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| Variation of bending rigidity with material density: bilayer silica with nanoscale holes
Martin Tømterud, Sabrina D. Eder, Christin Büchner, Markus Heyde, Hans-Joachim Freund, Joseph R. Manson and Bodil Holst Phys. Chem. Chem. Phys., 2022, 24, 17941 DOI:10.1039/D2CP01960D |
Deep sea osmolytes in action: their effect on protein–ligand binding under high pressure stress
Armin Kamali, Nisrine Jahmidi-Azizi, Rosario Oliva and Roland Winter Phys. Chem. Chem. Phys., 2022, 24, 17966 DOI:10.1039/D2CP01769E |
Energetics and exchange of xenon and water in a prototypic cryptophane-A biosensor structure
Perttu Hilla and Juha Vaara Phys. Chem. Chem. Phys., 2022, 24, 17946 DOI:10.1039/D2CP01889F |
Photo-induced ligand substitution of Cr(CO)6 in 1-pentanol probed by time resolved X-ray absorption spectroscopy
Eric J. Mascarenhas, Mattis Fondell, Robby Büchner, Sebastian Eckert, Vinícius Vaz da Cruz and Alexander Föhlisch Phys. Chem. Chem. Phys., 2022, 24, 17979 DOI:10.1039/D1CP05834G |
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| All-electron many-body approach to resonant inelastic X-ray scattering
Christian Vorwerk, Francesco Sottile and Claudia Draxl Phys. Chem. Chem. Phys., 2022, 24, 17439 DOI:10.1039/D2CP00994C |
Photochemically triggered cheletropic formation of cyclopropenone (c-C3H2O) from carbon monoxide and electronically excited acetylene
Jia Wang, N. Fabian Kleimeier, Rebecca N. Johnson, Samer Gozem, Matthew J. Abplanalp, Andrew M. Turner, Joshua H. Marks and Ralf I. Kaiser Phys. Chem. Chem. Phys., 2022, 24, 17449 DOI:10.1039/D2CP01978G |
Impact of backbone linkage positions on the molecular aggregation behavior of polymer photovoltaic materials
Jinyue Zhu, Yanfang Liu, Shaohua Huang, Shuguang Wen, Xichang Bao, Mian Cai and Jingwen Li Phys. Chem. Chem. Phys., 2022, 24, 17462 DOI:10.1039/D2CP01060G |
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| Acidity scales of deep eutectic solvents based on IR and NMR
Fengyi Zhou, Ruifen Shi, Yingxiong Wang, Zhimin Xue, Baolong Zhang and Tiancheng Mu Phys. Chem. Chem. Phys., 2022, 24, 16973 DOI:10.1039/D2CP01816K |
Phot0, a plausible primeval pigment on Earth and rocky exoplanets
Juan García de la Concepción, Luis Cerdán, Pablo Marcos-Arenal, Mercedes Burillo-Villalobos, Nuria Fonseca-Bonilla, Rubén Lizcano-Vaquero, María-Ángeles López-Cayuela, José A. Caballero and Felipe Gómez Phys. Chem. Chem. Phys., 2022, 24, 16979 DOI:10.1039/D2CP01703B |
Reaction-driven selective CO2 hydrogenation to formic acid on Pd(111)
Hong Zhang, Xuelong Wang and Ping Liu Phys. Chem. Chem. Phys., 2022, 24, 16997 DOI:10.1039/D2CP01971J |
SANS characterization of time dependent, slow molecular exchange in an SDS micellar system
Tooba Shoaib, Jae-Min Ha, Youngkyu Han, Wei-Ren Chen and Changwoo Do Phys. Chem. Chem. Phys., 2022, 24, 16988 DOI:10.1039/D2CP00930G |
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| Molecular simulation of enhanced separation of humid air components using GO–PVA nanocomposite membranes under differential pressures
Yilin Liu, Jincai Su, Fei Duan, Xin Cui, Weichao Yan and Liwen Jin Phys. Chem. Chem. Phys., 2022, 24, 16442 DOI:10.1039/D2CP01411D |
Solvation in nitration of benzene and the valence electronic structure of the Wheland intermediate
Kaho Nakatani, Sho Teshigawara, Yuta Tanahashi, Kento Kasahara, Masahiro Higashi and Hirofumi Sato Phys. Chem. Chem. Phys., 2022, 24, 16453 DOI:10.1039/D2CP01699K |
SABRE enhancement with oscillating pulse sequences
Xiaoqing Li, Jacob R. Lindale, Shannon L. Eriksson and Warren S. Warren Phys. Chem. Chem. Phys., 2022, 24, 16462 DOI:10.1039/D2CP00899H |
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| Topological fine structure of smectic grain boundaries and tetratic disclination lines within three-dimensional smectic liquid crystals
Paul A. Monderkamp, René Wittmann, Michael te Vrugt, Axel Voigt, Raphael Wittkowski and Hartmut Löwen Phys. Chem. Chem. Phys., 2022, 24, 15691 DOI:10.1039/D2CP00060A |
B96: a complete core–shell structure with high symmetry
Linwei Sai, Xue Wu and Fengyu Li Phys. Chem. Chem. Phys., 2022, 24, 15687 DOI:10.1039/D2CP01865A |
Charge doping to flat AgF2 monolayers in a chemical capacitor setup
Daniel Jezierski, Adam Grzelak, Xiaoqiang Liu, Shishir Kumar Pandey, Maria N. Gastiasoro, José Lorenzana, Ji Feng and Wojciech Grochala Phys. Chem. Chem. Phys., 2022, 24, 15705 DOI:10.1039/D2CP00179A |
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| Computational vibrational spectroscopy of molecule–surface interactions: what is still difficult and what can be done about it
Sergei Manzhos and Manabu Ihara Phys. Chem. Chem. Phys., 2022, 24, 15158 DOI:10.1039/D2CP01389D |
Quantum spin Hall effect in tilted penta silicene and its isoelectronic substitutions
Lijin Zhan, Yimei Fang, Ruotong Zhang, Xiancong Lu, Tie-yu Lü, Xinrui Cao, Zizhong Zhu and Shunqing Wu Phys. Chem. Chem. Phys., 2022, 24, 15201 DOI:10.1039/D2CP01390H |
Chromone–methanol clusters in the electronic ground and lowest triplet state: a delicate interplay of non-covalent interactions
Pol Boden, Patrick H. Strebert, Marcel Meta, Fabian Dietrich, Christoph Riehn and Markus Gerhards Phys. Chem. Chem. Phys., 2022, 24, 15208 DOI:10.1039/D2CP01341J |
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| Size-dependent H and H2 formation by infrared multiple photon dissociation spectroscopy of hydrated vanadium cations, V+(H2O)n, n = 3–51
Jakob Heller, Ethan M. Cunningham, Jessica C. Hartmann, Christian van der Linde, Milan Ončák and Martin K. Beyer Phys. Chem. Chem. Phys., 2022, 24, 14699 DOI:10.1039/D2CP00833E |
Water on porous, nitrogen-containing layered carbon materials: the performance of computational model chemistries
Christopher Penschke, Robert Edler von Zander, Alkit Beqiraj, Anna Zehle, Nicolas Jahn, Rainer Neumann and Peter Saalfrank Phys. Chem. Chem. Phys., 2022, 24, 14709 DOI:10.1039/D2CP00657J |
Hydrogen bond redistribution effects in mixtures of protic ionic liquids sharing the same cation: non-ideal mixing with large negative mixing enthalpies
Benjamin Golub, Daniel Ondo, Viviane Overbeck, Ralf Ludwig and Dietmar Paschek Phys. Chem. Chem. Phys., 2022, 24, 14740 DOI:10.1039/D2CP01209J |
An optimal acquisition scheme for Q-band EPR distance measurements using Cu2+-based protein labels
Xiaowei Bogetti, Zikri Hasanbasri, Hannah R. Hunter and Sunil Saxena Phys. Chem. Chem. Phys., 2022, 24, 14727 DOI:10.1039/D2CP01032A |
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| pH dependent reactivity of boehmite surfaces from first principles molecular dynamics
William Smith, Maxime Pouvreau, Kevin Rosso and Aurora E. Clark Phys. Chem. Chem. Phys., 2022, 24, 14177 DOI:10.1039/D2CP00534D |
Designing 3d metal oxides: selecting optimal density functionals for strongly correlated materials
Ina Østrøm, Md. Anower Hossain, Patrick A. Burr, Judy N. Hart and Bram Hoex Phys. Chem. Chem. Phys., 2022, 24, 14119 DOI:10.1039/D2CP01303G |
Femtosecond dynamics of stepwise two-photon ionization in solutions as revealed by pump–repump–probe detection with a burst mode of photoexcitation
Hikaru Sotome, Masafumi Koga, Tomoya Sawada and Hiroshi Miyasaka Phys. Chem. Chem. Phys., 2022, 24, 14187 DOI:10.1039/D1CP03866D |
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| Photoionization of the aqueous phase: clusters, droplets and liquid jets
Ruth Signorell and Bernd Winter Phys. Chem. Chem. Phys., 2022, 24, 13438 DOI:10.1039/D2CP00164K |
π-Topology and ultrafast excited-state dynamics of remarkably photochemically stabilized pentacene derivatives with radical substituents
Nishiki Minami, Kohei Yoshida, Keijiro Maeguchi, Ken Kato, Akihiro Shimizu, Genta Kashima, Masazumi Fujiwara, Chiasa Uragami, Hideki Hashimoto and Yoshio Teki Phys. Chem. Chem. Phys., 2022, 24, 13514 DOI:10.1039/D2CP00683A |
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| Representing globally accurate reactive potential energy surfaces with complex topography by combining Gaussian process regression and neural networks
Zijiang Yang, Hanghang Chen and Maodu Chen Phys. Chem. Chem. Phys., 2022, 24, 12827 DOI:10.1039/D2CP00719C |
Understanding specific ion effects and the Hofmeister series
Kasimir P. Gregory, Gareth R. Elliott, Hayden Robertson, Anand Kumar, Erica J. Wanless, Grant B. Webber, Vincent S. J. Craig, Gunther G. Andersson and Alister J. Page Phys. Chem. Chem. Phys., 2022, 24, 12682 DOI:10.1039/D2CP00847E |
Interfacial thermal transport of graphene/β-Ga2O3 heterojunctions: a molecular dynamics study with a self-consistent interatomic potential
Shilin Dong, Bowen Yang, Qian Xin, Xin Lan, Xinyu Wang and Gongming Xin Phys. Chem. Chem. Phys., 2022, 24, 12837 DOI:10.1039/D1CP05749A |
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| Adsorption and exchange reactions of iodine molecules at the alumina surface: modelling alumina-iodine reaction mechanisms
Kelsea K. Miller, Armando de Rezende, Adelia J. A. Aquino, Daniel Tunega and Michelle L. Pantoya Phys. Chem. Chem. Phys., 2022, 24, 11501 DOI:10.1039/D1CP05924F |
Semi-empirical and linear-scaling DFT methods to characterize duplex DNA and G-quadruplexes in the presence of interacting small molecules
Iker Ortiz de Luzuriaga, Sawssen Elleuchi, Khaled Jarraya, Emilio Artacho, Xabier López and Adrià Gil Phys. Chem. Chem. Phys., 2022, 24, 11510 DOI:10.1039/D2CP00214K |
Triplet–triplet annihilation photon upconversion from diphenylhexatriene and ring-substituted derivatives in solution
Toshiko Mizokuro, Kenji Kamada and Yoriko Sonoda Phys. Chem. Chem. Phys., 2022, 24, 11520 DOI:10.1039/D1CP04784A |
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| Detection of remote proton–nitrogen correlations by 1H-detected 14N overtone solid-state NMR at fast MAS
Nghia Tuan Duong and Yusuke Nishiyama Phys. Chem. Chem. Phys., 2022, 24, 10717 DOI:10.1039/D2CP00155A |
Structure of water-in-salt and water-in-bisalt electrolytes
Miguel Angel González, Hiroshi Akiba, Oleg Borodin, Gabriel Julio Cuello, Louis Hennet, Shinji Kohara, Edward J. Maginn, Lucile Mangin-Thro, Osamu Yamamuro, Yong Zhang, David L. Price and Marie-Louise Saboungi Phys. Chem. Chem. Phys., 2022, 24, 10727 DOI:10.1039/D2CP00537A |
Excited state dynamics of protonated dopamine: hydration and conformation effects
Keisuke Hirata, Ken-Ichi Kasai, Koki Yoshizawa, Gilles Grégoire, Shun-Ichi Ishiuchi and Masaaki Fujii Phys. Chem. Chem. Phys., 2022, 24, 10737 DOI:10.1039/D2CP00543C |
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| Evaluation of interfacial misfit strain field of heterostructures using STEM nano secondary moiré method
Yao Zhao, Yang Yang, Huihui Wen, Chao Liu, Xianfu Huang and Zhanwei Liu Phys. Chem. Chem. Phys., 2022, 24, 9848 DOI:10.1039/D1CP05891F |
Probing the electronic and ionic transport in topologically distinct redox-active metal–organic frameworks in aqueous electrolytes
Cheng-Hui Shen, Yu-Hsiu Chen, Yi-Ching Wang, Tzu-En Chang, You-Liang Chen and Chung-Wei Kung Phys. Chem. Chem. Phys., 2022, 24, 9855 DOI:10.1039/D2CP00117A |
Post-doping induced morphology evolution boosts Mn2+ luminescence in the Cs2NaBiCl6:Mn2+ phosphor
Shuangqiang Fang, Ting Wang, Shuangshuang He, Tao Han, Mingsheng Cai, Bitao Liu, Vladimir I. Korepanov and Tianchun Lang Phys. Chem. Chem. Phys., 2022, 24, 9866 DOI:10.1039/D1CP05903C |
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| Surface electronic corrugation of a one-dimensional topological metal: Bi(114)
Stephan J. Schmutzler, Adrian Ruckhofer, Wolfgang E. Ernst and Anton Tamtögl Phys. Chem. Chem. Phys., 2022, 24, 9146 DOI:10.1039/D1CP05284E |
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| Simple and efficient visualization of aromaticity: bond currents calculated from NICS values
Eno Paenurk and Renana Gershoni-Poranne Phys. Chem. Chem. Phys., 2022, 24, 8631 DOI:10.1039/D1CP05757J |
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| Photoelectron circular dichroism in angle-resolved photoemission from liquid fenchone
Marvin N. Pohl, Sebastian Malerz, Florian Trinter, Chin Lee, Claudia Kolbeck, Iain Wilkinson, Stephan Thürmer, Daniel M. Neumark, Laurent Nahon, Ivan Powis, Gerard Meijer, Bernd Winter and Uwe Hergenhahn Phys. Chem. Chem. Phys., 2022, 24, 8081 DOI:10.1039/D1CP05748K |
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| Metal-nanocluster science and technology: my personal history and outlook
Yuichi Negishi Phys. Chem. Chem. Phys., 2022, 24, 7569 DOI:10.1039/D1CP05689A |
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| Formation of protonated water–hydrogen clusters in an ion trap mass spectrometer at room temperature
Dongbo Mi, Junqiang Xu, Yunpeng Zhang, Tenggao Zhu, Jiewen Ouyang, Xiaofeng Dong and Konstantin Chingin Phys. Chem. Chem. Phys., 2022, 24, 7180 DOI:10.1039/D1CP04516D |
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| Photoelectron elliptical dichroism spectroscopy of resonance-enhanced multiphoton ionization via the 3s, 3p and 3d Rydberg series in fenchone
Sandra Beauvarlet, Etienne Bloch, Debobrata Rajak, Dominique Descamps, Baptiste Fabre, Stéphane Petit, Bernard Pons, Yann Mairesse and Valérie Blanchet Phys. Chem. Chem. Phys., 2022, 24, 6415 DOI:10.1039/D1CP05618B |
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| Gas phase protonated nicotine is a mixture of pyridine- and pyrrolidine-protonated conformers: implications for its native structure in the nicotinic acetylcholine receptor
Naoya Takeda, Keisuke Hirata, Kazuya Tsuruta, Garrett D. Santis, Sotiris S. Xantheas, Shun-ichi Ishiuchi and Masaaki Fujii Phys. Chem. Chem. Phys., 2022, 24, 5786 DOI:10.1039/D1CP05175J |
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| Transfer learned potential energy surfaces: accurate anharmonic vibrational dynamics and dissociation energies for the formic acid monomer and dimer
Silvan Käser and Markus Meuwly Phys. Chem. Chem. Phys., 2022, 24, 5269 DOI:10.1039/D1CP04393E |
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| Physical aging in aqueous nematic gels of a swelling nanoclay: sol (phase) to gel (state) transition
Mohammad Shoaib, Nahid Molaei and Erin R. Bobicki Phys. Chem. Chem. Phys., 2022, 24, 4703 DOI:10.1039/D1CP03399A |
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| Revealing scenarios of interzeolite conversion from FAU to AEI through the variation of starting materials
Zhendong Liu, Anand Chokkalingam, Shoko Miyagi, Masato Yoshioka, Tomoya Ishikawa, Hiroki Yamada, Koji Ohara, Nao Tsunoji, Yusuke Naraki, Tsuneji Sano, Tatsuya Okubo and Toru Wakihara Phys. Chem. Chem. Phys., 2022, 24, 4136 DOI:10.1039/D1CP03751J |
There is still plenty of room for layer-by-layer assembly for constructing nanoarchitectonics-based materials and devices
Katsuhiko Ariga, Yuri Lvov and Gero Decher Phys. Chem. Chem. Phys., 2022, 24, 4097 DOI:10.1039/D1CP04669A |
The universal relationship between sample dimensions and cooperative phenomena: effects of fractal dimension on the electronic properties of high-TC cuprate observed using electron spin resonance
Toshio Naito and Yoshiaki Fukuda Phys. Chem. Chem. Phys., 2022, 24, 4147 DOI:10.1039/D1CP04709D |
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| Threshold photoelectron spectroscopy of 9-methyladenine: theory and experiment
K. Laamiri, G. A. Garcia, L. Nahon, A. Ben Houria, R. Feifel and M. Hochlaf Phys. Chem. Chem. Phys., 2022, 24, 3523 DOI:10.1039/D1CP03729C |
Natural reaction orbitals for characterizing electron transfer responsive to nuclear coordinate displacement
Shuichi Ebisawa, Masatoshi Hasebe, Takuro Tsutsumi, Takao Tsuneda and Tetsuya Taketsugu Phys. Chem. Chem. Phys., 2022, 24, 3532 DOI:10.1039/D1CP04491E |
Unleashing the shape of L-DOPA at last
Miguel Sanz-Novo, Iker León, Elena R. Alonso and José L. Alonso Phys. Chem. Chem. Phys., 2022, 24, 3546 DOI:10.1039/D1CP05066D |
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| Interaction of nanoparticles with lipid films: the role of symmetry and shape anisotropy
Lucrezia Caselli, Andrea Ridolfi, Gaetano Mangiapia, Pierfrancesco Maltoni, Jean-François Moulin, Debora Berti, Nina-Juliane Steinke, Emil Gustafsson, Tommy Nylander and Costanza Montis Phys. Chem. Chem. Phys., 2022, 24, 2762 DOI:10.1039/D1CP03201A |
Pulsed-ramped-field-ionization zero-kinetic-energy photoelectron spectroscopy: a methodological advance
Oliver J. Harper, Ning L. Chen, Séverine Boyé-Péronne and Bérenger Gans Phys. Chem. Chem. Phys., 2022, 24, 2777 DOI:10.1039/D1CP04569E |
Progress towards machine learning reaction rate constants
Evan Komp, Nida Janulaitis and Stéphanie Valleau Phys. Chem. Chem. Phys., 2022, 24, 2692 DOI:10.1039/D1CP04422B |
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| Unveiling the role of pyrylium frameworks on π-stacking interactions: a combined ab initio and experimental study
Reyes Núñez-Franco, Gonzalo Jiménez-Osés, Jesús Jiménez-Barbero, Francisca Cabrera-Escribano and Antonio Franconetti Phys. Chem. Chem. Phys., 2022, 24, 1965 DOI:10.1039/D1CP02622D |
Can the local electric field be a descriptor of catalytic activity? A case study on chorismate mutase
Shakir Ali Siddiqui and Kshatresh Dutta Dubey Phys. Chem. Chem. Phys., 2022, 24, 1974 DOI:10.1039/D1CP03978D |
Intrachain photophysics of a donor–acceptor copolymer
Hak-Won Nho, Won-Woo Park, Byongkyu Lee, Seoyoung Kim, Changduk Yang and Oh-Hoon Kwon Phys. Chem. Chem. Phys., 2022, 24, 1982 DOI:10.1039/D1CP04093F |
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| Quantitative electronic structure and work-function changes of liquid water induced by solute
Bruno Credidio, Michele Pugini, Sebastian Malerz, Florian Trinter, Uwe Hergenhahn, Iain Wilkinson, Stephan Thürmer and Bernd Winter Phys. Chem. Chem. Phys., 2022, 24, 1310 DOI:10.1039/D1CP03165A |
Building quantum mechanics quality force fields of proteins with the generalized energy-based fragmentation approach and machine learning
Zheng Cheng, Jiahui Du, Lei Zhang, Jing Ma, Wei Li and Shuhua Li Phys. Chem. Chem. Phys., 2022, 24, 1326 DOI:10.1039/D1CP03934B |
The electron attachment effect on the structure and properties of ortho-hydroxyaryl Schiff and Mannich bases – the hydrogen/proton transfer processes
Jerzy J. Jański, Szczepan Roszak, Kazimierz Orzechowski and Lucjan Sobczyk Phys. Chem. Chem. Phys., 2022, 24, 1338 DOI:10.1039/D1CP03723D |
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| Questioning the orbital picture of magnetic spin coupling: a real space alternative
A. Martín Pendás and E. Francisco Phys. Chem. Chem. Phys., 2022, 24, 639 DOI:10.1039/D1CP03485E |
Terahertz pump–probe of liquid water at 12.3 THz
Fabio Novelli, Claudius Hoberg, Ellen M. Adams, J. Michael Klopf and Martina Havenith Phys. Chem. Chem. Phys., 2022, 24, 653 DOI:10.1039/D1CP03207K |
Spectroscopic analysis focusing on ionic liquid/metal electrode and organic semiconductor interfaces in an electrochemical environment
Ichiro Tanabe Phys. Chem. Chem. Phys., 2022, 24, 615 DOI:10.1039/D1CP04094D |
Collective dynamics of molecular rotors in periodic mesoporous organosilica: a combined solid-state 2H-NMR and molecular dynamics simulation study
Antonio De Nicola, Andrea Correa, Silvia Bracco, Jacopo Perego, Piero Sozzani, Angiolina Comotti and Giuseppe Milano Phys. Chem. Chem. Phys., 2022, 24, 666 DOI:10.1039/D1CP05013C |
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| Facet-dependent CO2 reduction reactions on kesterite Cu2ZnSnS4 photo-electro-integrated electrodes
Ruifen Zhang, Xin Wen, Hongliang Peng, Yongpeng Xia, Fen Xu and Lixian Sun Phys. Chem. Chem. Phys., 2022, 24, 48 DOI:10.1039/D1CP03595A |
Dielectric properties of ice VII under the influence of time-alternating external electric fields
Zdenek Futera and Niall J. English Phys. Chem. Chem. Phys., 2022, 24, 56 DOI:10.1039/D1CP04165G |
Real-time observation of photoionization-induced water migration dynamics in 4-methylformanilide–water by picosecond time-resolved infrared spectroscopy and ab initio molecular dynamics simulations
Mitsuhiko Miyazaki, Tairiku Kamiya, Matthias Wohlgemuth, Kuntal Chatterjee, Roland Mitrić, Otto Dopfer and Masaaki Fujii Phys. Chem. Chem. Phys., 2022, 24, 73 DOI:10.1039/D1CP03327A |
Raman tensor of zinc-phosphide (Zn3P2): from polarization measurements to simulation of Raman spectra
Mischa Flór, Elias Z. Stutz, Santhanu P. Ramanandan, Mahdi Zamani, Rajrupa Paul, Jean-Baptiste Leran, Alexander P. Litvinchuk, Anna Fontcuberta i Morral and Mirjana Dimitrievska Phys. Chem. Chem. Phys., 2022, 24, 63 DOI:10.1039/D1CP04322F |
