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The hierarchy of ab initio and DFT methods for describing an intramolecular non-covalent Si⋯N contact in the silicon compounds using electron diffraction geometries Phys. Chem. Chem. Phys. (IF 3.43) Pub Date : 2021-1-4 Elena F. Belogolova; Sergey A. Shlykov; Alexey V. Eroshin; Evgeniya P. Doronina; Valery F. Sidorkin
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Temperature evolution in IR action spectroscopy experiments with sodium doped water clusters Phys. Chem. Chem. Phys. (IF 3.43) Pub Date : 2020-12-16 Daniel Becker; Christoph W. Dierking; Jiří Suchan; Florian Zurheide; Jozef Lengyel; Michal Fárník; Petr Slavíček; Udo Buck; Thomas Zeuch
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Gauging van der Waals interactions in aqueous solutions of 2D MOFs: when water likes organic linkers more than open-metal sites Phys. Chem. Chem. Phys. (IF 3.43) Pub Date : 2021-1-20 Mohammad R. Momeni; Zeyu Zhang; David Dell'Angelo; Farnaz A. Shakib
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Exploring the effect of interlayer distance of expanded graphite for sodium ion storage using first principles calculations Phys. Chem. Chem. Phys. (IF 3.43) Pub Date : 2021-1-18 R. M. N. M. Rathnayake; Timothy T. Duignan; Debra J. Searles; X. S. Zhao
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Superparamagnetic behaviour of metallic Co nanoparticles according to variable temperature magnetic resonance Phys. Chem. Chem. Phys. (IF 3.43) Pub Date : 2021-1-18 Ilya V. Yakovlev; Stanislav S. Yakushkin; Mariya A. Kazakova; Sergey N. Trukhan; Zoya N. Volkova; Alexander P. Gerashchenko; Andrey S. Andreev; Arcady V. Ishchenko; Oleg N. Martyanov; Olga B. Lapina; Jean-Baptiste d’Espinose de Lacaillerie
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Diffusion of the carbon dioxide–ethanol mixture in the extended critical region Phys. Chem. Chem. Phys. (IF 3.43) Pub Date : 2021-1-18 René Spencer Chatwell; Gabriela Guevara-Carrion; Yuri Gaponenko; Valentina Shevtsova; Jadran Vrabec
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Insights on the catalytic behaviour of sulfonic acid-functionalized ionic liquids (ILs) in transesterification reactions – voltammetric characterization of sulfonic task-specific ILs with bisulfate anions Phys. Chem. Chem. Phys. (IF 3.43) Pub Date : 2021-1-15 María B. Martini; José L. Fernández; Claudia G. Adam
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A simple strategy to overcome concentration dependence of photoswitching properties in donor–acceptor Stenhouse adducts Phys. Chem. Chem. Phys. (IF 3.43) Pub Date : 2021-1-13 Sean W. Connolly; Rahul Tiwari; Simon J. Holder; Helena J. Shepherd
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Redox-couple investigations in Si-doped Li-rich cathode materials Phys. Chem. Chem. Phys. (IF 3.43) Pub Date : 2021-1-8 Leah Nation; Yan Wu; Xiaoming Liu; Miaofang Chi; Yuqin Wu; Yue Qi; Brian W. Sheldon
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Electron deficiency but semiconductive diamond-like B2CN originated from three-center bonds Phys. Chem. Chem. Phys. (IF 3.43) Pub Date : 2021-1-6 Xinxin Zhang; Guoliang Yu; Hui Chen; Yu Zhao; Taimin Cheng; Quan Li
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Geometric and electronic properties of AulPtm (l + m ≤ 10) clusters: a first-principles study Phys. Chem. Chem. Phys. (IF 3.43) Pub Date : 2021-1-6 Wei-Feng Xie; Hao-Ran Zhu; Shi-Hao Wei
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Topological semimetal state with triply degenerate nodal points in a stable Cu2Te structure Phys. Chem. Chem. Phys. (IF 3.43) Pub Date : 2021-1-5 Xinxin Zhao; Yiming Mi
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The anisotropy of the internal magnetic field on the central ion is capable of imposing great impact on the quantum tunneling of magnetization of Kramers single-ion magnets Phys. Chem. Chem. Phys. (IF 3.43) Pub Date : 2021-1-5 Bing Yin; Lan Luo
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Probing hyperconjugative aromaticity in 2H-pyrrolium and cyclopentadiene containing group 9 transition metal substituents: bridged carbonyl ligands can enhance aromaticity Phys. Chem. Chem. Phys. (IF 3.43) Pub Date : 2021-1-4 Jie Zeng; Yu Zhao; Fangzhou Xu; Jun Zhu
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Hydrogen abstraction/addition reactions in soot surface growth Phys. Chem. Chem. Phys. (IF 3.43) Pub Date : 2020-12-29 Qingzhao Chu; Baolu Shi; Hongyu Wang; Dongping Chen; Lijuan Liao
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Fragment dissolved molecular dynamics: a systematic and efficient method to locate binding sites Phys. Chem. Chem. Phys. (IF 3.43) Pub Date : 2020-12-28 Cristian Privat; José M. Granadino-Roldán; Jordi Bonet; Maria Santos Tomas; Juan J. Perez; Jaime Rubio-Martinez
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Effects of bending excitation on the reaction dynamics of fluorine atoms with ammonia Phys. Chem. Chem. Phys. (IF 3.43) Pub Date : 2020-12-23 Li Tian; Hongwei Song; Minghui Yang
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Atom-surface van der Waals potentials of topological insulators and semimetals from scattering measurements Phys. Chem. Chem. Phys. (IF 3.43) Pub Date : 2020-12-22 Anton Tamtögl; Adrian Ruckhofer; Davide Campi; William Allison; Wolfgang E. Ernst
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How to reprogram the excitonic properties and solid-state morphologies of π-conjugated supramolecular polymers Phys. Chem. Chem. Phys. (IF 3.43) Pub Date : 2020-12-11 Kaixuan Liu; Victor Paulino; Arindam Mukhopadhyay; Brianna Bernard; Amar Kumbhar; Chuan Liu; Jean-Hubert Olivier
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The H2+ + HD reaction at low collision energies: H3+/H2D+ branching ratio and product-kinetic-energy distributions Phys. Chem. Chem. Phys. (IF 3.43) Pub Date : 2021-1-22 Katharina Höveler; Johannes Deiglmayr; Josef A. Agner; Hansjürg Schmutz; Frédéric Merkt
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A low cost, high accuracy method for halogen bonding complexes Phys. Chem. Chem. Phys. (IF 3.43) Pub Date : 2021-1-22 Raphaël Robidas; Claude Y. Legault; Stefan M. Huber
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Liquid dibromomethane under pressure: a computational study Phys. Chem. Chem. Phys. (IF 3.43) Pub Date : 2021-1-22 Bernadeta Jasiok; Mirosław Chorążewski; Eugene B. Postnikov; Claude Millot
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Evaluation of the Pr + O → PrO+ + e− chemi-ionization reaction enthalpy and praseodymium oxide, carbide, dioxide, and carbonyl cation bond energies Phys. Chem. Chem. Phys. (IF 3.43) Pub Date : 2021-1-18 Maryam Ghiassee; Brandon C. Stevenson; P. B. Armentrout
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Role of surface termination and quantum size in α-CsPbX3 (X = Cl, Br, I) 2D nanostructures for solar light harvesting Phys. Chem. Chem. Phys. (IF 3.43) Pub Date : 2021-1-16 Giovanni Di Liberto; Ornella Fatale; Gianfranco Pacchioni
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The crystallization enthalpy and entropy of protein solutions: microcalorimetry, van't Hoff determination and linearized Poisson–Boltzmann model of tetragonal lysozyme crystals Phys. Chem. Chem. Phys. (IF 3.43) Pub Date : 2021-1-15 Lorena Hentschel; Jan Hansen; Stefan U. Egelhaaf; Florian Platten
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Theoretical understanding of the properties of stepped iron surfaces with van der Waals interaction corrections Phys. Chem. Chem. Phys. (IF 3.43) Pub Date : 2021-1-15 Jessica Jein White; Junxian Liu; Jack Jon Hinsch; Yun Wang
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Spectroscopic properties of open shell diatomic molecules using Piris natural orbital functionals Phys. Chem. Chem. Phys. (IF 3.43) Pub Date : 2021-1-14 Raúl Quintero-Monsebaiz; Luis Ignacio Perea-Ramírez; Mario Piris; Alberto Vela
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Insights into the translational and rotational dynamics of cations and anions in protic ionic liquids by means of NMR fast-field-cycling relaxometry Phys. Chem. Chem. Phys. (IF 3.43) Pub Date : 2021-1-13 Viviane Overbeck; Henning Schröder; Anne-Marie Bonsa; Klaus Neymeyr; Ralf Ludwig
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Theoretical study of the pyrolysis of β-1,4-xylan: a detailed investigation on unimolecular concerted reactions Phys. Chem. Chem. Phys. (IF 3.43) Pub Date : 2021-1-13 M. Goussougli; B. Sirjean; P.-A. Glaude; R. Fournet
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Conformational sampling and large amplitude motion of methyl valerate Phys. Chem. Chem. Phys. (IF 3.43) Pub Date : 2021-1-7 Ha Vinh Lam Nguyen; Maike Andresen; Wolfgang Stahl
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Broadband photomultiplication organic photodetectors Phys. Chem. Chem. Phys. (IF 3.43) Pub Date : 2021-1-7 Meng-yao Liu; Jian Wang; Kai-xuan Yang; Ming Liu; Zi-jin Zhao; Fu-jun Zhang
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An analysis of electrophilic aromatic substitution: a “complex approach” Phys. Chem. Chem. Phys. (IF 3.43) Pub Date : 2021-1-7 Nikola Stamenković; Nataša Poklar Ulrih; Janez Cerkovnik
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Electric field induced reversal of spin polarization, magnetic anisotropy and tailored Dzyaloshinskii–Moriya interaction in underoxidized SrRuO3/SrTiO3 heterostructures Phys. Chem. Chem. Phys. (IF 3.43) Pub Date : 2021-1-7 Zengjie Li; Xiang Liu; Jiawei Jiang; Wenbo Mi; Haili Bai
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Electrochemical characterization and thermodynamic analysis of TEMPO derivatives in ionic liquids Phys. Chem. Chem. Phys. (IF 3.43) Pub Date : 2021-1-7 Luke Wylie; Kan Hakatayama-Sato; Choitsu Go; Kenichi Oyaizu; Ekaterina I. Izgorodina
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The F + HD(v = 0, 1; j = 0, 1) reactions: stereodynamical properties of orbiting resonances Phys. Chem. Chem. Phys. (IF 3.43) Pub Date : 2021-1-5 V. Sáez-Rábanos; J. E. Verdasco; F. J. Aoiz; V. J. Herrero
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Single metal atom anchored on a CN monolayer as an excellent electrocatalyst for the nitrogen reduction reaction Phys. Chem. Chem. Phys. (IF 3.43) Pub Date : 2021-1-5 Zhaoqin Chu; Xuxin Kang; Xiangmei Duan
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Multiscale exploration of hydrocarbon adsorption and hopping through ZSM-5 channels – from Monte Carlo modelling to experiment Phys. Chem. Chem. Phys. (IF 3.43) Pub Date : 2021-1-4 Maciej Strzempek; Karolina Tarach; Kinga Góra-Marek; Fernando Rey; Miguel Palomino; Susana Valencia; Witold Piskorz
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Two different regimes in alcohol-induced coil–helix transition: effects of 2,2,2-trifluoroethanol on proteins being either independent of or enhanced by solvent structural fluctuations Phys. Chem. Chem. Phys. (IF 3.43) Pub Date : 2021-1-4 Hiroyo Ohgi; Hiroshi Imamura; Tomonari Sumi; Keiko Nishikawa; Yoshikata Koga; Peter Westh; Takeshi Morita
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Electronic effects in profluorescent benzotriazinyl radicals: a combined experimental and theoretical study Phys. Chem. Chem. Phys. (IF 3.43) Pub Date : 2020-12-24 Jessica Exner; Iván Maisuls; Anja Massolle; Sina Klabunde; Michael R. Hansen; Cristian A. Strassert; Johannes Neugebauer; Hellmut Eckert; Armido Studer
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Inverse halogen dependence in anion 13C NMR Phys. Chem. Chem. Phys. (IF 3.43) Pub Date : 2020-12-23 Renan V. Viesser; Cláudio F. Tormena
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Molecular perspective on charge-tunable adsorption of volatile organic compounds on carbon nanotubes Phys. Chem. Chem. Phys. (IF 3.43) Pub Date : 2020-12-22 Bin Li; Changwen Mi
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Tandem solar cells efficiency prediction and optimization via deep learning Phys. Chem. Chem. Phys. (IF 3.43) Pub Date : 2020-12-9 Chuqiao Yi; Yuliang Wu; Yayu Gao; Qingguo Du
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Elastic properties of superionic cubic silver sulfide β-Ag2S Phys. Chem. Chem. Phys. (IF 3.43) Pub Date : 2021-1-21 S. I. Sadovnikov; A. I. Gusev
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Syngas molecules as probes for defects in 2D hexagonal boron nitride: their adsorption and vibrations Phys. Chem. Chem. Phys. (IF 3.43) Pub Date : 2021-1-21 Tao Jiang; Duy Le; Takat B. Rawal; Talat S. Rahman
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Quantum Theory: The Challenge of Transition Metal Complexes Phys. Chem. Chem. Phys. (IF 3.43) Pub Date : 2021-1-21 Chantal Daniel; Leticia González; Frank Neese
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Anion effects on Li ion transference number and dynamic ion correlations in glyme–Li salt equimolar mixtures Phys. Chem. Chem. Phys. (IF 3.43) Pub Date : 2021-1-15 Keisuke Shigenobu; Masayuki Shibata; Kaoru Dokko; Masayoshi Watanabe; Kenta Fujii; Kazuhide Ueno
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Functionalised nanoclays as microstructure modifiers for calcium and magnesium silicate hydrates Phys. Chem. Chem. Phys. (IF 3.43) Pub Date : 2021-1-13 Giovanni Ferraro; Lisa Romei; Emiliano Fratini; Sow-Hsin Chen; U-Ser Jeng; Piero Baglioni
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The low energy phonon modes of the hydrogenated and deuterated π-conjugated system 7,7,8,8-tetracyanoquinodimethane: an inelastic neutron scattering study Phys. Chem. Chem. Phys. (IF 3.43) Pub Date : 2021-1-12 Adam Berlie; Hamish Cavaye
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Predicting second virial coefficients of organic and inorganic compounds using Gaussian process regression Phys. Chem. Chem. Phys. (IF 3.43) Pub Date : 2021-1-11 Miruna T. Cretu; Jesús Pérez-Ríos
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Multi-phonon proton transfer pathway in a molecular organic ferroelectric crystal Phys. Chem. Chem. Phys. (IF 3.43) Pub Date : 2021-1-11 Matthew T. O. Okenyi; Laura E. Ratcliff; Aron Walsh
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