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| 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 |
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| 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 |
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| 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 |
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| 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 |
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| 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 |
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| 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 |
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| 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 |
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| 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 |
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| 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 |
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| 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 |
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| 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 |
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| 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 |
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| 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 |
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| 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 |
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| 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 |
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| 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 |
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| 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 |
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| 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 |
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| 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 |
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| 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 |
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| 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 |
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| 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 |
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| 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 |
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| 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 |
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| 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 |
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| 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 |
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| 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 |
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| 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 |
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| 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 |
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| 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 |
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| 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 |
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| 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 |
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| 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 |
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| 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 |
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| 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 |
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| 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 |
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| 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 |
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| 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 |
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| 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 |
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| 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 |
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| 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 |
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| 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 |
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| 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 |
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| 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 |
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| 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 |
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| 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 |
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| 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 |
