PCCP Cover Gallery 2024

 

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 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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