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

Disparate strain response of the thermal transport properties of bilayer penta-graphene as compared to that of monolayer penta-graphene

JOURNAL ARTICLE published 2019 in Physical Chemistry Chemical Physics

Research funded by National Natural Science Foundation of China (51720105007,51806031) | Fundamental Research Funds for the Central Universities (DUT16RC(3)116)

Authors: Zhehao Sun | Kunpeng Yuan | Xiaoliang Zhang | Guangzhao Qin | Xiaojing Gong | Dawei Tang

Tuning the electronic and mechanical properties of penta-graphene via hydrogenation and fluorination

JOURNAL ARTICLE published 2016 in Physical Chemistry Chemical Physics

Authors: Xiaoyin Li | Shunhong Zhang | Fancy Qian Wang | Yaguang Guo | Jie Liu | Qian Wang

Anti-plasticizing effect of water on prilocaine and lidocaine – the role of the hydrogen bonding pattern

JOURNAL ARTICLE published 2024 in Physical Chemistry Chemical Physics

Research funded by China Scholarship Council (202008420212)

Authors: Xiaoyue Xu | Holger Grohganz | Thomas Rades

Theoretical insights into dopamine photochemistry adsorbed on graphene-type nanostructures

JOURNAL ARTICLE published 2024 in Physical Chemistry Chemical Physics

Authors: Alex-Adrian Farcas | Attila Bende

Thermal boundary conductance between Al films and GaN nanowires investigated with molecular dynamics

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

Authors: Xiao-wang Zhou | Reese E. Jones | Patrick E. Hopkins | Thomas E. Beechem

Branching ratios in the dissociative photoionization of iodomethane by photoelectron photoion coincidence

JOURNAL ARTICLE published 2023 in Physical Chemistry Chemical Physics

Research funded by Icelandic Centre for Research (184693-052)

Authors: Andras Bodi | Arnar Hafliðason | Ágúst Kvaran

Red-light initiated atmospheric reactions of vibrationally excited molecules

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

Authors: V. Vaida | D. J. Donaldson

The structural complexity of perovskites

JOURNAL ARTICLE published 2022 in Physical Chemistry Chemical Physics

Authors: Sebastian A. Hallweger | Clemens Kaußler | Gregor Kieslich

Insights into the physical chemistry of materials from advances in HAADF-STEM

JOURNAL ARTICLE published 2015 in Physical Chemistry Chemical Physics

Authors: Karl Sohlberg | Timothy J. Pennycook | Wu Zhou | Stephen J. Pennycook

Solvation dependence of valence electronic states of water diluted in organic solvents probed by soft X-ray spectroscopy

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

Authors: Takashi Tokushima | Yuka Horikawa | Osamu Takahashi | Hidemi Arai | Koichiro Sadakane | Yoshihisa Harada | Yasutaka Takata | Shik Shin

The excited state dipole moments of betaine pyridinium investigated by an innovative solvatochromic analysis and TDDFT calculations

JOURNAL ARTICLE published 2011 in Physical Chemistry Chemical Physics

Authors: Zuzanna Pawlowska | Aude Lietard | Stéphane Aloïse | Michel Sliwa | Abdenacer Idrissi | Olivier Poizat | Guy Buntinx | Stéphanie Delbaere | Aurélie Perrier | François Maurel | Patrice Jacques | Jiro Abe

Spin Hall effect modulated by the electric field in asymmetric two-dimensional MoSiAs2Se

JOURNAL ARTICLE published 2024 in Physical Chemistry Chemical Physics

Authors: Jinhui Xing | Chao Wu | Shiqi Li | Yuanping Chen | Lizhi Zhang | Yuee Xie | Jiaren Yuan | Lichuan Zhang

Mixture of hydrogen and methane under planetary interior conditions

JOURNAL ARTICLE published 2024 in Physical Chemistry Chemical Physics

Authors: Argha Jyoti Roy | Armin Bergermann | Mandy Bethkenhagen | Ronald Redmer

Reinvestigation of the internal glycan rearrangement of Lewis a and blood group type H1 epitopes

JOURNAL ARTICLE published 2024 in Physical Chemistry Chemical Physics

Research funded by National Institute of General Medical Sciences (SC2GM135145) | European Research Council (ERC-2019-CoG-863934-GlycoSpec) | Fonds National de la Recherche Luxembourg (1354747)

Authors: Vasilis Kontodimas | Murat Yaman | Kim Greis | Maike Lettow | Kevin Pagel | Mateusz Marianski

Salinity and pH effects on water–oil–calcite interfaces by using molecular dynamics

JOURNAL ARTICLE published 2024 in Physical Chemistry Chemical Physics

Research funded by Ministerio de Ciencia, Tecnología e Innovación (80740-186-2021) | Agencia Nacional de Hidrocarburos (80740-186-2021)

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

Sluggish anion transport provides good kinetic stability to the anhydrous anti-perovskite solid electrolyte Li₃OCl

JOURNAL ARTICLE published 2021 in Physical Chemistry Chemical Physics

Research funded by Coordenação de Aperfeiçoamento de Pessoal de Nível Superior (88882.315448/2013-01,88887.495864/2020-00) | Conselho Nacional de Desenvolvimento Científico e Tecnológico (161664/2019-9,431943/2016-8) | Fundação de Amparo à Pesquisa e ao Desenvolvimento Científico e Tecnológico do Maranhão (BIC-05515/18)

Authors: J. A. S. Serejo | J. S. Pereira | R. Mouta | L. G. C. Rego

A critical review on lithium–air battery electrolytes

JOURNAL ARTICLE published 2014 in Physical Chemistry Chemical Physics

Authors: Moran Balaish | Alexander Kraytsberg | Yair Ein-Eli

Vaporization of protic ionic liquids derived from organic superbases and short carboxylic acids

JOURNAL ARTICLE published 2017 in Physical Chemistry Chemical Physics

Research funded by Fundação para a Ciência e a Tecnologia (SFRH/BD/81261/2011,SFRH/BD/94211/2013,SFRH/BPD/77972/2011)

Authors: Filipe M. S. Ribeiro | Carlos F. R. A. C. Lima | Inês C. M. Vaz | Ana S. M. C. Rodrigues | Erlin Sapei | André Melo | Artur M. S. Silva | Luís M. N. B. F. Santos

B₂O₃/SiO₂ substitution effect on structure and properties of Na₂O–CaO–SrO–P₂O₅–SiO₂ bioactive glasses from molecular dynamics simulations

JOURNAL ARTICLE published 2018 in Physical Chemistry Chemical Physics

Research funded by National Science Foundation (1508001)

Authors: Mengguo Ren | Xiaonan Lu | Lu Deng | Po-Hsuen Kuo | Jincheng Du