Daphne Houston – PCCP Blog

Author Archive

PCCP Cover Gallery 2024

15 Dec 2024

Issue 48

Porous organic cages as inhibitors of Aβ₄₂ peptide aggregation: a simulation study

Daohui Zhao, Yu Zhou, Fen Xing, Hangxing Wang and Jian Zhou

Phys. Chem. Chem. Phys., 2024, 26, 29696 DOI:10.1039/D4CP03549F

Formation of complex organics by covalent and non-covalent interactions of the sequential reactions of 1–4 acrylonitrile molecules with the benzonitrile radical cation

Paige Sutton, John Saunier, Kyle A. Mason, Adam C. Pearcy, Ka Un Lao and M. Samy El-Shall

Phys. Chem. Chem. Phys., 2024, 26, 29708 DOI:10.1039/D4CP03594A

Issue 47

A layered metastructure for privacy protection based on the Brewster angle

Hao-Ran Xu, Bao-Fei Wan and Hai-Feng Zhang

Phys. Chem. Chem. Phys., 2024, 26, 29263 DOI:10.1039/D4CP02842B

Issue 46

Electrofluorochromism based on the valence change of europium complexes in electrochemical devices with Prussian blue as the counter electrode

Ryoto Yabuta, Norihisa Kobayashi and Kazuki Nakamura

Phys. Chem. Chem. Phys., 2024, 26, 28800 DOI:10.1039/D4CP03155E

Translational diffusion, molecular brightness, and energy transfer analysis of mEGFP-linker-mScarlet–I crowding biosensor using fluorescence correlation spectroscopy

Sarah A. Mersch, Clint McCue, Alexandros Aristidou, Erin D. Sheets, Arnold J. Boersma and Ahmed A. Heikal

Phys. Chem. Chem. Phys., 2024, 26, 28808 DOI:10.1039/D4CP03850A

Issue 45

On the ground and excited electronic states of LaCO and AcCO

Isuru R. Ariyarathna

Phys. Chem. Chem. Phys., 2024, 26, 28337 DOI:10.1039/D4CP03132F

Support effects on conical intersections of Jahn–Teller fluxional metal clusters on the sub-nanoscale

Katarzyna M. Krupka and María Pilar de Lara-Castells

Phys. Chem. Chem. Phys., 2024, 26, 28349 DOI:10.1039/D4CP03271C

Issue 44

Theoretical terahertz spectroscopy of free radical solutes in solution: an EPR spin probe in water

Bikramjit Sharma, Philipp Schienbein, Harald Forbert and Dominik Marx

Phys. Chem. Chem. Phys., 2024, 26, 27879 DOI:10.1039/D4CP02070G

Impact of magnetic and electric fields on the free energy to form a calcium carbonate ion-pair

Ke Yuan, Nikhil Rampal, Xuewei Du, Fangjun Shu, Yanxing Wang, Huiyao Wang, Andrew G. Stack, Paul Ben Ishai, Lawrence M. Anovitz and Pei Xu

Phys. Chem. Chem. Phys., 2024, 26, 27891 DOI:10.1039/D4CP02041C

Issue 43

Thickness dependence of wavenumbers and optical-activity selection rule of zone-center phonons in two-dimensional gallium sulfide metal monochalcogenide

R. Longuinhos, Dattatray J. Late, B. C. Viana, R. S. Alencar, M. Terrones, A. G. Souza Filho, A. Jorio and J. Ribeiro-Soares

Phys. Chem. Chem. Phys., 2024, 26, 27260 DOI:10.1039/D4CP02695K

Urocanic acid as a novel scaffold for next-gen nature-inspired sunscreens: I. electronic laser spectroscopy under isolated conditions

Jiayun Fan, Alexander K. Lemmens, Hans Sanders, Michiel Hilbers, Wim Roeterdink and Wybren Jan Buma

Phys. Chem. Chem. Phys., 2024, 26, 27270 DOI:10.1039/D4CP02087A

Issue 42

Quantum chemical studies of the reaction mechanisms of enzymatic CO₂ conversion

Baoyan Liu, Beibei Lin, Hao Su and Xiang Sheng

Phys. Chem. Chem. Phys., 2024, 26, 26677 DOI:10.1039/D4CP03049D

Energetic silicones: synthesis and characterization of pentaoxadiazole-PDMS copolymers

Trevor A. Shear, Anthony J. Varni, Mao-Xi Zhang and H. Paul Martinez

Phys. Chem. Chem. Phys., 2024, 26, 26719 DOI:10.1039/D4CP01844C

Issue 41

UV wavelength-dependent photoionization quantum yields for the dark ¹nπ* state of aqueous thymidine

Piao Xu, Dongdong Wang, Duoduo Li, Jinyou Long, Song Zhang and Bing Zhang

Phys. Chem. Chem. Phys., 2024, 26, 26251 DOI:10.1039/D4CP02594F

The empty world – a view from the free volume concept and Eyring’s rate process theory

Tian Hao

Phys. Chem. Chem. Phys., 2024, 26, 26156 DOI:10.1039/D3CP04611G

Tuneable stimuli-responsive behaviour, spectroscopic signatures and redox properties of indolo[3,2-b]carbazole-based diradicals

Irene Badía-Domínguez, Deliang Wang, Rosie Nash, Víctor Hernández Jolín, David Collison, Muralidharan Shanmugam, Hongxiang Li, František Hartl and M. Carmen Ruiz Delgado

Phys. Chem. Chem. Phys., 2024, 26, 26238 DOI:10.1039/D4CP02729A

Issue 40

Automated exploration of the conformational degrees of freedom along reaction profiles – driving a FASTCAR

Oscar Gayraud, Bastien Courbière and Frédéric Guégan

Phys. Chem. Chem. Phys., 2024, 26, 25780 DOI:10.1039/D4CP01721H

Issue 39

First principles modeling of composites involving TiO₂ clusters supported on M₂C MXenes

Masoomeh Keyhanian, Néstor García-Romeral, Ángel Morales-García, Francesc Viñes and Francesc Illas

Phys. Chem. Chem. Phys., 2024, 26, 25319 DOI:10.1039/D4CP01757A

Metal substrate engineering to modulate CO₂ hydrogenation to methanol on inverse Zr₃O₆/CuPd catalysts

Bin Qin, XiaoYing Sun, Jianzhuo Lu, Zhen Zhao and Bo Li

Phys. Chem. Chem. Phys., 2024, 26, 25329 DOI:10.1039/D4CP00927D

Issue 38

Silver microplasma-engineered nanoassemblies on periodic nanostructures for SERS applications

Zhuo-Fu Wang, Kai-Chun Tsai, Wei-Hung Chiang and Ding-Zheng Lin

Phys. Chem. Chem. Phys., 2024, 26, 24791 DOI:10.1039/D4CP02723J

Issue 37

Effects of the chain length of nonaromatic epoxy resins on thermomechanical and optical properties: experiments, and ab initio and molecular dynamics simulations

Yoshiaki Kawagoe, Yuuki Kinugawa, Keigo Matsumoto, Masashi Ohno, Naoki Kishimoto, Takahiko Kawai and Tomonaga Okabe

Phys. Chem. Chem. Phys., 2024, 26, 24250 DOI:10.1039/D4CP02357A

Effect of hydrostatic pressure on the supramolecular assembly of surfactant-cyclodextrin inclusion complexes

Larissa dos Santos Silva Araújo and Leonardo Chiappisi

Phys. Chem. Chem. Phys., 2024, 26, 24246 DOI:10.1039/D4CP02043J

Issue 36

Theoretical analysis of the OH-initiated atmospheric oxidation reactions of imidazole

Thomas Golin Almeida, Carles Martí, Theo Kurtén, Judit Zádor and Sommer L. Johansen

Phys. Chem. Chem. Phys., 2024, 26, 23570 DOI:10.1039/D4CP02103G

Fluorescence and lasing of neutral nitrogen molecules inside femtosecond laser filaments in air: mechanism and applications

Haicheng Mei, Hongbing Jiang, Aurélien Houard, Vladimir Tikhonchuk, Eduardo Oliva, André Mysyrowicz, Qihuang Gong, Chengyin Wu and Yi Liu

Phys. Chem. Chem. Phys., 2024, 26, 23528 DOI:10.1039/D4CP01626B

Issue 35

Wavefunction theory and density functional theory analysis of ground and excited electronic states of TaB and WB

Isuru R. Ariyarathna

Phys. Chem. Chem. Phys., 2024, 26, 22858 DOI:10.1039/D4CP02202E

Proton-coupled electron transfer at a mis-metalated zinc site detected with protein charge ladders

Mayte Gonzalez, Matthew J. Guberman-Pfeffer, Jordan C. Koone, Chad M. Dashnaw, Travis J. Lato and Bryan F. Shaw

Phys. Chem. Chem. Phys., 2024, 26, 22870 DOI:10.1039/D4CP01989J

Issue 34

Tracking the reaction networks of acetaldehyde oxide and glyoxal oxide Criegee intermediates in the ozone-assisted oxidation reaction of crotonaldehyde

Alec C. DeCecco, Alan R. Conrad, Arden M. Floyd, Ahren W. Jasper, Nils Hansen, Philippe Dagaut, Nath-Eddy Moody and Denisia M. Popolan-Vaida

Phys. Chem. Chem. Phys., 2024, 26, 22319 DOI:10.1039/D4CP01942C

Issue 33

Metal–ligand bond in group-11 complexes and nanoclusters

Maryam Sabooni Asre Hazer, Sami Malola and Hannu Häkkinen

Phys. Chem. Chem. Phys., 2024, 26, 21954 DOI:10.1039/D4CP00848K

Coalescence of AuPd nanoalloys in implicit environments

Sofia Zinzani and Francesca Baletto

Phys. Chem. Chem. Phys., 2024, 26, 21965 DOI:10.1039/D4CP00916A

Issue 32

Exploring Cr and molten salt interfacial interactions for molten salt applications

Xiaoyang Liu, Yang Liu, Luke D. Gibson, Mingyuan Ge, Daniel Olds, Denis Leshchev, Jianming Bai, Anna M. Plonka, Phillip Halstenberg, Hui Zhong, Sanjit Ghose, Cheng-Hung Lin, Xiaoyin Zheng, Xianghui Xiao, Wah-Keat Lee, Sheng Dai, German D. Samolyuk, Vyacheslav S. Bryantsev, Anatoly I. Frenkel and Yu-chen Karen Chen-Wiegart

Phys. Chem. Chem. Phys., 2024, 26, 21342 DOI:10.1039/D4CP01122H

Enhanced photoelectric performance of Bi₂O₂Se/CuInP₂S₆ heterojunction via ferroelectric polarization in two-dimensional CuInP₂S₆

Di Wang, Qiong Wu, Kaihan Shan, Mengwei Han, Wenyu Jiang, Weiting Meng, Yanqing Zhang and Weiming Xiong

Phys. Chem. Chem. Phys., 2024, 26, 21357 DOI:10.1039/D4CP02367F

Issue 31

A first-principles alternative to empirical solvent parameters

Kasimir P. Gregory, Erica J. Wanless, Grant B. Webber, Vincent S. J. Craig and Alister J. Page

Phys. Chem. Chem. Phys., 2024, 26, 20750 DOI:10.1039/D4CP01975J

Issue 30

Theoretical search for characteristic atoms in supported gold nanoparticles: a large-scale DFT study

Shengzhou Li, Tsuyoshi Miyazaki and Ayako Nakata

Phys. Chem. Chem. Phys., 2024, 26, 20251 DOI:10.1039/D4CP01094A

Ultrafast dynamics of fluorene initiated by highly intense laser fields

Diksha Garg, Pragya Chopra, Jason W. L. Lee, Denis S. Tikhonov, Sonu Kumar, Oender Akcaalan, Felix Allum, Rebecca Boll, Alexander A. Butler, Benjamin Erk, Eva Gougoula, Sébastien P. Gruet, Lanhai He, David Heathcote, Ellen Jones, Mehdi M. Kazemi, Jan Lahl, Alexander K. Lemmens, Zhihao Liu, Donatella Loru, Sylvain Maclot, Robert Mason, James Merrick, Erland Müller, Terry Mullins, Christina C. Papadopoulou, Christopher Passow, Jasper Peschel, Marius Plach, Daniel Ramm, Patrick Robertson, Dimitrios Rompotis, Alcides Simao, Amanda L. Steber, Ayhan Tajalli, Atia Tul-Noor, Nidin Vadassery, Ivo S. Vinklárek, Simone Techert, Jochen Küpper, Anouk M. Rijs, Daniel Rolles, Mark Brouard, Sadia Bari, Per Eng-Johnsson, Claire Vallance, Michael Burt, Bastian Manschwetus and Melanie Schnell

Phys. Chem. Chem. Phys., 2024, 26, 20261 DOI:10.1039/D3CP05063G

Issue 29

Characterisation of magnetic atomic and molecular beamlines for the extraction of empirical scattering-matrices

Helen Chadwick

Phys. Chem. Chem. Phys., 2024, 26, 19630 DOI:10.1039/D4CP01785D

The electronic structure of diatomic nickel oxide

Nickolas A. Joyner, João Gabriel Farias Romeu, Brian Kent and David A. Dixon

Phys. Chem. Chem. Phys., 2024, 26, 19646 DOI:10.1039/D4CP01796J

Issue 28

Recent advances in organic molecule reactions on metal surfaces

Hong-Ying Gao

Phys. Chem. Chem. Phys., 2024, 26, 19052 DOI:10.1039/D3CP06148E

A systematic theoretical study of CO₂ hydrogenation towards methanol on Cu-based bimetallic catalysts: role of the CHO&CH₃OH descriptor in thermodynamic analysis

Huang Qin, Hai Zhang, Kunmin Wu, Xingzi Wang and Weidong Fan

Phys. Chem. Chem. Phys., 2024, 26, 19088 DOI:10.1039/D4CP01009D

Issue 27

Characterization of changes in the electronic structure of platinum sub-nanoclusters supported on graphene induced by oxygen adsorption

Hinoki Hirase, Kenji Iida and Jun-ya Hasegawa

Phys. Chem. Chem. Phys., 2024, 26, 18530 DOI:10.1039/D4CP00555D

The secondary structure of diatom silaffin peptide R5 determined by two-dimensional infrared spectroscopy

Asger Berg Thomassen, Thomas L. C. Jansen and Tobias Weidner

Phys. Chem. Chem. Phys., 2024, 26, 18538 DOI:10.1039/D4CP00970C

Laser-induced fragmentation of coronene cations

Sanjana Panchagnula, Jerry Kamer, Alessandra Candian, Helgi R. Hrodmarsson, Harold Linnartz, Jordy Bouwman and Alexander G. G. M. Tielens

Phys. Chem. Chem. Phys., 2024, 26, 18557 DOI:10.1039/D4CP01301H

Mechanisms of acid generation from ionic photoacid generators for extreme ultraviolet and electron beam lithography

Chengbin Fu, Kun Du, Jie Xue, Hanshen Xin, Jianhua Zhang and Haoyuan Li

Phys. Chem. Chem. Phys., 2024, 26, 18547 DOI:10.1039/D4CP01814A

Issue 26

Low-temperature redox activity and alcohol ammoxidation performance on Cu- and Ru-incorporated ceria catalysts

Chaoqi Chen, Satoru Ikemoto, Gen-ichi Yokota, Kimitaka Higuchi, Satoshi Muratsugu and Mizuki Tada

Phys. Chem. Chem. Phys., 2024, 26, 17979 DOI:10.1039/D4CP01432D

Photo-induced structural dynamics of o-nitrophenol by ultrafast electron diffraction

J. P. F. Nunes, M. Williams, J. Yang, T. J. A. Wolf, C. D. Rankine, R. Parrish, B. Moore, K. Wilkin, X. Shen, Ming-Fu Lin, K. Hegazy, R. Li, S. Weathersby, T. J. Martinez, X. J. Wang and M. Centurion

Phys. Chem. Chem. Phys., 2024, 26, 17991 DOI:10.1039/D3CP06253H

Issue 25

Microhydration of small protonated polyaromatic hydrocarbons: a first principles study

Muthuramalingam Prakash, K. Rudharachari Maiyelvaganan, N. Giri Lakshman, C. Gopalakrishnan and Majdi Hochlaf

Phys. Chem. Chem. Phys., 2024, 26, 17489 DOI:10.1039/D3CP06000D

Reduction of CO₂ in the presence of light via excited-state hydride transfer reaction in a NADPH-inspired derivative

Bojana D. Ostojić, Branislav Stanković, Dragana S. Đorđević and Peter Schwerdtfeger

Phys. Chem. Chem. Phys., 2024, 26, 17504 DOI:10.1039/D3CP05635J

Issue 24

Designing barrier-free metal/MoS₂ contacts through electrene insertion

Mohammad Rafiee Diznab, Adrian F. Rumson, Jesse Maassen and Erin R. Johnson

Phys. Chem. Chem. Phys., 2024, 26, 16947 DOI:10.1039/D3CP06112D

Thermodynamics of resonating-valence-bond states toward the understanding of quantum spin liquid phenomena

Florentino López-Urías, Alberto Rubio-Ponce, Emilio Muñoz-Sandoval and Francisco Sánchez-Ochoa

Phys. Chem. Chem. Phys., 2024, 26, 16955 DOI:10.1039/D4CP01008F

Discovery of superconductivity in technetium borides at moderate pressures

Xiangru Tao, Aiqin Yang, Yundi Quan, Biao Wan, Shuxiang Yang and Peng Zhang

Phys. Chem. Chem. Phys., 2024, 26, 16963 DOI:10.1039/D4CP00191E

Issue 23

The effect of a polymer capping agent on electrodeposited silver nanoparticles in a silver deposition-based electrochromic device

Shun Uji, Kazuki Nakamura and Norihisa Kobayashi

Phys. Chem. Chem. Phys., 2024, 26, 16466 DOI:10.1039/D3CP06281C

Entropy-ruled nonequilibrium charge transport in thiazolothiazole-based molecular crystals: a quantum chemical study

M. Pavalamuthu and K. Navamani

Phys. Chem. Chem. Phys., 2024, 26, 16488 DOI:10.1039/D3CP05739A

A diabatization method based upon integrating the diabatic potential gradient difference

Fengyi Li, Xiaoxi Liu, Haitao Ma and Wensheng Bian

Phys. Chem. Chem. Phys., 2024, 26, 16477 DOI:10.1039/D4CP00375F

Issue 22

First-principles mode-specific reaction dynamics

Gábor Czakó, Balázs Gruber, Dóra Papp, Viktor Tajti, Domonkos A. Tasi and Cangtao Yin

Phys. Chem. Chem. Phys., 2024, 26, 15818 DOI:10.1039/D4CP00417E

An integrated approach towards extracting structural characteristics of chlorosomes from a bchQ mutant of Chlorobaculum tepidum
Lolita Dsouza, Xinmeng Li, Vesna Erić, Annemarie Huijser, Thomas L. C. Jansen, Alfred R. Holzwarth, Francesco Buda, Donald A. Bryant, Salima Bahri, Karthick Babu Sai Sankar Gupta, G. J. Agur Sevink and Huub J. M. de GrootPhys. Chem. Chem. Phys., 2024, 26, 15856 DOI:10.1039/D4CP00221K

Ultrafast control of the LnF⁺/LnO⁺ ratio from Ln(hfac)₃
Jiangchao Chen, Xi Xing, Roberto Rey-de-Castro and Herschel RabitzPhys. Chem. Chem. Phys., 2024, 26, 15850 DOI:10.1039/D4CP00337C

Issue 21

Deconvolution of the X-ray absorption spectrum of trans-1,3-butadiene with resonant Auger spectroscopy

David M. P. Holland, Jiří Suchan, Jiří Janoš, Camila Bacellar, Ludmila Leroy, Thomas R. Barillot, Luca Longetti, Marcello Coreno, Monica de Simone, Cesare Grazioli, Majed Chergui, Eva Muchová and Rebecca A. Ingle

Phys. Chem. Chem. Phys., 2024, 26, 15130 DOI:10.1039/D4CP00053F

Metal–ring interactions in group 2 ansa-metallocenes: assessed with the local vibrational mode theory

Juliana J. Antonio and Elfi Kraka

Phys. Chem. Chem. Phys., 2024, 26, 15143 DOI:10.1039/D4CP00225C

In situ 3D X-ray imaging of water distribution in each layer of a membrane electrode assembly of a polymer electrolyte fuel cell

Hirosuke Matsui, Tomoro Ohta, Takahiro Nakamura, Tomoya Uruga and Mizuki Tada

Phys. Chem. Chem. Phys., 2024, 26, 15115 DOI:10.1039/D4CP00728J

Issue 20


Photodissociation of deuterated pyrrole–ammonia clusters: H-atom transfer or electron coupled proton transfer? Stefan Fuchs and Bernhard DickPhys. 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. EslamibidgoliPhys. 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 25^th 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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Size effects in the chemistry and physics of atomic and molecular clusters, nanoparticles and nanostructures collection in PCCP now online and free to access

21 Nov 2024

We are delighted to announce that the Physical Chemistry Chemical Physics (PCCP) themed issue Size effects in the chemistry and physics of atomic and molecular clusters, nanoparticles and nanostructures is now online and free to access until the end of February 2025.

This themed collection was organised on the occasion of the International Symposium on Small Particles and Inorganic Clusters – ISSPIC XXI that took place from 3^rd-8^th September 2023 in Berlin, Germany. The ISSPIC conference series is devoted to communicating the progress in experimental and theoretical studies of materials at the nano and sub-nano scale.

Guest Edited by André Fielicke, Sandra Lang, and Thorsten M. Bernhardt this collection focusses on a wide range of areas affecting the chemistry and physics of atomic and molecular clusters, nanoparticles and nanostructures.

Read the full issue online
It includes:

Editorial
Size effects in the chemistry and physics of atomic and molecular clusters, nanoparticles and nanostructures
André Fielicke, Sandra Lang, and Thorsten M. Bernhardt
Phys. Chem. Chem. Phys., 2024,. DOI: 10.1039/d4cp90160fI

Perspective
An experimental perspective on nanoparticle electrochemistry
Esperanza Sedano Varo, Rikke Egeberg Tankard, Julius Lucas Needham, Esteban Gioria, Filippo Romeggio, Chorkendorff, Christian Danvad Damsgaard and Jakob Kibsgaard
Phys. Chem. Chem. Phys., 2024, 26, 17456-17466. DOI: 10.1039/D4CP00889H

Communication
A chiral metal cluster triggers enantiospecific electronic transport
Omar Hernández-Montes, Ignacio L. Garzón and J. Eduardo Barrios-Vargas
Phys. Chem. Chem. Phys., 2024, 26, 11277-11282. DOI: 10.1039/D3CP04581A

Paper
Cluster size dependent coordination of formate to free manganese oxide clusters
Sandra M. Lang, Thorsten M. Bernhardt, Joost M. Bakker, Robert N. Barnettc and Uzi Landman
Phys. Chem. Chem. Phys., 2023, 25, 32166–32172. DOI: 10.1039/D3CP04035F

Paper
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, 12928–12938. DOI: 10.1039/D4CP00296B

Paper
Microhydration of small protonated polyaromatic hydrocarbons: a first principles study
Muthuramalingam Prakash, K. Rudharachari Maiyelvaganan, N. Giri Lakshman, C. Gopalakrishnan and Majdi Hochlaf
Phys. Chem. Chem. Phys., 2024, 26, 17489-17503. DOI: 10.1039/D3CP06000D

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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Fundamental Basis of Mechanochemical Reactivity is now online and free to access until the end of January 2025

08 Nov 2024

We are delighted to announce that the Physical Chemistry Chemical Physics (PCCP) themed issue Fundamental Basis of Mechanochemical Reactivity is now online and free to access until the end of January 2025.

There is a growing need to understand how mechanical energy drives physico-chemical transformations in individual molecules as well as in complex materials, which requires a non-traditional way of thinking about chemical reactivity.

Guest Edited by Adam A.L. Michalchuk (University of Birmingham) and Francesco Delogu (University of Cagliari), this collection aims to highlight original achievements or historical perspectives which provide or discuss developments in understanding fundamental aspects of mechanically driven reactivity of individual molecules and solids.

Read the full issue online
It includes:

Editorial
Fundamental basis of mechanochemical reactivity
Adam A. L. Michalchuk and Francesco Delogu
Phys. Chem. Chem. Phys., 2024, 26, 27245-27247. DOI: 10.1039/D4CP90153C

Review
Wandering through quantum-mechanochemistry: from concepts to reactivity and switches
Mercedes Alonso, Tom Bettens, Jochen Eeckhoudt, Paul Geerlings and Frank De Proft
Phys. Chem. Chem. Phys., 2024, 26, 21-35. DOI: 10.1039/D3CP04907H

Communication
Elucidating mechanochemical reactivity of a ternary halogen-bonded cocrystal system by computational and calorimetric studies
Lavanya Kumar, Sibananda G. Dash, Katarina Leko, Damian Trzybiński, Nikola Bregović, Dominik Cinčić and Mihails Arhangelskis
Phys. Chem. Chem. Phys., 2023, 25, 28576-28580. DOI: 10.1039/D3CP04358D

Paper
Kinetics of the mechanically induced ibuprofen–nicotinamide co-crystal formation by in situ X-ray diffraction
Lucia Casali, Maria Carta, Adam A. L. Michalchuk, Francesco Delogu and Franziska Emmerling
Phys. Chem. Chem. Phys., 2024, 26, 22041-22048. DOI: 10.1039/D4CP01457J

Paper
In situ monitoring of mechanochemical MOF formation by NMR relaxation time correlation
Madeleine E. Leger, Jiangfeng Guo, Bryce MacMillan, Hatem M. Titi, Tomislav Friščić, Bruce Balcom and Barry A. Blight
Phys. Chem. Chem. Phys., 2024, 26, 543-550. DOI: 10.1039/D3CP05555H

Paper
Comparison of mechanochemical methods in the synthesis of binaphthol–benzoquinone based cocrystals
Siddarth Nagapudi and Karthik Nagapudi
Phys. Chem. Chem. Phys., 2024, 26, 12545-12551. DOI: 10.1039/D3CP04713J

Paper
Exploring the role of solvent polarity in mechanochemical Knoevenagel condensation: in situ investigation and isolation of reaction intermediates
Kerstin Scheurrell, Inês C. B. Martins, Claire Murray and Franziska Emmerling
Phys. Chem. Chem. Phys., 2023, 25, 23637-23644. DOI: 10.1039/D3CP02883F

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

More mechanochemistry

Has this themed collection sparked your interest in mechanochemistry? Discover our companion journal RSC Mechanochemistry, the first to focus entirely on the study of mechanical forces in chemistry and the central role of mechanochemistry in many other disciplines.

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PCCP Themed collection: Molecular Dynamics in the Gas Phase

28 Aug 2024

This themed collection aims to highlight recent experimental and theoretical advances to unravel the connection between the initial energy transfer in interactions between isolated molecules or clusters and photons, electrons, or heavy particles (ions, atoms, molecules), and the related molecular dynamics on timescales spanning more than twenty orders of magnitude – from attoseconds to minutes and beyond. This knowledge is important for fundamental atomic and molecular physics, chemical physics and physical chemistry, and for a broad range of applications in e.g. astrophysics and -chemistry, atmospheric science, and radiation damage on the nanoscale.

Guest Edited by Professor Henning Zettergren and Dr Alicja Domaracka, this collection reviews the recent experimental and theoretical achievements that aim to understand dynamics of molecules.

Read the full issue online
It includes:

Editorial
Molecular dynamics in the gas phase
Henning Zettergren and Alicja Domaracka
Phys. Chem. Chem. Phys., 2024, 26, 18529-18529. DOI: 10.1039/D4CP90102A

Paper
Bond breaking and making in mixed clusters of fullerene and coronene molecules induced by keV-ion impact
Naemi Florin, Alicja Domaracka, Patrick Rousseau, Michael Gatchell and Henning Zettergren
Phys. Chem. Chem. Phys., 2024, 26, 20340-20347. DOI: 10.1039/D4CP01147C

Paper
Gas-phase formation of glycolonitrile in the interstellar medium
Luis Guerrero-Méndez, Anxo Lema-Saavedra, Elena Jiménez, Antonio Fernández-Ramos and Emilio Martínez-Núñez
Phys. Chem. Chem. Phys., 2023, 25, 20988-20996. DOI: 10.1039/ D3CP02379F

Paper
Mapping the electronic transitions of protonation sites in peptides using soft X-ray action spectroscopy
Juliette Leroux and Sadia Bari et al
Phys. Chem. Chem. Phys., 2023, 25, 25603-25618. DOI: 10.1039/ D3CP02524A

Paper
Ultrafast dynamics of fluorene initiated by highly intense laser fields
Melanie Schnell et al
Phys. Chem. Chem. Phys., 2024, 26, 20261-20272. DOI: 10.1039/D3CP05063G

Paper
Benchmarking non-adiabatic quantum dynamics using the molecular Tully models
Sandra Gómez, Eryn Spinlove and Graham Worth
Phys. Chem. Chem. Phys., 2024, 26, 1829-1844. DOI: 10.1039/ D3CP03964A

Paper
Ionic fragmentation products of benzonitrile as important intermediates in the growth of polycyclic aromatic hydrocarbons
Daniël B. Rap, Johanna G. M. Schrauwen, Britta Redlich and Sandra Brünken
Phys. Chem. Chem. Phys., 2024, 26, 7296-7307. DOI: 10.1039/ D3CP05574D

Paper
The impact of non-adiabatic effects on reaction dynamics: a study based on the adiabatic and non-adiabatic potential energy surfaces of CaH₂⁺
Di He, Wentao Li, Quanjiang Li, Shenghui Chen, Li Wang, Yanli Liu and Meishan Wang
Phys. Chem. Chem. Phys., 2023, 25, 22744-22754. DOI: 10.1039/D3CP02416D

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We are delighted to announce that the Physical Chemistry Chemical Physics (PCCP) themed issue Bunsen-Tagung 2023: Physical Chemistry of the Energy Transition is now online and free to access until the end of October 2024

16 Jul 2024

We are delighted to announce that the Physical Chemistry Chemical Physics (PCCP) themed issue Bunsen-Tagung 2023: Physical Chemistry of the Energy Transition is now online and free to access until the end of October 2024.

This themed collection is devoted to the 122^nd Bunsen-Tagung meeting which took place on 5^th-7^th June 2023 in Berlin, Germany, in collaboration with the Deutsche Bunsen-Gesellschaft für Physikalische Chemie (DBG), one of the Owner Societies of PCCP.

Guest Edited by Timo Jacob (Ulm University), Swetlana Schauermann (Kiel University), Robert Schlögl (Fritz Haber Institute of the Max Planck Society), and Alec Wodtke (Georg-August University & Department of Dynamics at Surfaces, Max-Planck-Institute for Multidisciplinary Sciences), this collection contains recent research in physical chemistry on the meeting’s main topic of energy transformations.

Read the full issue online
It includes:

Editorial
Physical chemistry of the energy transition
Robert Schlögl, Alec M. Wodtke, Timo Jacob and Swetlana Schauermann
Phys. Chem. Chem. Phys., 2024, 26, 16929-16930. DOI: 10.1039/D4CP90089H

Perspective
Vibrational Energy Transfer in Collisions of Molecules with Metal Surfaces
Igor Rahinov, Alexander Kandratsenka, Tim Schäfer, Pranav Shirhatti, Kai Golibrzuchb and Alec M. Wodtke
Phys. Chem. Chem. Phys., 2024, 26, 15090-15114. DOI: 10.1039/D4CP00957F

Paper
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, 1630-1639. DOI: 10.1039/D3CP03831A

Paper
Machine learning-based correction for spin–orbit coupling effects in NMR chemical shift calculations
Julius B. Kleine Büning, Stefan Grimme and Markus Bursch
Phys. Chem. Chem. Phys., 2024, 26, 4870-4884. DOI: 10.1039/D3CP05556F

Paper
Colloidal 2D Mo1-xWxS2 Nanosheets: An atomic- to ensemble-level spectroscopic study
Markus Fröhlich, Marco Kögel, Jonas Hiller, Leo Kahlmeyer, Alfred J. Meixner, Marcus Scheele, Janik Meyer and Jannika Lauth
Phys. Chem. Chem. Phys., 2024, 26, 13271-13278. DOI: 10.1039/D4CP00530A

Paper
Unravelling the interfacial water structure at the photocatalyst strontium titanate by sum frequency generation spectroscopy
Martin Buessler, Shingo Maruyama, Moritz Zelenka, Hiroshi Onishi and Ellen H.G. Backus
Phys. Chem. Chem. Phys., 2023, 25, 31471-31480. DOI: 10.1039/D3CP03829G

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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PCCP Cover Gallery 2023

03 Jan 2024

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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We are delighted to announce that the Physical Chemistry Chemical Physics (PCCP) themed issue Benchmark Experiments for Numerical Quantum Chemistry is now online and free to access until the end of January 2024

03 Nov 2023

We are delighted to announce that the Physical Chemistry Chemical Physics (PCCP) themed issue Benchmark Experiments for Numerical Quantum Chemistry is now online and free to access until the end of January 2024.

Benchmarking is a core activity in the development of quantum chemical methods. This is something which is recognized across the different fields of application but the scope of benchmarking and the processes behind it are often times a matter of discussion.

Guest Edited by Ricardo Mata (University of Göttingen), Martin Suhm (University of Göttingen) and Anne Zehnacker (University of Paris – Saclay), this collection is dedicated to the different facets of experimental benchmarking activities and their consequences for quantum chemical predictions.

Read the full issue online
It includes:

Editorial
Benchmark experiments for numerical quantum chemistry
Ricardo A. Mata, Anne Zehnacker-Rentien and Martin A. Suhm
Phys. Chem. Chem. Phys., 2023, 25, 26415-26416. DOI: 10.1039/D3CP90186F

Perspective
Setting up the HyDRA blind challenge for the microhydration of organic molecules
Taija L. Fischer, Margarethe Bödecker, Anne Zehnacker-Rentien, Ricardo A. Mata and Martin A. Suhm
Phys. Chem. Chem. Phys., 2022, 24, 11442-11454. DOI: 10.1039/D2CP01119K

Review
On the vibrations of formic acid predicted from first principles
Anna Klára Kelemen and Sandra Luber
Phys. Chem. Chem. Phys., 2022, 24, 28109-28120. DOI: 10.1039/D2CP04417J

Paper
Reliable prediction of association (free) energies of supramolecular complexes with heavy main group elements – the HS13L benchmark set
Johannes Gorges, Stefan Grimme and Andreas Hansen
Phys. Chem. Chem. Phys., 2022, 24, 28831-28843. DOI: 10.1039/D2CP04049B

Paper
Accuracy of quantum chemistry structures of chiral tag complexes and the assignment of absolute configuration
Kevin Mayer, Channing West, Frank E. Marshall, Galen Sedo, Garry S. Grubbs, Luca Evangelisti and Brooks H. Pate
Phys. Chem. Chem. Phys., 2022, 24, 27705-27721. DOI: 10.1039/D2CP04060C

Paper
Cation-responsive cavity expansion of valinomycin revealed by cryogenic ion trap infrared spectroscopy
Keisuke Hirata, Eiko Sato, James M. Lisy, Shun-Ichi Ishiuchi and Masaaki Fujii
Phys. Chem. Chem. Phys., 2023, 25, 1075-1080. DOI: 10.1039/D2CP04570B

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

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

13 Sep 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:

Editorial
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

Perspective
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

Paper
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

Paper
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

Paper
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

12 Sep 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 abstrustuk@gmail.com with any questions

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We are delighted to announce that the Physical Chemistry Chemical Physics (PCCP) themed collection Computational Modelling as a Tool in Catalytic Science is now online and free to access until the end of October 2023

14 Aug 2023

We are delighted to announce that the Physical Chemistry Chemical Physics (PCCP) themed collection Computational Modelling as a Tool in Catalytic Science is now online and free to access until the end of October 2023.

Computational modelling techniques now play a vital role in catalytic science. Atomic and molecular level simulation is used widely and increasingly routinely in modelling structural and mechanistic properties, especially those of the active site. Computational catalysis embraces a wide range of techniques, which at the molecular level include both static and dynamical simulations based on interatomic potentials and quantum mechanical methods using both periodic and embedded cluster techniques. The field is advancing rapidly owing to developments in technique and the continuing growth in the capability of computer hardware; and importantly it is becoming increasingly predictive with modelling guiding rather than simply explaining experiment.

Guest Edited by Professor Richard Catlow (University College London and Cardiff University), Dr Matthew Quesne (Cardiff University), and Dr Arunabhiram Chutia (University of Lincoln), this collection provides a survey of the state-of-the-art in the field.

Read the full collection online
It includes:

Editorial
Computational modelling in catalytic science
C. Richard A. Catlow, Arunabhiram Chutia, and Matthew G. Quesne
Phys. Chem. Chem. Phys., 2023, Advance Article. DOI: 10.1039/D3CP90127K

Review
The application of QM/MM simulations in heterogeneous catalysis
Gabriel Adrian Bramley, Owain Tomos Beynon, Pavel Viktorovich Stishenko, and Andrew James Logsdail
Phys. Chem. Chem. Phys., 2023, 25, 6562-6585. DOI: 10.1039/D2CP04537K

Perspective
Multiscale QM/MM modelling of catalytic systems with ChemShell
Y. Lu, T. W. Keal, et al.
Phys. Chem. Chem. Phys., 2023, Advance Article. DOI: 10.1039/D3CP00648D

Paper
The catalytic hydrogenolysis of compounds derived from guaiacol on the Cu (111) surface: mechanisms from DFT studies
Destiny Konadu, Caroline R. Kwawu, Elliot S. Menkah, Richard Tia, Evans Adei, and Nora de Leeuw
Phys. Chem. Chem. Phys., 2023, 25, 6247-6252. DOI: 10.1039/D2CP04352A

Paper
Pt₃₈ as a promising ethanol catalyst: a first principles study
Vagner Alexandre Rigo and Francesca Baletto
Phys. Chem. Chem. Phys., 2023, 25, 4649-4655. DOI: 10.1039/D2CP04323H

Paper
Stereodynamics effects in grazing-incidence fast-molecule diffraction
M. del Cueto, A. S. Muzas, F. Martín, and C. Díaz
Phys. Chem. Chem. Phys., 2022, 24, 19541-19551. DOI: 10.1039/D2CP02109A

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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Size effects in the chemistry and physics of atomic and molecular clusters, nanoparticles and nanostructures collection in PCCP now online and free to access

Fundamental Basis of Mechanochemical Reactivity is now online and free to access until the end of January 2025

PCCP Themed collection: Molecular Dynamics in the Gas Phase

We are delighted to announce that the Physical Chemistry Chemical Physics (PCCP) themed issue Bunsen-Tagung 2023: Physical Chemistry of the Energy Transition is now online and free to access until the end of October 2024

PCCP Cover Gallery 2023

We are delighted to announce that the Physical Chemistry Chemical Physics (PCCP) themed issue Benchmark Experiments for Numerical Quantum Chemistry is now online and free to access until the end of January 2024

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.

ABS Trust: Gordon F. Kirkbright and Edward Steers Bursary Awards, 2023

We are delighted to announce that the Physical Chemistry Chemical Physics (PCCP) themed collection Computational Modelling as a Tool in Catalytic Science is now online and free to access until the end of October 2023

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