Isotopic separation of helium through graphyne membranes: a ring polymer molecular dynamics study

JOURNAL ARTICLE published 2021 in Physical Chemistry Chemical Physics

Research funded by Research Promotion Foundation (Cy-Tera NEA YΠOΔOMH/ΣTPATH/0308/31,INFRASTRUCTURE/1216/0070) | Russian Foundation for Basic Research (20-03-00833) | Ministerio de Ciencia e Innovación (FIS2017-84391-C2-2-P,PID2020-114957GB-I00)

Authors: Somnath Bhowmick | Marta I. Hernández | José Campos-Martínez | Yury V. Suleimanov

Inhibition of chemical interaction of molybdenum and silicon in a Mo/Si multilayer structure by the formation of intermediate compounds

JOURNAL ARTICLE published 2021 in Physical Chemistry Chemical Physics

Research funded by Russian Foundation for Basic Research (19-02-00287A)

Authors: Elena O. Filatova | Sergei S. Sakhonenkov | Aidar U. Gaisin | Aleksei S. Konashuk | Ratibor G. Chumakov | Roman S. Pleshkov | Nikolay I. Chkhalo

Tuning a small electron polaron in FePO₄ by P-site or O-site doping based on DFT+U and KMC simulation

JOURNAL ARTICLE published 2023 in Physical Chemistry Chemical Physics

Research funded by National Natural Science Foundation of China (12174162,51962010,52272180) | Science and Technology Foundation of Shenzhen City (20220810123501001) | International Education Research Foundation (IERF202104)

Authors: Taowen Chen | Yaokun Ye | Ying Wang | Chi Fang | Weicheng Lin | Yao Jiang | Bo Xu | Chuying Ouyang | Jiaxin Zheng

Rapid synthesis of nitrogen-doped graphene for a lithium ion battery anode with excellent rate performance and super-long cyclic stability

JOURNAL ARTICLE published 2014 in Phys. Chem. Chem. Phys.

Authors: Tao Hu | Xiang Sun | Hongtao Sun | Guoqing Xin | Dali Shao | Changsheng Liu | Jie Lian

First-principle atomistic thermodynamic study on the early-stage corrosion of NiCr alloy under fluoride salt environment

JOURNAL ARTICLE published 2018 in Physical Chemistry Chemical Physics

Research funded by National Natural Science Foundation of China (11505266,11605273) | Science and Technology Commission of Shanghai Municipality (16ZR1443100) | Chinese Academy of Sciences (XDA02040100)

Authors: Ya-Ru Yin | Cui-Lan Ren | Han Han | Jian-Xing Dai | Hao Wang | Ping Huai | Zhi-Yuan Zhu

Application of a new statistical mechanical model for calculating Kirkwood factors in self associating liquid systems to alkanol + CCl4 mixtures

JOURNAL ARTICLE published 2009 in Physical Chemistry Chemical Physics

Authors: Tatiana Vasiltsova | Andreas Heintz | Holger Nadolny | Hermann Weingärtner

Adsorption and photochemistry of CH3CN and CH3CONH2 on powdered TiO2

JOURNAL ARTICLE published 2000 in Physical Chemistry Chemical Physics

Authors: Chih-Chung Chuang | Wen-Chun Wu | Ming-Xi Lee | Jong-Liang Lin

Decreasing amyloid toxicity through an increased rate of aggregation

JOURNAL ARTICLE published 2017 in Physical Chemistry Chemical Physics

Research funded by European Research Council (ASPiRE No 240629) | Engineering and Physical Sciences Research Council (SNaP EP/G060649/1)

Authors: Silvia Sonzini | Helen F. Stanyon | Oren A. Scherman

High energy density in PVDF nanocomposites using an optimized nanowire array

JOURNAL ARTICLE published 2018 in Physical Chemistry Chemical Physics

Research funded by China Postdoctoral Science Foundation (2017M620353) | National Natural Science Foundation of China (51672311)

Authors: Ru Guo | Hang Luo | Weiwei Liu | Xuefan Zhou | Lin Tang | Kechao Zhou | Dou Zhang

Aqueous sodium hydroxide (NaOH) solutions at high pressure and temperature: insights fromin situRaman spectroscopy andab initiomolecular dynamics simulations

JOURNAL ARTICLE published 2018 in Physical Chemistry Chemical Physics

Authors: Johannes Stefanski | Christian Schmidt | Sandro Jahn

Electron attachment and intramolecular electron transfer in unsaturated chloroderivatives

JOURNAL ARTICLE published 2003 in Physical Chemistry Chemical Physics

Authors: Alberto Modelli

Gold chloride clusters with Au(iii) and Au(i) probed by FT-ICR mass spectrometry and MP2 theory

JOURNAL ARTICLE published 2014 in Physical Chemistry Chemical Physics

Authors: Kono H. Lemke

Halogen bonds in crystal TTF derivatives: an ab initio quantum mechanical study

JOURNAL ARTICLE published 2014 in Phys. Chem. Chem. Phys.

Authors: P. Deepa | B. Vijaya Pandiyan | P. Kolandaivel | Pavel Hobza

Hydrophobic hydration and hydrophobic interaction in aqueous solutions of tert-butyl alcohol and trimethylamine-N-oxide: a correlation with the effect of these two solutes on the micellization process

JOURNAL ARTICLE published 2002 in Phys. Chem. Chem. Phys.

Authors: M. Freda | G. Onori | A. Santucci

Computational acceleration of prospective dopant discovery in cuprous iodide

JOURNAL ARTICLE published 2019 in Physical Chemistry Chemical Physics

Research funded by Schweizerischer Nationalfonds zur Förderung der Wissenschaftlichen Forschung (CRSII2_154474)

Authors: Miglė Graužinytė | Silvana Botti | Miguel A. L. Marques | Stefan Goedecker | José A. Flores-Livas

Influence of interfacial water and cations on the oxidation of CO at the platinum/ionic liquid interface

JOURNAL ARTICLE published 2023 in Physical Chemistry Chemical Physics

Research funded by Deutsche Forschungsgemeinschaft (BR4760/3-1,BR4760/3-2)

Authors: Björn Ratschmeier | Gina Roß | Andre Kemna | Björn Braunschweig

First-principles calculations combined with experiments to study the gas-sensing performance of Zn-substituted SnS

JOURNAL ARTICLE published 2020 in Physical Chemistry Chemical Physics

Research funded by Natural Science Foundation of Tianjin City (19JCZDJC30900) | National Natural Science Foundation of China (61971308)

Authors: Yuxiang Qin | Peilun Qiu | Yinan Bai

Water ion adsorption dominates charging at nonpolar polymer surfaces in multivalent electrolytes

JOURNAL ARTICLE published 2009 in Physical Chemistry Chemical Physics

Authors: Ralf Zimmermann | Nelly Rein | Carsten Werner

Lattice Thermal conductivity of ZnO: Experimental and Theoretical studies

JOURNAL ARTICLE published 2024 in Physical Chemistry Chemical Physics

Authors: Satyasiban Dash | Prahallad Padhan

Salinity and pH effect on water-oil-calcite interfaces by molecular dynamics

JOURNAL ARTICLE published 2024 in Physical Chemistry Chemical Physics

Authors: Anderson Arboleda-Lamus | Leonardo Muñoz-Rugeles | Jorge M. del Campo | Nicolas Santos-Santos | Julio Pérez | Enrique Mejía