and Sayaka Uchida

Phys. Chem. Chem. Phys., 2024, 26, 6512 DOI:10.1039/D3CP04589G

Photochemical mechanistic study of hexafluorobenzene involving the low-lying states

Duoduo Li, Xinli Song, Jinming Liu and Song Zhang

Phys. Chem. Chem. Phys., 2024, 26, 6638 DOI:10.1039/D3CP04184K

Issue 7

Dissociative electron attachment to carbon tetrachloride probed by velocity map imaging

Anirban Paul, Dhananjay Nandi, Daniel S. Slaughter, Juraj Fedor and Pamir Nag

Phys. Chem. Chem. Phys., 2024, 26, 5783 DOI:10.1039/D3CP04834A

Dynamics of dissociative electron attachment to aliphatic thiols

Sukanta Das and Vaibhav S. Prabhudesai

Phys. Chem. Chem. Phys., 2024, 26, 5793 DOI:10.1039/D3CP05456J

Comparing brute force to transition path sampling for gas hydrate nucleation with a flat interface: comments on time reversal symmetry

Matthew R. Walsh

Phys. Chem. Chem. Phys., 2024, 26, 5762 DOI:10.1039/D3CP05059A

Issue 6

A thorough mechanistic study of ethanol, acetaldehyde, and ethylene adsorption on Cu-MOR via DFT analysis

Yuli Ma and Junyu Lang

Phys. Chem. Chem. Phys., 2024, 26, 4845 DOI:10.1039/D3CP05314H

Theoretical trends in the dynamics simulations of molecular machines across multiple scales

Weijia Xu, Yuanda Tao, Haoyang Xu and Jin Wen

Phys. Chem. Chem. Phys., 2024, 26, 4828 DOI:10.1039/D3CP05201J

Chiroptical activity of benzannulated N-heterocyclic carbene rhenium(I) tricarbonyl halide complexes: towards efficient circularly polarized luminescence emitters

Valerio Giuso, Christophe Gourlaouen, Mathias Delporte–Pébay, Thomas Groizard, Nicolas Vanthuyne, Jeanne Crassous, Chantal Daniel and Matteo Mauro

Phys. Chem. Chem. Phys., 2024, 26, 4855 DOI:10.1039/D3CP04300B

Issue 5

Effect of polymer addition on the phase behavior of oil–water–surfactant systems of Winsor III type

Ming Lu, Björn Lindman and Krister Holmberg

Phys. Chem. Chem. Phys., 2024, 26, 3699 DOI:10.1039/D3CP04730J

Oligomer-assisted self-assembly of bisurea in organic solvent media

Ching-Hung Wu, Ling-Hua Huang and Chi-Chung Hua

Phys. Chem. Chem. Phys., 2024, 26, 3810 DOI:10.1039/D3CP04464E

Unexpected reduction in thermal conductivity observed in graphene/h-BN heterostructures

Zhang Wu, Rumeng Liu, Ning Wei and Lifeng Wang

Phys. Chem. Chem. Phys., 2024, 26, 3823 DOI:10.1039/D3CP05407A

Ideal two-dimensional quantum spin Hall insulators MgA2Te4 (A = Ga, In) with Rashba spin splitting and tunable properties

Jiaqi Li, Xinlu Cheng and Hong Zhang

Phys. Chem. Chem. Phys., 2024, 26, 3815 DOI:10.1039/D3CP04898E

Issue 4

Solvent effects on extractant conformational energetics in liquid–liquid extraction: a simulation study of molecular solvents and ionic liquids

Xiaoyu Wang, Srikanth Nayak, Richard E. Wilson, L. Soderholm and Michael J. Servis

Phys. Chem. Chem. Phys., 2024, 26, 2877 DOI:10.1039/D3CP04680J

Experimental phase diagram and its temporal evolution for submicron 2-methylglutaric acid and ammonium sulfate aerosol particles

Qishen Huang, Kiran R. Pitta, Kayla Constantini, Emily-Jean E. Ott, Andreas Zuend and Miriam Arak Freedman

Phys. Chem. Chem. Phys., 2024, 26, 2887 DOI:10.1039/D3CP04411D

An OrthoBoXY-method for various alternative box geometries

Johanna Busch and Dietmar Paschek

Phys. Chem. Chem. Phys., 2024, 26, 2907 DOI:10.1039/D3CP04916G

Ion current rectification properties of non-Newtonian fluids in conical nanochannels

Lei Tang, Yu Hao, Li Peng, Runxin Liu, Yi Zhou and Jie Li

Phys. Chem. Chem. Phys., 2024, 26, 2895 DOI:10.1039/D3CP05184F

Issue 3

A model study of ceria–Pt electrocatalysts: stability, redox properties and hydrogen intercalation

Lukáš Fusek, Pankaj Kumar Samal, Jiří Keresteš, Ivan Khalakhan, Viktor Johánek, Yaroslava Lykhach, Jörg Libuda, Olaf Brummel and Josef Mysliveček

Phys. Chem. Chem. Phys., 2024, 26, 1630 DOI:10.1039/D3CP03831A

Addressing electronic and dynamical evolution of molecules and molecular clusters: DFTB simulations of energy relaxation in polycyclic aromatic hydrocarbons

Mathias Rapacioli, Maysa Yusef Buey and Fernand Spiegelman

Phys. Chem. Chem. Phys., 2024, 26, 1499 DOI:10.1039/D3CP02852F

Analysis and interpretation of first passage time distributions featuring rare events

Esmae J. Woods and David J. Wales

Phys. Chem. Chem. Phys., 2024, 26, 1640 DOI:10.1039/D3CP04199A

Various states of water species in an anion exchange membrane characterized by Raman spectroscopy under controlled temperature and humidity

Solomon Wekesa Wakolo, Donald A. Tryk, Hiromichi Nishiyama, Kenji Miyatake, Akihiro Iiyama and Junji Inukai

Phys. Chem. Chem. Phys., 2024, 26, 1658 DOI:10.1039/D3CP03660J

Issue 2

Modeling Henry’s law and phase separations of water–NaCl–organic mixtures with solvation and ion-pairing

Aaron D. Wilson, Zi Hao Foo, Ashini S. Jayasinghe, Caleb Stetson, Hyeonseok Lee, Harry W. Rollins, Akshay Deshmukh and John H. Lienhard

Phys. Chem. Chem. Phys., 2024, 26, 749 DOI:10.1039/D3CP02003G

Heavy element incorporation in nitroimidazole radiosensitizers: molecular-level insights into fragmentation dynamics

Pamela H. W. Svensson, Lucas Schwob, Oscar Grånäs, Isaak Unger, Olle Björneholm, Nicusor Timneanu, Rebecka Lindblad, Anna-Lydia Vieli, Vicente Zamudio-Bayer, Martin Timm, Konstantin Hirsch, Carl Caleman and Marta Berholts

Phys. Chem. Chem. Phys., 2024, 26, 770 DOI:10.1039/D3CP03800A

Bacterial model membranes under the harsh subsurface conditions of Mars

Attila Tortorella, Rosario Oliva, Concetta Giancola, Luigi Petraccone and Roland Winter

Phys. Chem. Chem. Phys., 2024, 26, 760 DOI:10.1039/D3CP03911K

Issue 1

The 25th Anniversary celebratory cover of PCCP



Direct thermodynamic characterization of solid-state reactions by isothermal calorimetry

Marija Cvetnić, Robert Šplajt, Edi Topić, Mirta Rubčić and Nikola Bregović

Phys. Chem. Chem. Phys., 2024, 26, 67 DOI:10.1039/D3CP03933A

Enhancing the upconversion of Er3+ incorporated BaTiO3 by introducing oxygen vacancies

Young Gwon Jung, Hyeongyu Bae and Kang Taek Lee

Phys. Chem. Chem. Phys., 2024, 26, 76 DOI:10.1039/D3CP02133E

Overcoming the barrier: designing novel thermally robust shape memory vitrimers by establishing a new machine learning framework

Cheng Yan, Xiaming Feng, John Konlan, Patrick Mensah and Guoqiang Li

Phys. Chem. Chem. Phys., 2023, 25, 30049 DOI: 10.1039/D3CP03631F

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PCCP Cover Gallery 2023


Issue 48

Quantum control of field-free molecular orientation

Qian-Qian Hong, Zhen-Zhong Lian, Chuan-Cun Shu and Niels E. Henriksen

Phys. Chem. Chem. Phys., 2023, 25, 32763 DOI:10.1039/D3CP03115B

Triggering single-molecule qubit spin dynamics via non-Abelian geometric phase effects

Kieran Hymas and Alessandro Soncini

Phys. Chem. Chem. Phys., 2023, 25, 32813 DOI:10.1039/D3CP02939E

Issue 47

Weyl semimetal mediated epsilon-near-zero hybrid polaritons and the induced nonreciprocal radiation

Sicheng Xu, Liming Qian, Mengran Sun and Gaige Zheng

Phys. Chem. Chem. Phys., 2023, 25, 32336 DOI:10.1039/D3CP04183B

The oscillatory electro-oxidation of 2-propanol on platinum: the effect of temperature and addition of methanol

Gianluca Ragassi, André H. B. Dourado and Hamilton Varela

Phys. Chem. Chem. Phys., 2023, 25, 32345 DOI:10.1039/D3CP03995A

Enhancement of cell membrane permeability by using charged nanoparticles and a weak external electric field

Hideya Nakamura, Takumi Okamura, Masaya Tajima, Ryuji Kawano, Misa Yamaji, Shuji Ohsaki and Satoru Watano

Phys. Chem. Chem. Phys., 2023, 25, 32356 DOI:10.1039/D3CP03281G

Issue 46

Theory and modeling of light-matter interactions in chemistry: current and future

Braden M. Weight, Xinyang Li and Yu Zhang

Phys. Chem. Chem. Phys., 2023, 25, 31554 DOI:10.1039/D3CP01415K

Chiral selectivity vs. noise in spontaneous mirror symmetry breaking

David Hochberg, Thomas Buhse, Jean-Claude Micheau and Josep M. Ribó

Phys. Chem. Chem. Phys., 2023, 25, 31583 DOI:10.1039/D3CP03311B

Impacts of QM region sizes and conformation numbers on modelling enzyme reactions: a case study of polyethylene terephthalate hydrolase

Mingna Zheng, Yanwei Li, Qingzhu Zhang and Wenxing Wang

Phys. Chem. Chem. Phys., 2023, 25, 31596 DOI:10.1039/D3CP04519F

Issue 45

Radiation effects on materials for electrochemical energy storage systems

Tristan Olsen, Cyrus Koroni, Yuzi Liu, Joshua A. Russell, Janelle P. Wharry and Hui Xiong

Phys. Chem. Chem. Phys., 2023, 25, 30761 DOI:10.1039/D3CP02697C

Refining the thermochemical properties of CF, SiF, and their cations by combining photoelectron spectroscopy, quantum chemical calculations, and the Active Thermochemical Tables approach

Ugo Jacovella, Branko Ruscic, Ning L. Chen, Hai-Linh Le, Séverine Boyé-Péronne, Sebastian Hartweg, Madhusree Roy Chowdhury, Gustavo A. Garcia, Jean-Christophe Loison and Bérenger Gans

Phys. Chem. Chem. Phys., 2023, 25, 30838 DOI:10.1039/D3CP04244H

Defect physics of intrinsic point defects in BiPO4 photocatalysts: a hybrid functional study

Hongchun Zheng, Jincheng Wang, Bo Kong, Xiang Xu, Min Zhang and Wentao Wang

Phys. Chem. Chem. Phys., 2023, 25, 30848 DOI:10.1039/D3CP03636G

Issue 44

Towards the generation of potential energy surfaces of weakly bound medium-sized molecular systems: the case of benzonitrile–He complex

Eya Derbali, Yosra Ajili, Bilel Mehnen, Piotr S. Żuchowski, Dariusz Kędziera, Muneerah Mogren Al-Mogren, Nejm-Edine Jaidane and Majdi Hochlaf

Phys. Chem. Chem. Phys., 2023, 25, 30198 DOI:10.1039/D3CP02720A

Carbon dioxide sequestration in natural gas hydrates – effect of flue and noble gases

Manju Sharma and Satyam Singh

Phys. Chem. Chem. Phys., 2023, 25, 30211 DOI:10.1039/D3CP03777K

Regulating polystyrene glass transition temperature by varying the hydration levels of aromatic ring/Li+ interaction

Sze Yuet Chin, Yunpeng Lu, Weishuai Di, Kai Ye, Zihan Li, Chenlu He, Yi Cao, Chun Tang and Kai Xue

Phys. Chem. Chem. Phys., 2023, 25, 30223 DOI:10.1039/D3CP02995F

Issue 43

Model calculations for the prediction of the diradical character of physisorbed molecules: p-benzyne/MgO and p-benzyne/SrO

Kohei Tada, Takashi Kawakami and Yoyo Hinuma

Phys. Chem. Chem. Phys., 2023, 25, 29424 DOI:10.1039/D3CP02988C

Two-dimensional ambipolar carriers of giant density at the diamond/cubic-BN(111) interfaces: toward complementary logic and quantum applications

Jiaduo Zhu, Kai Su, Zeyang Ren, Yao Li, Jinfeng Zhang, Jincheng Zhang, Lixin Guo and Yue Hao

Phys. Chem. Chem. Phys., 2023, 25, 29437 DOI:10.1039/D3CP03702A

Interaction between pentacene molecules and monolayer transition metal dichalcogenides

E. Black, P. Kratzer and J. M. Morbec

Phys. Chem. Chem. Phys., 2023, 25, 29444 DOI:10.1039/D3CP01895D

Issue 42

The electrophilic aromatic bromination of benzenes: mechanistic and regioselective insights from density functional theory

Xavier Deraet, Eline Desmedt, Ruben Van Lommel, Veronique Van Speybroeck and Frank De Proft

Phys. Chem. Chem. Phys., 2023, 25, 28581 DOI:10.1039/D3CP03137C

Issue 41

Adsorption and thermal evolution of [C1C1Im][Tf2N] on Pt(111)

Stephen Massicot, Afra Gezmis, Timo Talwar, Manuel Meusel, Simon Jaekel, Rajan Adhikari, Leonhard Winter, Cynthia C. Fernández, Andreas Bayer, Florian Maier and Hans-Peter Steinrück

Phys. Chem. Chem. Phys., 2023, 25, 27953 DOI:10.1039/D3CP02743K

Dynamic geometry design of cyclic peptide architectures for RNA structure

Shangbo Ning, Min Sun, Xu Dong, Anbang Li, Chen Zeng, Maili Liu, Zhou Gong and Yunjie Zhao

Phys. Chem. Chem. Phys., 2023, 25, 27967 DOI:10.1039/D3CP03384H

Issue 40

Operando studies of Mn oxide based electrocatalysts for the oxygen evolution reaction

Andreas Erbe, Marc Frederic Tesch, Olaf Rüdiger, Bernhard Kaiser, Serena DeBeer and Martin Rabe

Phys. Chem. Chem. Phys., 2023, 25, 26958 DOI:10.1039/D3CP02384B

A near-infrared photodetector based on carbon nanotube transistors exhibits ultra-low dark current through field-modulated charge carrier transport

Sheng Wang, Wuhua Huang, Junlong Tian, Jie Peng and Juexian Cao

Phys. Chem. Chem. Phys., 2023, 25, 26991 DOI:10.1039/D3CP01497E

Issue 39

Correlation vs. exchange competition drives the singlet–triplet excited-state inversion in non-alternant hydrocarbons

M. E. Sandoval-Salinas, G. Ricci, A. J. Pérez-Jiménez, D. Casanova, Y. Olivier and J. C. Sancho-García

Phys. Chem. Chem. Phys., 2023, 25, 26417 DOI:10.1039/D3CP02465B

Influence of metal binding on the conformational landscape of neurofilament peptides

David Silva-Brea, David de Sancho and Xabier Lopez

Phys. Chem. Chem. Phys., 2023, 25, 26429 DOI:10.1039/D3CP03179A

Boron-based Pd3B26 alloy cluster as a nanoscale antifriction bearing system: tubular core–shell structure, double π/σ aromaticity, and dynamic structural fluxionality

Lin-Yan Feng, Jin-Chang Guo, Ying-Jin Wang, Xiao-Ying Zhang and Hua-Jin Zhai

Phys. Chem. Chem. Phys., 2023, 25, 26443 DOI:10.1039/D3CP03159D

Drift velocity saturation in field-effect transistors based on single CdSe nanowires

Weifeng Jin and Xinyang Yang

Phys. Chem. Chem. Phys., 2023, 25, 26455 DOI:10.1039/D3CP03341D

Issue 38

A volume-based description of transport in incompressible liquid electrolytes and its application to ionic liquids

Franziska Kilchert, Martin Lorenz, Max Schammer, Pinchas Nürnberg, Monika Schönhoff, Arnulf Latz and Birger Horstmann

Phys. Chem. Chem. Phys., 2023, 25, 25965 DOI:10.1039/D2CP04423D

Electrochemically regulated luminescence of europium complexes with β-diketone in polyether matrices

Ryoto Yabuta, Norihisa Kobayashi and Kazuki Nakamura

Phys. Chem. Chem. Phys., 2023, 25, 25979 DOI:10.1039/D3CP02283H

Issue 37

Spectroscopic investigation of a Co(0001) model catalyst during exposure to H2 and CO at near-ambient pressures

Sabine Wenzel, Dajo Boden, Richard van Lent, Elahe Motaee, Mahesh K. Prabhu, Hamed Achour and Irene M. N. Groot

Phys. Chem. Chem. Phys., 2023, 25, 25094 DOI:10.1039/D3CP02739B

Distinguishing gas phase lactose and lactulose complexed with sodiated L-arginine by IRMPD spectroscopy and DFT calculations

Min Kou, Young-Ho Oh, Sungyul Lee and Xianglei Kong

Phys. Chem. Chem. Phys., 2023, 25, 25116 DOI:10.1039/D3CP03406B

New insights into the proton pumping mechanism of ba3 cytochrome c oxidase: the functions of key residues and water

Xiaoyue Yang, Shaohui Liu, Zhili Yin, Mengguo Chen, Jinshuai Song, Pengfei Li and Longhua Yang

Phys. Chem. Chem. Phys., 2023, 25, 25105 DOI:10.1039/D3CP01334K

Issue 36

Spin–orbit charge-transfer intersystem crossing in heavy-atom-free orthogonal covalent boron-dipyrromethene heterodimers

Zeming Wang, Lin Ma, Hongmei Zhao, Yan Wan, Xian-Fu Zhang, Yang Li, Zhuoran Kuang and Andong Xia

Phys. Chem. Chem. Phys., 2023, 25, 24386 DOI:10.1039/D3CP01934A

Dynamics of polymer chains confined to a periodic cylinder: molecular dynamics simulation vs. Lifson–Jackson formula

Jiaxin Wu, Zhiyong Yang, Xiaoou Cai and Linxi Zhang

Phys. Chem. Chem. Phys., 2023, 25, 24395 DOI:10.1039/D3CP02276E

Multi-resonance thermally activated delayed fluorescence molecules with intramolecular-lock: theoretical design and performance prediction

Zhimin Wu, Qun Zhang, Xiaofei Wang, Kai Zhang, Xiaofang Li, Rui Li, Yuzhi Song, Jianzhong Fan, Chuan-Kui Wang, Lili Lin and Zhongjie Wang

Phys. Chem. Chem. Phys., 2023, 25, 24406 DOI:10.1039/D3CP02255B

Issue 35

Three-body potential and third virial coefficients for helium including relativistic and nuclear-motion effects

Jakub Lang, Giovanni Garberoglio, Michał Przybytek, Małgorzata Jeziorska and Bogumił Jeziorski

Phys. Chem. Chem. Phys., 2023, 25, 23395 DOI:10.1039/D3CP01794J

Exploring fingerprints of ultrafast structural dynamics in molecular solutions with an X-ray laser

Ruslan P. Kurta, Tim B. van Driel, Asmus O. Dohn, Tim B. Berberich, Silke Nelson, Ivan A. Zaluzhnyy, Nastasia Mukharamova, Dmitry Lapkin, Diana B. Zederkof, Matthew Seaberg, Kasper S. Pedersen, Kasper S. Kjær, Geoffery Ian Rippy, Elisa Biasin, Klaus B. Møller, Luca Gelisio, Kristoffer Haldrup, Ivan A. Vartanyants and Martin M. Nielsen

Phys. Chem. Chem. Phys., 2023, 25, 23417 DOI:10.1039/D3CP01257C

Induction-heated ball-milling: a promising asset for mechanochemical reactions

Gautier Félix, Nicolas Fabregue, César Leroy, Thomas-Xavier Métro, Chia-Hsin Chen and Danielle Laurencin

Phys. Chem. Chem. Phys., 2023, 25, 23435 DOI:10.1039/D3CP02540C

Issue 34

Unified classification of non-covalent bonds formed by main group elements: a bridge to chemical bonding

Arijit Das and Elangannan Arunan

Phys. Chem. Chem. Phys., 2023, 25, 22583 DOI:10.1039/D3CP00370A

Molecular dynamics simulations of electrified interfaces including the metal polarisation

Samuel Ntim and Marialore Sulpizi

Phys. Chem. Chem. Phys., 2023, 25, 22619 DOI:10.1039/D3CP01472J

Issue 33

Multiscale QM/MM modelling of catalytic systems with ChemShell

You Lu, Kakali Sen, Chin Yong, David S. D. Gunn, John A. Purton, Jingcheng Guan, Alec Desmoutier, Jamal Abdul Nasir, Xingfan Zhang, Lei Zhu, Qing Hou, Joe Jackson-Masters, Sam Watts, Rowan Hanson, Harry N. Thomas, Omal Jayawardena, Andrew J. Logsdail, Scott M. Woodley, Hans M. Senn, Paul Sherwood, C. Richard A. Catlow, Alexey A. Sokol and Thomas W. Keal

Phys. Chem. Chem. Phys., 2023, 25, 21816 DOI:10.1039/D3CP00648D

Structural stability, dihydrogen bonding, and pressure-induced polymorphic transformations in hydrazine borane

Rongfeng Guan, Pan Wang, Yujin Ji, Youyong Li and Yang Song

Phys. Chem. Chem. Phys., 2023, 25, 21860 DOI:10.1039/D3CP01301D

Ruthenium and palladium bimetallic nanoparticles achieving functional parity with a rhodium cocatalyst for TiO2-photocatalyzed ring hydrogenation of benzoic acid

Kousuke Nakanishi, Sakae Araki, Kousuke Nomoto, Yuichi Onoue, Ryosuke Yagi, Hiroyuki Asakura, Atsuhiro Tanaka, Tsunehiro Tanaka and Hiroshi Kominami

Phys. Chem. Chem. Phys., 2023, 25, 21868 DOI:10.1039/D3CP01379K

Issue 32

Does HNO3 dissociate on gas-phase ice nanoparticles?

Anastasiya Khramchenkova, Andriy Pysanenko, Jozef Ďurana, Barbora Kocábková, Michal Fárník and Jozef Lengyel

Phys. Chem. Chem. Phys., 2023, 25, 21154 DOI:10.1039/D3CP02757K

Sub 20 cm−1 computational prediction of the CH bond energy – a case of systematic error in computational thermochemistry

James H. Thorpe, David Feller, David H. Bross, Branko Ruscic and John F. Stanton

Phys. Chem. Chem. Phys., 2023, 25, 21162 DOI:10.1039/D2CP03964H

Two phases of trans-stilbene in a polystyrene matrix

Renata Karpicz, Gabriele Kareivaite, Mindaugas Macernis, Darius Abramavicius and Leonas Valkunas

Phys. Chem. Chem. Phys., 2023, 25, 21183 DOI:10.1039/D3CP03015F

Neural network atomistic potentials for global energy minima search in carbon clusters

Nikolay V. Tkachenko, Anastasiia A. Tkachenko, Benjamin Nebgen, Sergei Tretiak and Alexander I. Boldyrev

Phys. Chem. Chem. Phys., 2023, 25, 21173 DOI:10.1039/D3CP02317F

Issue 31

Performance improvement of three-body radiative diodes driven by graphene surface plasmon polaritons

Ming-Jian He, Xue Guo, Hong Qi, Zhi-Heng Zheng, Mauro Antezza and He-Ping Tan

Phys. Chem. Chem. Phys., 2023, 25, 20782 DOI:10.1039/D3CP01912H

Scalable production of foam-like nickel–molybdenum coatings via plasma spraying as bifunctional electrocatalysts for water splitting

Xiuyu Wu, Alexis Piñeiro-García, Mouna Rafei, Nicolas Boulanger, Esdras Josué Canto-Aguilar and Eduardo Gracia-Espino

Phys. Chem. Chem. Phys., 2023, 25, 20794 DOI:10.1039/D3CP01444D

Issue 30

A combined inelastic neutron scattering and simulation study of the 3He@C60 endofullerene

Mohamed Aouane, Jeff Armstrong, Mark Walkey, Gabriela Hoffman, George R. Bacanu, Richard J. Whitby, Malcolm H. Levitt and Stéphane Rols

Phys. Chem. Chem. Phys., 2023, 25, 20295 DOI:10.1039/D3CP02253F

A comprehensive diffusion-induced stress coupled multiscale modeling and analysis in hard-carbon electrodes of Li-ion batteries

P. Pavan Kumar, Asutosh Agrawal, Debasis Nayak, Koushik Biswas, Sudipto Ghosh and Tarun Kumar Kundu

Phys. Chem. Chem. Phys., 2023, 25, 20462 DOI:10.1039/D3CP01967E

Ammonium affects the wet chemical network of HCN: feedback between prebiotic chemistry and materials science

Cristina Pérez-Fernández, Jorge Vega, José L. de la Fuente, Eva Mateo-Martí, Pilar Valles and Marta Ruiz-Bermejo

Phys. Chem. Chem. Phys., 2023, 25, 20473 DOI:10.1039/D3CP00968H

Issue 29

Doubly ionized OCS bond rearrangement upon fragmentation – experiment and theory

Mahmoud Jarraya, Måns Wallner, Saida Ben Yaghlane, Emelie Olsson, Veronica Ideböhn, Richard J. Squibb, Jérôme Palaudoux, Gunnar Nyman, Muneerah Mogren Al-Mogren, John H. D. Eland, Raimund Feifel and Majdi Hochlaf

Phys. Chem. Chem. Phys., 2023, 25, 19435 DOI:10.1039/D3CP01688A

Probing the local structure of FLiBe melts and solidified salts by in situ high-temperature NMR

Xiaobin Fu, Yiyang Liu, Hailong Huang, Huiyan Wu, Jianchao Sun, Ling Han, Min Ge, Yuan Qian and Hongtao Liu

Phys. Chem. Chem. Phys., 2023, 25, 19446 DOI:10.1039/D3CP01096A

Issue 28

Quantum monodromy in NCNCS – direct experimental confirmation

Dennis W. Tokaryk, Stephen C. Ross, Manfred Winnewisser, Brenda P. Winnewisser, Frank C. De Lucia and Brant E. Billinghurst

Phys. Chem. Chem. Phys., 2023, 25, 18659 DOI:10.1039/D3CP01420G

Nonadiabatic heavy atom tunneling in 1nσ*-mediated photodissociation of thioanisole

Chaofan Li, Siting Hou, Zhimo Wang and Changjian Xie

Phys. Chem. Chem. Phys., 2023, 25, 18797 DOI:10.1039/D3CP01311A

Issue 27

Evaporation kinetics during containerless chemical synthesis of ZIF-8 in levitated droplets

Yuhang Zheng, Qiang Zhuang, Ying Ruan and Bingbo Wei

Phys. Chem. Chem. Phys., 2023, 25, 17798 DOI:10.1039/D3CP01593A

Rationalizing hydrogen bond solvation with Kamlet–Taft LSER and molecular torsion balances

Bright U. Emenike, Arzu Sevimler, Amiel Farshadmand and Armando J. Roman

Phys. Chem. Chem. Phys., 2023, 25, 17808 DOI:10.1039/D3CP00615H

Issue 26

How does thickness affect magnetic coupling in Ti-based MXenes

Néstor García-Romeral, Ángel Morales-García, Francesc Viñes, Ibério de P. R. Moreira and Francesc Illas

Phys. Chem. Chem. Phys., 2023, 25, 17116 DOI:10.1039/D3CP01617J

Utilization of DNA and 2D metal oxide interaction for an optical biosensor

Partha Kumbhakar, Indrani Das Jana, Subhadip Basu, Sandip Mandal, Saptarshi Banerjee, Subhanita Roy, Chinmayee Chowde Gowda, Anyesha Chakraborty, Ashim Pramanik, Pooja Lahiri, Basudev Lahiri, Amreesh Chandra, Pathik Kumbhakar, Arindam Mondal, Prabal K Maiti and Chandra Sekhar Tiwary

Phys. Chem. Chem. Phys., 2023, 25, 17143 DOI:10.1039/D3CP01402A

Designing hexaphyrins for high-potential NLO switches: the synergy of core-modifications and meso-substitutions

Eline Desmedt, David Smets, Tatiana Woller, Mercedes Alonso and Freija De Vleeschouwer

Phys. Chem. Chem. Phys., 2023, 25, 17128 DOI:10.1039/D3CP01240A

Issue 25

Molecular photodissociation dynamics revealed by Coulomb explosion imaging

Stuart W. Crane, Jason W. L. Lee, Michael N. R. Ashfold and Daniel Rolles

Phys. Chem. Chem. Phys., 2023, 25, 16672 DOI:10.1039/D3CP01740K

What about electrochemical behaviors for aurivillius-phase bismuth tungstate? Capacitive or pseudocapacitive

Jian-Fei Gao, Jing-Feng Hou and Ling-Bin Kong

Phys. Chem. Chem. Phys., 2023, 25, 16718 DOI:10.1039/D3CP00166K

Polymorphism and phase transitions in Na2U2O7 from density functional perturbation theory

Philippe F. Weck, Carlos F. Jové-Colón and Eunja Kim

Phys. Chem. Chem. Phys., 2023, 25, 16727 DOI:10.1039/D3CP01222K

Issue 24

Like aggregation from unlike attraction: stripes in symmetric mixtures of cross-attracting hard spheres

Gianmarco Munaò, Dino Costa, Gianpietro Malescio, Jean-Marc Bomont and Santi Prestipino

Phys. Chem. Chem. Phys., 2023, 25, 16227 DOI:10.1039/D3CP01026K

Electronic coupling and electron transfer in hydrogen-bonded mixed-valence compounds

Juanjuan Li, Yuqing Shi and Tao Cheng

Phys. Chem. Chem. Phys., 2023, 25, 16201 DOI:10.1039/D3CP01337E

Issue 23

Structural origin and rational development of bright red noncanonical variants of green fluorescent protein

Cheng Chen, Hao Zhang, Jing Zhang, Hui-wang Ai and Chong Fang

Phys. Chem. Chem. Phys., 2023, 25, 15624 DOI:10.1039/D3CP01315D

Photofragmentation specificity of photoionized cyclic amino acids (diketopiperazines) as precursors of peptide building blocks

Darío Barreiro-Lage, Jacopo Chiarinelli, Paola Bolognesi, Robert Richter, Henning Zettergren, Mark H. Stockett, Sergio Díaz-Tendero and Lorenzo Avaldi

Phys. Chem. Chem. Phys., 2023, 25, 15635 DOI:10.1039/D3CP00608E

Position-dependent rates of film growth in drying colloidal suspensions on tilted air–water interfaces

Kohei Abe and Susumu Inasawa

Phys. Chem. Chem. Phys., 2023, 25, 15647 DOI:10.1039/D3CP00966A

Issue 22

Hamiltonian simulation of quantum beats in radical pairs undergoing thermal relaxation on near-term quantum computers

Meltem Tolunay, Ieva Liepuoniute, Mariya Vyushkova and Barbara A. Jones

Phys. Chem. Chem. Phys., 2023, 25, 15115 DOI:10.1039/D3CP00276D

Binding kinetics study of SARS-CoV-2 main protease and potential inhibitors via molecular dynamics simulations

Xingyu Li, Zhou Fang, Dechang Li and Zhenhai Li

Phys. Chem. Chem. Phys., 2023, 25, 15135 DOI:10.1039/D2CP05911H

Issue 21

Structural elucidation of polydopamine facilitated by ionic liquid solvation

Abhishek Singh, Thomas G. Mason, Zhenzhen Lu, Anita J. Hill, Steven J. Pas, Boon Mia Teo, Benny D. Freeman and Ekaterina I. Izgorodina

Phys. Chem. Chem. Phys., 2023, 25, 14700 DOI:10.1039/D2CP05439F

Theoretical and computational methodologies for understanding coordination self-assembly complexes

Satoshi Takahashi, Satoru Iuchi, Shuichi Hiraoka and Hirofumi Sato

Phys. Chem. Chem. Phys., 2023, 25, 14659 DOI:10.1039/D3CP00082F

Issue 20

Double nutation cross-polarization between heteronuclear spins in solids

Yu Wang and Kazuyuki Takeda

Phys. Chem. Chem. Phys., 2023, 25, 13838 DOI:10.1039/D3CP00755C

Issue 19

Ab initio study revealing remarkable oscillatory effects and negative differential resistance in the molecular device of silicon carbide chains

Yi Mu, Jie Yu, Rui Hu, Cui-Hong Wang, Cai Cheng and Bang-Pin Hou

Phys. Chem. Chem. Phys., 2023, 25, 13265 DOI:10.1039/D2CP05677A

Efficient sampling of molecular orientations for Cu(II)-based DEER on protein labels

Zikri Hasanbasri, Nicholas A. Moriglioni and Sunil Saxena

Phys. Chem. Chem. Phys., 2023, 25, 13275 DOI:10.1039/D3CP00404J

Electronegativity principle for hydrogen evolution activity using first-principles calculations

Yi An, Min Ouyang, Shaoyu Kong, Guangjin Wang and Xiaobo Chen

Phys. Chem. Chem. Phys., 2023, 25, 13289 DOI:10.1039/D2CP06067A

Issue 18

In situ synthesis of Cu(II) dicarboxylate metal organic frameworks (MOFs) and their application as battery materials

Matthew Teusner, Jitendra Mata and Neeraj Sharma

Phys. Chem. Chem. Phys., 2023, 25, 12684 DOI:10.1039/D3CP00029J

How do density functionals affect the Hirshfeld atom refinement?

Bruno Landeros-Rivera, David Ramírez-Palma, Fernando Cortés-Guzmán, Paulina M. Dominiak and Julia Contreras-García

Phys. Chem. Chem. Phys., 2023, 25, 12702 DOI:10.1039/D2CP04098K

How water desorbs from calcite

Tobias Dickbreder, Dirk Lautner, Antonia Köhler, Lea Klausfering, Ralf Bechstein and Angelika Kühnle

Phys. Chem. Chem. Phys., 2023, 25, 12694 DOI:10.1039/D3CP01159C

Issue 17

Infrared spectra of isoquinolinium (iso-C9H7NH+) and isoquinolinyl radicals (iso-C9H7NH and 1-, 3-, 4-, 5-, 6-, 7- and 8-iso-HC9H7N) isolated in solid para-hydrogen

Prasad Ramesh Joshi, Masashi Tsuge, Chih-Yu Tseng and Yuan-Pern Lee

Phys. Chem. Chem. Phys., 2023, 25, 11934 DOI:10.1039/D3CP00246B

Diamondoid ether clusters in helium nanodroplets

Jasna Alić, Roman Messner, Marija Alešković, Florian Küstner, Mirta Rubčić, Florian Lackner, Wolfgang E. Ernst and Marina Šekutor

Phys. Chem. Chem. Phys., 2023, 25, 11951 DOI:10.1039/D3CP00489A

Issue 16

First (e,e) coincidence measurements on solvated sodium benzoate in water using a magnetic bottle time-of-flight spectrometer

L. Huart, M. Fournier, R. Dupuy, R. Vacheresse, M. Mailhiot, D. Cubaynes, D. Céolin, M. A. Hervé du Penhoat, J. P. Renault, J.-M. Guigner, A. Kumar, B. Lutet-Toti, J. Bozek, I. Ismail, L. Journel, P. Lablanquie, F. Penent, C. Nicolas and J. Palaudoux

Phys. Chem. Chem. Phys., 2023, 25, 11085 DOI:10.1039/D2CP02982K

Multifaceted folding–unfolding landscape of the TrpZip2 β-hairpin and the role of external sub-piconewton mechanical tensions

Nayana Edavan Chathoth, Aparna G Nair and Padmesh Anjukandi

Phys. Chem. Chem. Phys., 2023, 25, 11093 DOI:10.1039/D2CP05770K

Issue 15

The role of solvents and concentrations in the properties of oxime bearing A2B corroles

Ana Clara B. Rodrigues, Susana M. M. Lopes, Carla Cunha, João Braz, Teresa M. V. D. Pinho e Melo, J. Sérgio Seixas de Melo and Marta Pineiro

Phys. Chem. Chem. Phys., 2023, 25, 10263 DOI:10.1039/D2CP05941J

Effects of aggregation on the structures and excited-state absorption for zinc phthalocyanine

Hongjuan Zhu, Danyang Zhang, Eryin Feng and Xiaowei Sheng

Phys. Chem. Chem. Phys., 2023, 25, 10278 DOI:10.1039/D2CP04372F

Issue 14

The structure of protic ionic liquids based on sulfuric acid, doped with excess of sulfuric acid or with water

Anne McGrogan, Emily L. Byrne, Robert Guiney, Thomas F. Headen, Tristan G. A. Youngs, Anna Chrobok, John D. Holbrey and Małgorzata Swadźba-Kwaśny

Phys. Chem. Chem. Phys., 2023, 25, 9785 DOI:10.1039/D2CP04292D

ESIPT in the pyrrol pyridine molecule: mechanism, timescale and yield revealed using dynamics simulations

Anthony Ferté, Axel Houssin, Nina Albouy, Isabella C. D. Merritt and Morgane Vacher

Phys. Chem. Chem. Phys., 2023, 25, 9761 DOI:10.1039/D3CP00026E

Issue 13

The contribution of inner electron excitation to the electronic stopping power of palladium for protons

Wen-Qi Jin, Fei Mao, Shi-Ming Li, Wen-Qi Zuo, Rui-Da Chen, Ge-Ge Xiong, Hong Mao, Feng Wang and Feng-Shou Zhang

Phys. Chem. Chem. Phys., 2023, 25, 9043 DOI:10.1039/D2CP05510D

Micro-Raman spectroscopic analysis of liquid–liquid phase separation

Suin Choi, So Yeon Chun, Kyungwon Kwak and Minhaeng Cho

Phys. Chem. Chem. Phys., 2023, 25, 9051 DOI:10.1039/D2CP05115J

Issue 12

A multiple-step screening protocol to identify norepinephrine and dopamine reuptake inhibitors for depression

Panpan Wang, Fengmei Yan, Jianghong Dong, Shengqiang Wang, Yu Shi, Mengdan Zhu, Yuting Zuo, Hui Ma, Ruirui Xue, Dingjie Zhai and Xiaoyu Song

Phys. Chem. Chem. Phys., 2023, 25, 8341 DOI:10.1039/D2CP05676C

Prediction of the structures and heats of formation of MO2, MO3, and M2O5 for M = V, Nb, Ta, Pa

Eddy Lontchi, Marcos M. Mason, Monica Vasiliu and David A. Dixon

Phys. Chem. Chem. Phys., 2023, 25, 8355 DOI:10.1039/D3CP00380A

An interplay between a hydrogen atmosphere and dislocation characteristics in BCC Fe from time-averaged molecular dynamics

C. Nowak and X. W. Zhou

Phys. Chem. Chem. Phys., 2023, 25, 8369 DOI:10.1039/D2CP05024B

Construction and application of carbon aerogels in microwave absorption

Yifan Guo, Junhua Su, Tongxin Bian, Jing Yan, Longkun Que, Hunan Jiang, Jinlong Xie, Ying Li, Yong Wang and Zuowan Zhou

Phys. Chem. Chem. Phys., 2023, 25, 8244 DOI:10.1039/D2CP05715H

Issue 11

Charge fluctuation drives anion rotation to enhance the conductivity of Na11M2PS12 (M = Si, Ge, Sn) superionic conductors

Liangyu Hu, Jitai Yang, Yu Zhai, Jing Yang and Hui Li

Phys. Chem. Chem. Phys., 2023, 25, 7634 DOI:10.1039/D3CP00364G

Role of phosphatidylserine in amyloid-beta oligomerization at asymmetric phospholipid bilayers

Jack Robinson, Nirod Kumar Sarangi and Tia E. Keyes

Phys. Chem. Chem. Phys., 2023, 25, 7648 DOI:10.1039/D2CP03344E

A theoretical study of M–M′ polar-covalent bonding in heterobimetallic multinuclear organometallic complexes of monovalent group 11 metal centres

Hassan Rabaâ, Dage Sundholm and Mohammad A. Omary

Phys. Chem. Chem. Phys., 2023, 25, 7642 DOI:10.1039/D2CP04774H

Issue 10

Synthesis of Pt3Zn1 and Pt1Zn1 intermetallic nanocatalysts for dehydrogenation of ethane

Zhuoran Gan, Zheng Lu, Muntaseer Bunian, Larissa B. Lagria, Christopher L. Marshall, R. Michael Banish, Sungsik Lee and Yu Lei

Phys. Chem. Chem. Phys., 2023, 25, 7144 DOI:10.1039/D2CP04173A

Issue 9

Unraveling the initial steps of the ignition chemistry of the hypergolic ionic liquid 1-ethyl-3-methylimidazolium cyanoborohydride ([EMIM][CBH]) with nitric acid (HNO3) exploiting chirped pulse triggered droplet merging

Souvick Biswas, Ivan Antonov, Kazuumi Fujioka, Grace L. Rizzo, Steven D. Chambreau, Stefan Schneider, Rui Sun and Ralf I. Kaiser

Phys. Chem. Chem. Phys., 2023, 25, 6602 DOI:10.1039/D2CP05943F

Issue 8

Entropic contributions to the stability of electrochemically adsorbed anion layers on Au(111): a microcalorimetric study

Marco Schönig and Rolf Schuster

Phys. Chem. Chem. Phys., 2023, 25, 5948 DOI:10.1039/D2CP04680F

Chirped pulse Fourier-transform microwave spectroscopy of alcohol and water tetramers

S. E. Dutton, E. M. Mastin and G. A. Blake

Phys. Chem. Chem. Phys., 2023, 25, 5960 DOI:10.1039/D2CP05022F

Effect of total charge on the electronic structure of thiolate-protected X@Ag12 superatoms (X = Ag, Au)

Katsunosuke Nakamura, Shun Ito, Kiichirou Koyasu and Tatsuya Tsukuda

Phys. Chem. Chem. Phys., 2023, 25, 5955 DOI:10.1039/D2CP05079J

Issue 7

1H chemical shift anisotropy: a high sensitivity solid-state NMR dynamics probe for surface studies?

Scott A. Southern, Da-Jiang Liu, Puranjan Chatterjee, Yuting Li and Frédéric A. Perras

Phys. Chem. Chem. Phys., 2023, 25, 5348 DOI:10.1039/D2CP04406D

Non-ergodic fragmentation upon collision-induced activation of cysteine–water cluster cations

Lukas Tiefenthaler, Paul Scheier, Ewa Erdmann, Néstor F. Aguirre, Sergio Díaz-Tendero, Thomas F. M. Luxford and Jaroslav Kočišek

Phys. Chem. Chem. Phys., 2023, 25, 5361 DOI:10.1039/D2CP04172C

Bio-SAXS of single-stranded DNA-binding proteins: radiation protection by the compatible solute ectoine

Dorothea C. Hallier, Glen J. Smales, Harald Seitz and Marc Benjamin Hahn

Phys. Chem. Chem. Phys., 2023, 25, 5372 DOI:10.1039/D2CP05053F

Transition metal oxide complexes as molecular catalysts for selective methane to methanol transformation: any prospects or time to retire?

Emily E. Claveau, Safaa Sader, Benjamin A. Jackson, Shahriar N. Khan and Evangelos Miliordos

Phys. Chem. Chem. Phys., 2023, 25, 5313 DOI:10.1039/D2CP05480A

Issue 6

Photo-ionization initiated differential ultrafast charge migration: impacts of molecular symmetries and tautomeric forms

Kalyani Chordiya, Victor Despré, Balázs Nagyillés, Felix Zeller, Zsolt Diveki, Alexander I. Kuleff and Mousumi Upadhyay Kahaly

Phys. Chem. Chem. Phys., 2023, 25, 4472 DOI:10.1039/D2CP02681C

Hydration-induced protomer switching in p-aminobenzoic acid studied by cold double ion trap infrared spectroscopy

Kyota Akasaka, Keisuke Hirata, Fuad Haddad, Otto Dopfer, Shun-ichi Ishiuchi and Masaaki Fujii

Phys. Chem. Chem. Phys., 2023, 25, 4481 DOI:10.1039/D2CP04497H

Detailed insights into the formation pathway of CdS and ZnS in solution: a multi-modal in situ characterisation approach

J. Ströh, T. Hess, L. Ohrt, H. Fritzsch, M. Etter, A.-C. Dippel, L. D. Nyamen and H. Terraschke

Phys. Chem. Chem. Phys., 2023, 25, 4489 DOI:10.1039/D2CP02707K

Issue 5

Mechanisms for enhancing interfacial phonon thermal transport by large-size nanostructures

Ershuai Yin, Qiang Li and Wenlei Lian

Phys. Chem. Chem. Phys., 2023, 25, 3629 DOI:10.1039/D2CP02887E

Recent advances in quantum theory on ro-vibrationally inelastic scattering

Dongzheng Yang, Hua Guo and Daiqian Xie

Phys. Chem. Chem. Phys., 2023, 25, 3577 DOI:10.1039/D2CP05069B

The anticancer peptide LL-III alters the physico-chemical properties of a model tumor membrane promoting lipid bilayer permeabilization

Marco Campanile, Rosario Oliva, Gerardino D’Errico, Pompea Del Vecchio and Luigi Petraccone

Phys. Chem. Chem. Phys., 2023, 25, 3639 DOI:10.1039/D2CP03528F

Issue 4

The influence of anisotropy on the microstructure and magnetic properties of dipolar nanoplatelet suspensions

Margaret Rosenberg and Sofia Kantorovich

Phys. Chem. Chem. Phys., 2023, 25, 2781 DOI:10.1039/D2CP03360G

Effects of oxygen pressure on the morphology and surface energetics of β-PbO2: insight from DFT calculations

Aroon Ananchuensook, Chatchawal Wongchoosuk, Jiraroj T-Thienprasert, Adisak Boonchun, Sirichok Jungthawan and Pakpoom Reunchan

Phys. Chem. Chem. Phys., 2023, 25, 2793 DOI:10.1039/D2CP04632F

Sputtering onto liquids: how does the liquid viscosity affect the formation of nanoparticles and metal films?

Anastasiya Sergievskaya, Rémi Absil, Adrien Chauvin, Kirill V. Yusenko, Jozef Veselý, Thomas Godfroid and Stephanos Konstantinidis

Phys. Chem. Chem. Phys., 2023, 25, 2803 DOI:10.1039/D2CP03038A

Issue 3

Structural, electronic phase transitions and thermal spin transport properties in 2D NbSe2 and NbS2: a first-principles study

Yuqi Liu, Yulin Feng, Lei Hu, Xuming Wu, Shuang Qiao and Guoying Gao

Phys. Chem. Chem. Phys., 2023, 25, 1632 DOI:10.1039/D2CP03417D

Self-assembled systems for artificial photosynthesis

Sebastiano Campagna, Francesco Nastasi, Giuseppina La Ganga, Scolastica Serroni, Antonio Santoro, Antonino Arrigo and Fausto Puntoriero

Phys. Chem. Chem. Phys., 2023, 25, 1504 DOI:10.1039/D2CP03655J

Extracting, quantifying, and comparing dynamical and biomechanical properties of living matter through single particle tracking

Shane Scott, Matthias Weiss, Christine Selhuber-Unkel, Younes F. Barooji, Adal Sabri, Janine T. Erler, Ralf Metzler and Lene B. Oddershede

Phys. Chem. Chem. Phys., 2023, 25, 1513 DOI:10.1039/D2CP01384C

A systematic study on immiscible binary systems undergoing thermal/photo reversible chemical reactions

Changhao Li, Jianfeng Li, Hongdong Zhang and Yuliang Yang

Phys. Chem. Chem. Phys., 2023, 25, 1642 DOI:10.1039/D2CP04526E

Issue 2

Mechanistical study on the formation of hydroxyacetone (CH3COCH2OH), methyl acetate (CH3COOCH3), and 3-hydroxypropanal (HCOCH2CH2OH) along with their enol tautomers (prop-1-ene-1,2-diol (CH3C(OH)CHOH), prop-2-ene-1,2-diol (CH2C(OH)CH2OH), 1-methoxyethen-1-ol (CH3OC(OH)CH2) and prop-1-ene-1,3-diol (HOCH2CHCHOH)) in interstellar ice analogs

Jia Wang, Joshua H. Marks, Andrew M. Turner, Anatoliy A. Nikolayev, Valeriy Azyazov, Alexander M. Mebel and Ralf I. Kaiser

Phys. Chem. Chem. Phys., 2023, 25, 936 DOI:10.1039/D2CP03543J

Selective adsorption of sulphur dioxide and hydrogen sulphide by metal–organic frameworks

S. Grubišić, R. Dahmani, I. Djordjević, M. Sentić and M. Hochlaf

Phys. Chem. Chem. Phys., 2023, 25, 954 DOI:10.1039/D2CP04295A

Spectroscopic mapping of the gold complex oligomers (dimer, trimer, tetramer, and pentamer) by excited-state coherent nuclear wavepacket motion in aqueous solutions

Munetaka Iwamura, Rina Urayama, Airi Fukui, Koichi Nozaki, Li Liu, Hikaru Kuramochi, Satoshi Takeuchi and Tahei Tahara

Phys. Chem. Chem. Phys., 2023, 25, 966 DOI:10.1039/D2CP04823J

Charge transport dynamics of a C6H4NH2CuBr2I/TiO2 heterojunction in aqueous solution under reverse bias

Pujia Cheng, Wenjing Lv, Zhili Shi, Kaidong Zhan, Yaqi Liu, Quinn Qiao and Fan Wu

Phys. Chem. Chem. Phys., 2023, 25, 932 DOI:10.1039/D2CP04552D

Issue 1

Does liquid–liquid phase separation impact ice nucleation in mixed polyethylene glycol and ammonium sulfate droplets?

Yao Yao, Peter A. Alpert, Andreas Zuend and Bingbing Wang

Phys. Chem. Chem. Phys., 2023, 25, 80 DOI:10.1039/D2CP04407B

Recent progress in solid-state NMR of spin-½ low-γ nuclei applied to inorganic materials

Mark E. Smith

Phys. Chem. Chem. Phys., 2023, 25, 26 DOI:10.1039/D2CP03663K

Organic acid formation in the gas-phase ozonolysis of α,β-unsaturated ketones

Niklas Illmann, Iulia Patroescu-Klotz and Peter Wiesen

Phys. Chem. Chem. Phys., 2023, 25, 106 DOI:10.1039/D2CP03210D

Topological phase transition and skyrmions in a Janus MnSbBiSe2Te2 monolayer

Zebin Wu, Yufei Xue, Zhong Shen and Changsheng Song

Phys. Chem. Chem. Phys., 2023, 25, 96 DOI:10.1039/D2CP03860A

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New Associate Editors, Lars Goerigk and Spiridoula Matsika

A promotional graphic for new P-C-C-P associate editors Lars Goerigk and Spiridoula Matsika

We are delighted to announce that Prof. Lars Goerigk (The University of Melbourne, Australia) and Prof. Spiridoula Matsika (Temple University, USA) have been appointed as Associate Editors for PCCP.

Lars Goerigk

Lars Goerigk is an Associate Professor in Theoretical and Computational Quantum Chemistry at The University of Melbourne. He obtained his PhD in the group of Prof. Stefan Grimme at The University of Münster, Germany in 2011. He then moved to Australia to work with Prof. Jeffrey Reimers at The University of Sydney and in 2014, he became an independent group leader at The University of Melbourne thanks to a Discovery Early Career Researcher Award (Australian Research Council).

Lars is a recipient of a 2019 Le Fèvre Medal (Australian Academy of Science), a 2020 Rennie Memorial Medal (Royal Australian Chemical Institute), and the 2022 Pople Medal (Asia-Pacific Association of Theoretical and Computational Chemists).

His work primarily focusses on Density Functional Theory (DFT) for electronic ground and excited states, including method development, the treatment of noncovalent interactions, and making the DFT ‘zoo’ more accessible to method users. His collaborations with experimentalists involve the design of molecular switches, fluorescent sensors, and other materials.

Read some of Lars’s recent work here:

The role of conformational heterogeneity in the excited state dynamics of linked diketopyrrolopyrrole dimers

Siobhan J. Bradley, Ming Chi, Jonathan M. White, Christopher R. Hall, Lars Goerigk, Trevor A. Smith and Kenneth P. Ghiggino

Phys. Chem. Chem. Phys., 2021, 23, 9357-9364, DOI:

The one-electron self-interaction error in 74 density functional approximations: a case study on hydrogenic mono- and dinuclear systems

Dale R. Lonsdale and Lars Goerigk, DOI:

Phys. Chem. Chem. Phys., 2020, 22, 15805-15830

Semi-empirical or non-empirical double-hybrid density functionals: which are more robust?

Nisha Mehta, Marcos Casanova-Páez and Lars Goerigk

Phys. Chem. Chem. Phys., 2018, 20, 23175-23194, DOI:

Spiridoula Matsika

Spiridoula Matsika is a Professor of Chemistry at Temple University. She received a B.Sc. in Chemistry from the National and Kapodistrian University of Athens, Greece in 1994, and a Ph.D. in Chemical Physics from The Ohio State University in 2000. After completing her Ph.D. she spent three years as a postdoctoral fellow at Johns Hopkins University. She joined Temple University in Philadelphia in 2003 where she has been since then.

Her research interests focus on the theoretical description of electronically excited states, nonadiabatic dynamics, and conical intersections in molecular systems. She is particularly interested in photophysics and photochemistry of molecular systems, and in electron driven processes.

Read some of Spiridoula’s recent work here:

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, 20701-20708, DOI:

Electron-induced origins of prebiotic building blocks of sugars: mechanism of self-reactions of a methanol anion dimer

Tolga N. V. Karsili, Mark A. Fennimorea and Spiridoula Matsika

Phys. Chem. Chem. Phys., 2018, 20, 12599-12607, DOI:

Mechanisms of H and CO loss from the uracil nucleobase following low energy electron irradiation

Mark A. Fennimore, Tolga N. V. Karsili and Spiridoula Matsika

Phys. Chem. Chem. Phys., 2017, 19, 17233-17241, DOI:

Lars and Spiridoula join the Editorial Board of PCCP as Associate Editors, working with the existing board members to help shape the future of PCCP. We welcome them to the Board, and they look forward to receiving your submissions.

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We are delighted to announce that the Physical Chemistry Chemical Physics (PCCP) themed issue Insightful Machine Learning for Physical Chemistry is now online and free to access until mid-December 2023.

We are delighted to announce that the Physical Chemistry Chemical Physics (PCCP) themed issue Insightful Machine Learning for Physical Chemistry is now online and free to access until mid-December 2023.

Machine learning has become an increasingly powerful tool for providing insights into applications such as the design of materials based on soft and hard matter and for improving the accuracy of ground- and excited-state simulations.

Guest Edited by Isaac Tamblyn, Pavlo O. Dral, Olexandr Isayev and Aurora Clark, this collection reviews contributions from various fields with a focus on design principles for new materials, learning many-body correlations, multi-scale physical chemistry, and uncovering phenomena for excited matter.

Read the full issue online
It includes:

Themed collection on Insightful Machine Learning for Physical Chemistry
Aurora E. Clark, Pavlo O. Dral, Isaac Tamblyn and Olexandr Isayev
Phys. Chem. Chem. Phys., 2023, 25, 22563-22564. DOI: 10.1039/D3CP90129G

Machine learning in computational chemistry: interplay between (non)linearity, basis sets, and dimensionality
Sergei Manzhos, Shunsaku Tsuda and Manabu Ihara
Phys. Chem. Chem. Phys., 2023, 25, 1546-1555. DOI: 10.1039/D2CP04155C

Transfer learning for chemically accurate interatomic neural network potentials
Viktor Zaverkin, David Holzmüller, Luca Bonfirraro and Johannes Kästner
Phys. Chem. Chem. Phys., 2023, 25, 5383-5396. DOI: 10.1039/D2CP05793J

The principal component analysis of the ring deformation in the nonadiabatic surface hopping dynamics
Yifei Zhu, Jiawei Peng, Xu Kang, Chao Xu and Zhenggang Lan
Phys. Chem. Chem. Phys., 2022, 24, 24362-24382. DOI: 10.1039/D2CP03323B

Solvent selection for polymers enabled by generalized chemical fingerprinting and machine learning
Joseph Kern, Shruti Venkatram, Manali Banerjee, Blair Brettmann and Rampi Ramprasad
Phys. Chem. Chem. Phys., 2022, 24, 26547-26555. DOI: 10.1039/D2CP03735A

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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ABS Trust: 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 scientists 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 5 years of award of PhD excluding career breaks. The same conditions apply to each bursary.

Applications are invited for both the 2023 Gordon Kirkbright Bursary and the 2023 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.

Applicants to complete the following online form by the deadline for completion is 30th November 2023

Visit the ABS Trust website for more details or contact with any questions

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Celebrating 25 years of PCCP

Physical Chemistry Chemical Physics (PCCP) is a journal for high quality research in physical chemistry, chemical physics and biophysical chemistry. As PCCP is co-owned by 19 chemistry, physical chemistry and physics societies from around the world, you can reach a wider readership when you publish in this journal. Each Owner Society is committed to delivering a trusted and valuable experience to the scientific community.

This year, we’re celebrating the 25th volume of PCCP. A lot has changed since our first issue – PCCP was launched by four international chemistry and physical chemistry societies, but over the years, another 15 learned societies joined this journal. In 2023, our community is now represented by an internationally renowned editorial board, comprising of 14 associate editors carefully selected by our 19 Owner Societies. With their support, we have published 45,000 articles from over 120 countries to date.

A quick look at the difference from 1999 to 2023:

“I was thrilled to be involved in the launch of PCCP and to be working in partnership with the four founding societies and their member communities. At launch, there was much excitement for PCCP to become the one umbrella journal for the publication of the best research in all fields within physical chemistry and chemical physics. From the very first issue, PCCP received amazing support from authors, reviewers and readers, and I am proud to have had a role in helping the community to establish this unique and multidisciplinary journal.”
Susan Weatherby, Launch Editor for PCCP in 1999

What does the future hold?

PCCP has always been a home for work from across the breadth of physical chemistry, chemical physics and biophysical chemistry, in both experimental and theoretical fields. Based on our experience with computational and quantum chemistry, PCCP now warmly welcomes research in the areas of quantum computing, machine learning, data science and artificial intelligence.

You can now read and publish tutorial reviews in PCCP. Learn about the first PCCP tutorial review, written by 2023 Tilden Prize winner Julie MacPherson and colleagues. If you have a great idea for a tutorial review, please visit our homepage for further information.

We have recently published some exceptional themed collections, and we have open calls for new themed collections on topics from “Molecular dynamics in the gas phase” through to “Physical chemistry of the energy transition”.

In 2024, we invite you to join us for the PCCP 25th anniversary symposium in Amsterdam on 1–2 May. The programme features internationally renowned speakers from our editorial and advisory boards, as well as the PCCP Owner Societies. It will be a chance for you to network with the community, be part of some exciting discussions, and celebrate 25 years of PCCP.

Discover more about PCCP in our video and explore our latest issue.

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The 2023 PCCP Emerging Investigator Lectureship is awarded to Prof. Li-Chiang Lin!

The 2023 PCCP Emerging Investigator Lectureship is awarded to Prof. Li-Chiang Lin!

The 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 careers.


In 2022, nominations were open to all and were made by leading researchers from around the world. After careful deliberation, Prof. Li-Chiang Lin (National Taiwan University) was selected as the 2023 recipient by the PCCP Editorial Board. In addition, a number of the outstanding shortlisted nominees will be invited to contribute to an Emerging Investigators themed collection, which will be published in 2023.


Li-Chiang Lin was born in Taiwan. He received his Ph.D. degree in Chemical Engineering from the University of California-Berkeley and conducted postdoctoral research at Massachusetts Institute of Technology in Materials Science and Engineering. Before he moved back to Taiwan, he was formerly an Assistant Professor at Delft University of Technology, followed by an appointment as an Assistant Professor and the inaugural holder of the Umit S. Ozkan Professorship at the Ohio State University (OSU). He is currently an Associate Professor in the Department of Chemical Engineering at National Taiwan University (NTU, 2021 – present). He also holds an Adjunct Associate Professor position in the William G. Lowrie Department of Chemical and Biomolecular Engineering at OSU. To date, he has published more than 100 peer-reviewed research articles.


Prof. Lin has received several awards, such as the 2022 Outstanding Research Award for Young Professors from the LCY Education Foundation, 2022 Young Scholar Award from the Taiwan Membrane Society, 2021 Yushan Young Scholar Award, I&EC Research 2021 Class of Influential Researchers – The Americas, 2021 AIChE Futures, 2020 Lumley Research Award from OSU, and the 2019 Triennial Award for Excellence in Publications from the International Adsorption Society. He has also received the highest teaching honour from OSU, the 2021 Alumni Award for Distinguished Teaching.


“Our group at National Taiwan University applies and develops computational methods to study nanoporous materials including, but are not limited to, zeolites and metal-organic frameworks for their potential in energy-related applications such as gas separation, storage, and liquid purification. By employing state-of-the-art molecular simulations, density functional theory calculations, and machine learning techniques, we seek to identify promising candidates as well as to shed light on the structure-property relationship for rational design of materials with an improved performance. We also work on the development of new methods for accelerated simulations with a better accuracy.”

For more information about the Lin Group, please visit


As part of the Lectureship Prof. Li-Chiang Lin will be awarded a travel bursary of £1000 to attend and present at a leading international event in 2023, where he will be presented his Lectureship award. Prof. Li-Chiang Lin has also been invited to contribute a Perspective article to PCCP.

Many congratulations to Prof. Li-Chiang Lin on behalf of the PCCP Editorial Board, Office and Ownership Societies.

Nominations for the 2024 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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New perspectives on molecular simulation of chemistry and physics in external electric fields PCCP themed collection now online and free to access

We are delighted to announce that the Physical Chemistry Chemical Physics (PCCP) themed collection New Perspectives on Molecular Simulation of Chemistry and Physics in External Electric Fields is now online and free to access until mid-May 2023.

The timely topic of external electric fields in molecular simulation, with a focus on the emergent theme of handling chemical reactions is expected to stimulate discussion and offer insights into external field manipulation of chemical reactions, including experimental studies into microscopic fundamentals.

Guest Edited by Niall English, Maria Gracheva, Peter Kusalik and Sason Shaik, this collection aims to bring together the progress made in this fast-moving field over the past 10 years, to provide an invaluable resource to anyone working in this area.

Read the full issue online
It includes:

New perspectives on molecular simulation of chemistry and physics in external electric fields
Peter G. Kusalik, Maria E. Gracheva, Sason Shaik and Niall J. English
Phys. Chem. Chem. Phys., 2022, 24, 28660-28661. DOI: 10.1039/D2CP90209E

Electromagnetic bioeffects: a multiscale molecular simulation perspective
Benjamin B. Noble, Nevena Todorova and Irene Yarovsky
Phys. Chem. Chem. Phys., 2022, 24, 6327-6348. DOI: 10.1039/D1CP05510K

Electrostatic effects in N-heterocyclic carbene catalysis: revealing the nature of catalysed decarboxylation
Zhipeng Pei, Qinyu Qiao,b Cunxi Gong,b Donghui Wei and Michelle L. Coote
Phys. Chem. Chem. Phys., 2021, 23, 24627-24633. DOI: 10.1039/D1CP04444C

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, 24,1974-1981. DOI: 10.1039/D1CP03978D

Electric fields and potentials in condensed phases
Shawn M. Kathmann
Phys. Chem. Chem. Phys., 2021, 23, 23836-23849. DOI: 10.1039/D1CP03571A

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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Welcome Anouk Rijs, our new Editorial Board Chair

We are delighted to announce that Prof. Anouk Rijs (Vrije Universiteit Amsterdam, The Netherlands) has been appointed as the new Editorial Board Chair for PCCP. We would like to thank Prof. David Rueda (Imperial College London, UK), who is retiring as Chair, for his outstanding work within the journal.

Professor Anouk Rijs is the chair of Analytics of Biomolecular Interactions of the Division of BioAnalytical Chemistry at the Vrije Universiteit Amsterdam (The Netherlands). She is an expert on IR action spectroscopy combined with mass spectrometry for structural characterization of biomolecules such as peptides and carbohydrates. Her work focuses predominantly on the understanding of the complex mechanism of amyloid-forming polypeptides related to pathogenic neurodegenerative diseases and functional amyloids by advancing mass spectrometry and spectroscopic methods.

Anouk served as Deputy Chair of the PCCP Editorial Board from 2016 – 2022 and so brings a wealth of experience and ideas to her new position as Editorial Board Chair.

“I am excited and honoured to be chair of the editorial board at this special time, as we have this year the 25th volume of PCCP, and in 2024 we celebrate 25 years of PCCP. I am looking forward to the special activities we have planned for this, of course in the style of PCCP, to promote the exciting science that authors send to us!  Keep an eye out also for the publication of our new article types such as the Tutorial Review!” – Anouk Rijs

Read some of Anouk’s latest Open Access publications in PCCP:

Polycyclic aromatic hydrocarbon growth in a benzene discharge explored by IR-UV action spectroscopy

Alexander K. Lemmens, Daniël B. Rap, Sandra Brünken, Wybren Jan Buma and Anouk M. Rijs

Far-IR and UV spectral signatures of controlled complexation and microhydration of the polycyclic aromatic hydrocarbon acenaphthene

Alexander K. Lemmens, Sébastien Gruet, Amanda L. Steber, Jens Antony, Stefan Grimme, Melanie Schnell and Anouk M. Rijs

Probing the formation of isolated cyclo-FF peptide clusters by far-infrared action spectroscopy

Sjors Bakels, Iuliia Stroganova and Anouk M. Rijs


In addition to welcoming our new Editorial Board Chair, we would also like to welcome the new Editorial Board Deputy Chair, Prof. Henry (Fritz) Schaefer.

Professor Henry F. Schaefer III is currently Graham Perdue Professor of Chemistry and Director of the Center for Computational Quantum Chemistry at the University of Georgia, USA. His research involves the use of state-of-the-art computational hardware and theoretical methods to solve important problems in molecular quantum mechanics.

Fritz is also a familiar face to the PCCP community, having served on the Editorial Board as an Associate Editor from 2015 – 2022.

Please join us in welcoming Anouk as she leads the journal, as well as in thanking David for his dedication to PCCP.

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Meet the winners of the LatinXChem 2022 poster prizes sponsored by PCCP

On November 28th, 2022, the #LatinXChem22 conference took place, the third event organized by @LatinXChem. In this virtual forum, the community of Latin American chemists located all around the world shared and discussed their research results and advances via Twitter.

950 posters were presented in Spanish, Portuguese, or English in eight different categories! In this blog, we are delighted to announce the winners in #LXChemPhys categories sponsored by PCCP and in #LXChemComp sponsored by PCCP and Digital Discovery.

Congratulations to all the poster prize winners and to everyone who took part! All the poster contributions were fantastic!



#LXChemComp gathered scientists working in many different areas of computational chemistry. This year, five different sub-categories were evaluated: Simulations (Dynamics, Montecarlo, quantum  dynamics, etc), Methods (software developments), Computational chemistry, Excited states and Machine learning

Best poster prize: Planar tetracoordinate oxygen atoms

Gabriela Castillo-Toraya


Gabriela is a Ph.D. student in the Applied Physics Department at Centro de Investigacion y de Estudios Avanzados located in Merida, Yucatán, Mexico. She graduated with honours from the Universidad Autónoma de Yucatán with a Bachelor of Engineering Physics, and in 2020, she earned a Master of Science in physical chemistry from Cinvestav Mérida under the supervision of Prof. Gabriel Merino. Currently, she continues working with Prof. Merino and she is part of the Theoretical and Computational Chemistry group that he leads. Her main research interest is the prediction of new chemical entities, especially the prediction of molecules with planar tetracoordinate atoms.

Best poster prize: Estructura y dinámica dependientes del espín: cúmulos de oxígeno molecular

Laura Beatriz Castro Gómez


Laura Beatriz was born in Mexico in 1998. She is currently studying a MSc at the Autonomous University of the State of Morelos (UAEM), Mexico, under the guidance of Ramón Hernández Lamoneda (CIQ-UAEM). She received her bachelor’s degree in Molecular Design and Nanochemisty (UAEM) in 2021. She attended high school at the School of Laboratory Technicians. During that time, she participated three times in the National Chemistry Olympiad in Mexico, obtaining one gold and two bronze medals. Since 2016 she has been participating as an instructor in the Chemistry Olympiads. Her main research interest is the theoretical study of molecular oxygen clusters. In particular, she focuses on calculating the intermolecular potential energy using a pairwise interaction, considering contributions from the three interaction potentials of the dimer.

 Second-Best poster prize: Energy Transfer in Light-harvesting macromolecules

Valeria Bonilla González


Valeria was born in Bogotá (Colombia) in 1998. She went to a Spanish international school in Bogotá (Centro Cultural y Educativo Español Reyes Católicos), where she discovered her passion for chemistry and earned a scholarship for her undergraduate studies in chemistry at Universidad Nacional de Colombia. During this time, she was introduced to the computational chemistry world by Dr. Johan F. Galindo, studying energy transfer processes in light-harvesting dendrimers. She also worked as a chemistry tutor for the university, and as a personal high school teacher, where she developed a particular fondness for teaching.

Honourable mention: Reactivity of a model of B3P3-Doped Nanographene with up to three CO2 molecules

Maxime Ferrer


Maxime has always been interested and motivated by understanding the world surrounding him. Science seems then the perfect field to explore. After obtaining a degree in general chemistry in Toulouse (France), he decided to explore the world of computational chemistry. During his master’s in Madrid, he developed a certain interest for non-covalent interactions. Those interactions, generally weak, but fundamental to explain a lot of chemical and biological processes, are complex. They really piqued his curiosity, and so, he started a Ph.D. in the Instituto de Química Médica (CSIC) with Pr. Ibon Alkorta. Nowadays, Maxime’s research is mainly based on the study of Frustrated Lewis Pairs and their ability to capture carbon dioxide molecules.


#LXChemPhys received contributions from physical chemiststs working in: Structure, Reactivity, and Mechanism, Kinetics, Photophysics and Photochemistry, Optical spectroscopies, and Microscopies, Femtochemistry, Surface Chemistry, Electrochemistry and Catalysis.


Best poster prize: X-Ray & UV Photoinduced Fragmentation of Prebiotic Molecules in Interstellar Clouds: Ethanolamine

Jhoan Londoño-Restrepo


Jhoan was born in Medellín, Colombia. From a very early age, he remembers being fascinated and curious about astronomy and the origin of life. While in high school, he joined a study group at the University of Antioquia. He then decided to study astronomy at the same university and while attending the lectures planned, he had the opportunity to hear about astrochemistry, the science that studies matter and its transformations in the universe. He joined Dr Heidy-Quitian and her group on experimental astrochemistry a year ago where he is currently working as a BSc student.

Best poster prize: Evaluation of dyes diffusion of different charges in TiO2 mesoporous thin films


Iskra Zambrano


  Iskra was born in Quininde, Ecuador. She graduated in Physics from Yachay Tech University. During her undergraduate studies, her thesis work focused on the area of molecular spintronics, specifically on the study of DNA polarization by electron transfer. She is currently doing a Ph.D. with a scholarship at National University of San Martín (UNSAM), in Argentina. Her doctoral research is focused on understanding the transport, partitioning and chemical reactivity processes in confined environments of mesoporous nanosystems, combining theoretical, modeling and experimental tools. This research is carried out at the Institute of Nanosystems (INS) of UNSAM and the Institute of Physical Chemistry of Materials, Environment and Energy (INQUIMAE) of the Buenos Aires University (UBA).

 Second-Best poster prize: Dispersibility study of GO-bio carbon obtained from the thermal decomposition of Phragmites australis

Raul Pareja-Rodriguez


Raul graduated in Chemistry (2016) from the Central University of Las Villas, Santa Clara, Cuba. Since graduating, he taught different subjects in the discipline of Physical Chemistry until he started his Master of Science in Physical Chemistry at Cinvestav-Unidad Mérida. During this master’s, he worked on the study of obtaining graphene oxide-type carbonaceous materials from the thermal decomposition of biomass and graduated in 2020. He is currently a Ph.D candidate in Physical Chemistry at Cinvestav, investigating carbonaceous materials obtained from the thermal decomposition of biomass with energy and environmental applications.

Honourable mention: Theoretically designed lead-free halide double perovskites: effective mass calculations

Jean Castillo


Jean Castillo has a bachelor’s degree in Nanotechnology from the Centro de Nanociencias y Nanotecnología (CNyN) of the Universidad Nacional Autónoma de México (UNAM) and a master’s in Materials Science and Engineering from the famaLab of the Universidad Autónoma Metropolitana-Unidad Azcapotzalco (UAM-A). He is currently working on the theoretical design of lead-free halide double perovskites for high-efficiency photovoltaic applications using DFT calculations

  Honourable mention: Production of Pickering particles from Microcrystalline Cellulose for stabilization of water-in-water emulsions

Bernardo M. Régnier


Bernardo was born in Curitiba, Brazil in 1999. He completed his degree in chemistry in 2022 at the Federal University of Paraná (UFPR), where he worked in the Biopolymers and Colloids group (BIOPOL) and catalysis and kinetics group (GCC). His research focused on cellulose nanoparticles, using different functionalizations, aiming at applications in stabilization of water-in-water emulsions and degradation of pesticides and chemical weapons based on organophosphates. He is currently preparing to enter his master’s degree program in the field of physical chemistry.


PCCP is a high-impact, international journal publishing cutting-edge original work in physical chemistry, chemical physics, and biophysical chemistry. For more information and to keep up to date with latest journal news, follow our blogTwitternewsletter and e-TOC alerts.


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