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Correction: Lithium dendrite growth mechanisms in polymer electrolytes and prevention strategies Phys. Chem. Chem. Phys. (IF 3.567) Pub Date : 2020-01-15 Pallab Barai; Kenneth Higa; Venkat Srinivasan
Correction for ‘Lithium dendrite growth mechanisms in polymer electrolytes and prevention strategies’ by Pallab Barai et al., Phys. Chem. Chem. Phys., 2017, 19, 20493–20505.
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Calculation of vibrationally resolved absorption and fluorescence spectra of the rylenes† Phys. Chem. Chem. Phys. (IF 3.567) Pub Date : 2020-01-07 Jonas Greiner; Dage Sundholm
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Characterizing local metallic bonding variation induced by external perturbation† Phys. Chem. Chem. Phys. (IF 3.567) Pub Date : 2020-01-03 Hongwei Wang; Jon Fuller; Peng Chen; Sergey I. Morozov; Qi An
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A first principles study of the spin–orbit coupling effect in LiM (M = Na, K, Rb, Cs) molecules†‡ Phys. Chem. Chem. Phys. (IF 3.567) Pub Date : 2020-01-02 S. V. Kozlov; E. A. Bormotova; A. A. Medvedev; E. A. Pazyuk; A. V. Stolyarov; A. Zaitsevskii
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Push–pull thiophene chromophores for electro-optic applications: from 1D linear to β-branched structures† Phys. Chem. Chem. Phys. (IF 3.567) Pub Date : 2020-01-02 Christian Rothe; David Neusser; Niklas Hoppe; Klaus Dirnberger; Wolfgang Vogel; Sergio Gámez-Valenzuela; Juan T. López Navarrete; Belén Villacampa; Manfred Berroth; M. Carmen Ruiz Delgado; Sabine Ludwigs
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The influence of negatively charged silica nanoparticles on the surface properties of anionic surfactants: electrostatic repulsion or the effect of ionic strength?† Phys. Chem. Chem. Phys. (IF 3.567) Pub Date : 2020-01-09 Milad Eftekhari; Karin Schwarzenberger; Aliyar Javadi; Kerstin Eckert
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Direct evidence of the key role of UV-formed peroxide species in photocatalytic gas–solid oxidation in air on anatase TiO2 particles† Phys. Chem. Chem. Phys. (IF 3.567) Pub Date : 2019-12-23 Irina Rudol’fovna Subbotina; Denis Valer’evich Barsukov
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Designing aromatic heterocyclic superacids in terms of Brønsted and Lewis perspectives† Phys. Chem. Chem. Phys. (IF 3.567) Pub Date : 2019-12-16 Rakesh Parida; Sachin Ramesh Nambiar; G. Naaresh Reddy; Santanab Giri
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Combining experiment and computation to elucidate the optical properties of Ce3+ in Ba5Si8O21† Phys. Chem. Chem. Phys. (IF 3.567) Pub Date : 2020-01-06 Jiyou Zhong; Shruti Hariyani; Ya Zhuo; Weiren Zhao; Xiang Liu; Jun Wen; Jakoah Brgoch
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A guinea pig for conformer selectivity and mechanistic insights into dissociative ionization by photoelectron photoion coincidence: fluorocyclohexane Phys. Chem. Chem. Phys. (IF 3.567) Pub Date : 2020-01-06 Xiangkun Wu; Xiaoguo Zhou; Patrick Hemberger; Andras Bodi
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Electron transfer in nonpolar media† Phys. Chem. Chem. Phys. (IF 3.567) Pub Date : 2020-01-02 Dmitry V. Matyushov
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Biomimetic ultra-broadband perfect absorbers optimised with reinforcement learning† Phys. Chem. Chem. Phys. (IF 3.567) Pub Date : 2020-01-02 Trevon Badloe; Inki Kim; Junsuk Rho
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Properties of the tetravalent actinide series in aqueous phase from a microscopic simulation self-consistent engine† Phys. Chem. Chem. Phys. (IF 3.567) Pub Date : 2019-12-30 Eléonor Acher; Michel Masella; Valérie Vallet; Florent Réal
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The wetting characteristics of aluminum droplets on rough surfaces with molecular dynamics simulations Phys. Chem. Chem. Phys. (IF 3.567) Pub Date : 2019-12-17 Chaohong Guan; Xiaojun Lv; Zexun Han; Chang Chen
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High resolution vibronic state-specific dissociation of NO2+ in the 10.0–15.5 eV energy range by synchrotron double imaging photoelectron photoion coincidence† Phys. Chem. Chem. Phys. (IF 3.567) Pub Date : 2019-12-16 Xiaofeng Tang; Gustavo A. Garcia; Laurent Nahon
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Simulation of Raman and Raman optical activity of saccharides in solution† Phys. Chem. Chem. Phys. (IF 3.567) Pub Date : 2020-01-13 Vladimír Palivec; Vladimír Kopecký, Jr.; Pavel Jungwirth; Petr Bouř; Jakub Kaminský; Hector Martinez-Seara
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The primary photo-dissociation dynamics of amino acids in aqueous solution: breaking the Cα-bond† Phys. Chem. Chem. Phys. (IF 3.567) Pub Date : 2020-01-07 Marlene Møller Madsen; Frank Jensen; Jan Thøgersen
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Understanding 125Te NMR chemical shifts in disymmetric organo-telluride compounds from natural chemical shift analysis† Phys. Chem. Chem. Phys. (IF 3.567) Pub Date : 2020-01-03 Ewa Pietrasiak; Christopher P. Gordon; Christophe Copéret; Antonio Togni
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Dissecting intermolecular interactions in the condensed phase of ibuprofen and related compounds: the specific role and quantification of hydrogen bonding and dispersion forces† Phys. Chem. Chem. Phys. (IF 3.567) Pub Date : 2020-01-03 V. N. Emel’yanenko; P. Stange; J. Feder-Kubis; S. P. Verevkin; R. Ludwig
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High mobility in α-phosphorene isostructures with low deformation potential† Phys. Chem. Chem. Phys. (IF 3.567) Pub Date : 2019-12-30 Ruhao Fang; Xiangyuan Cui; Catherine Stampfl; Simon P. Ringer; Rongkun Zheng
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Exfoliation and stabilization mechanism of graphene in carbon dioxide expanded organic solvents: molecular dynamics simulations† Phys. Chem. Chem. Phys. (IF 3.567) Pub Date : 2019-12-10 Lu Cai; Sensheng Hou; Xiangyu Wei; Guangsu Tan; Zhengwei Peng; Yujiao Yan; Lei Wang; De Lei; Yanguang Wu; Zhitian Liu
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Correction: p-Type conductivity mechanism and defect structure of nitrogen-doped LiNbO3 from first-principles calculations Phys. Chem. Chem. Phys. (IF 3.567) Pub Date : 2020-01-09 Weiwei Wang; Yang Zhong; Dahuai Zheng; Hongde Liu; Yongfa Kong; Lixin Zhang; Romano Rupp; Jingjun Xu
Correction for ‘p-Type conductivity mechanism and defect structure of nitrogen-doped LiNbO3 from first-principles calculations’ by Weiwei Wang et al., Phys. Chem. Chem. Phys., 2020, 22, 20–27.
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Control of C3N4 and C4N3 carbon nitride nanosheets’ electronic and magnetic properties through embedded atoms† Phys. Chem. Chem. Phys. (IF 3.567) Pub Date : 2019-12-24 Asadollah Bafekry; Catherine Stampfl; Berna Akgenc; Mitra Ghergherehchi
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Unusual behaviour of the spin–spin coupling constant 1JCH upon formation of CH⋯X hydrogen bond† Phys. Chem. Chem. Phys. (IF 3.567) Pub Date : 2019-12-23 Elena Yu. Tupikina; Gleb S. Denisov; Alexander S. Antonov; Peter M. Tolstoy
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Global and target analysis of relaxation processes of the collapsed state of P3HT polymer nanoparticles† Phys. Chem. Chem. Phys. (IF 3.567) Pub Date : 2019-12-23 Arnab Ghosh; Srijon Ghosh; Goutam Ghosh; Bikash Jana; Amitava Patra
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CO2 reactivity with Mg2NiH4 synthesized by in situ monitoring of mechanical milling† Phys. Chem. Chem. Phys. (IF 3.567) Pub Date : 2019-12-20 M. L. Grasso; J. Puszkiel; F. C. Gennari; A. Santoru; M. Dornheim; C. Pistidda
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Molecular mechanism with regard to the binding selectivity of inhibitors toward FABP5 and FABP7 explored by multiple short molecular dynamics simulations and free energy analyses† Phys. Chem. Chem. Phys. (IF 3.567) Pub Date : 2019-12-13 Jianzhong Chen; Xinguo Liu; Shaolong Zhang; Junxiao Chen; Haibo Sun; Lin Zhang; Qinggang Zhang
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Oil-in-water emulsions based on hydrophobic eutectic systems† Phys. Chem. Chem. Phys. (IF 3.567) Pub Date : 2020-01-08 Dannie J. G. P. van Osch; Jaap van Spronsen; A. Catarina C. Esteves; Remco Tuinier; Mark Vis
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XFELs: cutting edge X-ray light for chemical and material sciences Phys. Chem. Chem. Phys. (IF 3.567) Pub Date : 2020-01-08 Kiyotaka Asakura; Kelly J. Gaffney; Christopher Milne; Makina Yabashi
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Reactions of a distonic peroxyl radical anion influenced by SOMO–HOMO conversion: an example of anion-directed channel switching† Phys. Chem. Chem. Phys. (IF 3.567) Pub Date : 2020-01-08 Sui So; Benjamin B. Kirk; Uta Wille; Adam J. Trevitt; Stephen J. Blanksby; Gabriel da Silva
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On the delocalization length in RNA single strands of cytosine: how many bases see the light?† Phys. Chem. Chem. Phys. (IF 3.567) Pub Date : 2020-01-02 Nykola C. Jones; Steen Brøndsted Nielsen; Søren Vrønning Hoffmann
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Three-dimensional docking of alcohols to ketones: an experimental benchmark based on acetophenone solvation energy balances† Phys. Chem. Chem. Phys. (IF 3.567) Pub Date : 2020-01-02 C. Zimmermann; H. C. Gottschalk; M. A. Suhm
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A first-principles study of the thermoelectric properties of rhombohedral GeSe Phys. Chem. Chem. Phys. (IF 3.567) Pub Date : 2019-12-24 Kunpeng Yuan; Zhehao Sun; Xiaoliang Zhang; Xiaojing Gong; Dawei Tang
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Calculation of salt-dependent free energy of binding of β-lactoglobulin homodimer formation and mechanism of dimer formation using molecular dynamics simulation and three-dimensional reference interaction site model (3D-RISM): diffuse salt ions and non-polar interactions between the monomers favor the dimer formation† Phys. Chem. Chem. Phys. (IF 3.567) Pub Date : 2019-12-23 Rakesh Srivastava; Mausumi Chattopadhyaya; Pradipta Bandyopadhyay
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The formation mechanism of hexagonal Mo2C defects in CVD graphene grown on liquid copper† Phys. Chem. Chem. Phys. (IF 3.567) Pub Date : 2019-12-23 Maryam Saeed; Joseph D. Robson; Ian A. Kinloch; Brian Derby; Chun-Da Liao; Sami Al-Awadhi; Eissa Al-Nasrallah
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Investigation of copper oxidation states in plasmonic nanomaterials by XAS and Raman spectroscopy† Phys. Chem. Chem. Phys. (IF 3.567) Pub Date : 2019-12-21 Clémence Queffélec; Florian Forato; Bruno Bujoli; D. Andrew Knight; Emiliano Fonda; Bernard Humbert
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Molecule occupancy by a n-butylamine treatment to facilitate the conversion of PbI2 to perovskite in sequential deposition† Phys. Chem. Chem. Phys. (IF 3.567) Pub Date : 2019-12-21 Zheng Li; Ke Chen; Zhenping Cheng; Dongxu Lin; Jiming Wang; Tingting Shi; Weiguang Xie; Pengyi Liu
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Self-assembly of MoO3-decorated carbon nanofiber interlayers for high-performance lithium–sulfur batteries† Phys. Chem. Chem. Phys. (IF 3.567) Pub Date : 2019-12-20 Huilan Li; Xiaofei Wang; Chu Qi; Chengcheng Zhao; Cuimei Fu; Lina Wang; Tianxi Liu
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Targeting the heme protein hemoglobin by (−)-epigallocatechin gallate and the study of polyphenol–protein association using multi-spectroscopic and computational methods† Phys. Chem. Chem. Phys. (IF 3.567) Pub Date : 2019-12-19 Sourav Das; Sharat Sarmah; Zaved Hazarika; Mostofa Ataur Rohman; Pallavi Sarkhel; Anupam Nath Jha; Atanu Singha Roy
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A theoretical study on Na+ solvation in carbonate ester and ether solvents for sodium-ion batteries† Phys. Chem. Chem. Phys. (IF 3.567) Pub Date : 2019-12-19 Qi Liu; Feng Wu; Daobin Mu; Borong Wu
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An insight into the corrosion of alkali aluminoborosilicate glasses in acidic environments† Phys. Chem. Chem. Phys. (IF 3.567) Pub Date : 2019-12-18 Nicholas Stone-Weiss; Randall E. Youngman; Ryan Thorpe; Nicholas J. Smith; Eric M. Pierce; Ashutosh Goel
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Amorphous tungsten phosphosulphide-modified CdS nanorods as a highly efficient electron-cocatalyst for enhanced photocatalytic hydrogen production Phys. Chem. Chem. Phys. (IF 3.567) Pub Date : 2019-12-18 Qiyan Jian; Xuqiang Hao; Zhiliang Jin; Qingxiang Ma
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Spin–orbit coupling is the key to unraveling intriguing features of the halogen bond involving astatine† Phys. Chem. Chem. Phys. (IF 3.567) Pub Date : 2019-12-12 Elisa Rossi; Matteo De Santis; Diego Sorbelli; Loriano Storchi; Leonardo Belpassi; Paola Belanzoni
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Correlation between mobility and the hydrogen bonding network of water at an electrified-graphite electrode using molecular dynamics simulation† Phys. Chem. Chem. Phys. (IF 3.567) Pub Date : 2019-12-23 Masaya Imai; Yasuyuki Yokota; Ichiro Tanabe; Kouji Inagaki; Yoshitada Morikawa; Ken-ichi Fukui
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Unveiling the effect of electron tunneling on the plasmonic resonance of closely spaced gold particles† Phys. Chem. Chem. Phys. (IF 3.567) Pub Date : 2019-12-16 Pengcheng Zhang; Wenjin Jin; WanZhen Liang
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A solvent–solute cooperative mechanism for symmetry-breaking charge transfer† Phys. Chem. Chem. Phys. (IF 3.567) Pub Date : 2019-12-12 Changmin Lee; Cheol Ho Choi; Taiha Joo
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Diverse electronic properties of 2D layered Se-containing materials composed of quasi-1D atomic chains† Phys. Chem. Chem. Phys. (IF 3.567) Pub Date : 2019-12-18 Yawen Li; Yuanhui Sun; Guangren Na; Wissam A. Saidi; Lijun Zhang
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Charge fluctuations from molecular simulations in the constant-potential ensemble Phys. Chem. Chem. Phys. (IF 3.567) Pub Date : 2019-12-13 Laura Scalfi; David T. Limmer; Alessandro Coretti; Sara Bonella; Paul A. Madden; Mathieu Salanne; Benjamin Rotenberg
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Strain-engineered BlueP–MoS2 van der Waals heterostructure with improved lithiation/sodiation for LIBs and SIBs† Phys. Chem. Chem. Phys. (IF 3.567) Pub Date : 2019-12-20 Gayatree Barik; Sourav Pal
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Combined density functional theory and molecular dynamics study of Sm0.75A0.25Co1−xMnxO2.88 (A = Ca, Sr; x = 0.125, 0.25) cathode material for next generation solid oxide fuel cell† Phys. Chem. Chem. Phys. (IF 3.567) Pub Date : 2019-12-12 Emilia Olsson; Jonathon Cottom; Xavier Aparicio-Anglès; Nora H. de Leeuw
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Model systems for screening and investigation of lithium metal electrode chemistry and dendrite formation† Phys. Chem. Chem. Phys. (IF 3.567) Pub Date : 2019-12-11 Ethan P. Kamphaus; Karoline Hight; Micah Dermott; Perla B. Balbuena
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Dual fluorescence in strap ESIPT systems: a theoretical study† Phys. Chem. Chem. Phys. (IF 3.567) Pub Date : 2019-12-10 Amara Chrayteh; Chris Ewels; Denis Jacquemin
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Correction: Plasma-induced grafting of polyacrylamide on graphene oxide nanosheets for simultaneous removal of radionuclides Phys. Chem. Chem. Phys. (IF 3.567) Pub Date : 2020-01-06 Wencheng Song; Xiangxue Wang; Qi Wang; Dadong Shao; Xiangke Wang
Correction for ‘Plasma-induced grafting of polyacrylamide on graphene oxide nanosheets for simultaneous removal of radionuclides’ by Wencheng Song et al., Phys. Chem. Chem. Phys., 2015, 17, 398–406.
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A strategy for boosting the thermoelectric performance of famatinite Cu3SbS4† Phys. Chem. Chem. Phys. (IF 3.567) Pub Date : 2019-12-30 Taiki Tanishita; Koichiro Suekuni; Hirotaka Nishiate; Chul-Ho Lee; Michitaka Ohtaki
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Rotationally inelastic scattering of O3–Ar: state-to-state rates with the multiconfigurational time dependent Hartree method† Phys. Chem. Chem. Phys. (IF 3.567) Pub Date : 2019-12-23 Sangeeta Sur; Steve A. Ndengué; Ernesto Quintas-Sánchez; Cheikh Bop; François Lique; Richard Dawes
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Evidence for the influence of polaron delocalization on the electrical transport in LiNi0.4+xMn0.4−xCo0.2O2† Phys. Chem. Chem. Phys. (IF 3.567) Pub Date : 2019-12-23 Tao Feng; Liping Li; Quan Shi; Shengde Dong; Baoyun Li; Ke Li; Guangshe Li
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Interleaflet coupling of n-alkane incorporated bilayers Phys. Chem. Chem. Phys. (IF 3.567) Pub Date : 2019-12-21 Hatsuho Usuda; Mafumi Hishida; Elizabeth G. Kelley; Yasuhisa Yamamura; Michihiro Nagao; Kazuya Saito
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Optimal background treatment in dipolar spectroscopy† Phys. Chem. Chem. Phys. (IF 3.567) Pub Date : 2019-12-20 Luis Fábregas Ibáñez; Gunnar Jeschke
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Tuning of electron tunneling: a case study using BODIPY molecular layers† Phys. Chem. Chem. Phys. (IF 3.567) Pub Date : 2019-12-19 Neelam Shivran; Shankar P. Koiry; Chiranjib Majumder; Anil K. Chauhan; Dinesh K. Aswal; Subrata Chattopadhyay; Soumyaditya Mula
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The role of cations in uranyl nanocluster association: a molecular dynamics study† Phys. Chem. Chem. Phys. (IF 3.567) Pub Date : 2019-12-18 Ken Newcomb; Varinia Bernales; Surya Prakash Tiwari; Laura Gagliardi; Edward J. Maginn
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