Biaxial strain modulated electronic structures of layered two-dimensional MoSiGeN₄ Rashba systems

JOURNAL ARTICLE published 2024 in Physical Chemistry Chemical Physics

Research funded by China Postdoctoral Science Foundation (No. 2018M642774) | National Natural Science Foundation of China (No. 11904324,No. 12274374,No. 52006057) | Fundamental Research Funds for the Central Universities (No. 531119200237,No. 541109010001)

Authors: Puxuan Li | Xuan Wang | Haoyu Wang | Qikun Tian | Jinyuan Xu | Linfeng Yu | Guangzhao Qin | Zhenzhen Qin

New insights into O and OH adsorption on the Pt–Co alloy surface: effects of Pt/Co ratios and structures

JOURNAL ARTICLE published 2020 in Physical Chemistry Chemical Physics

Research funded by Natural Science Foundation of Shandong Province (ZR2017QB010,ZR2019MB064)

Authors: Peng Zhao | Xiaoqian Qin | Haibo Li | Konggang Qu | Rui Li

Conformational features of the Aβ₄₂ peptide monomer and its interaction with the surrounding solvent

JOURNAL ARTICLE published 2016 in Physical Chemistry Chemical Physics

Authors: Prabir Khatua | Jaya C. Jose | Neelanjana Sengupta | Sanjoy Bandyopadhyay

SERS imaging of HER2-overexpressed MCF7 cells using antibody-conjugated gold nanorods

JOURNAL ARTICLE published 2009 in Physical Chemistry Chemical Physics

Authors: Hyejin Park | Sangyeop Lee | Lingxin Chen | Eun Kyu Lee | Soon Young Shin | Young Han Lee | Sang Wook Son | Chil Hwan Oh | Joon Myong Song | Seong Ho Kang | Jaebum Choo

The role of coordination strength in solid polymer electrolytes: compositional dependence of transference numbers in the poly(ε-caprolactone)–poly(trimethylene carbonate) system

JOURNAL ARTICLE published 2021 in Physical Chemistry Chemical Physics

Research funded by H2020 European Research Council (771777 FUN POLYSTORE) | Horizon 2020 Framework Programme (875514) | Vetenskapsrådet (2019-05366)

Authors: Therese Eriksson | Amber Mace | Jonas Mindemark | Daniel Brandell

Statistically understanding the roles of nanostructure features in interfacial ice nucleation for enhancing icing delay performance

JOURNAL ARTICLE published 2019 in Physical Chemistry Chemical Physics

Research funded by National Natural Science Foundation of China (11832012,51671105,51705244) | Natural Science Foundation of Jiangsu Province (BK20170790) | Department of Education of Zhejiang Province (Y201737320)

Authors: Yizhou Shen | Xinyu Xie | Yuehan Xie | Jie Tao | Jiawei Jiang | Haifeng Chen | Yang Lu | Yangjiangshan Xu

Calculated OH-stretching and HOH-bending vibrational transitions in the water dimer

JOURNAL ARTICLE published 2003 in Physical Chemistry Chemical Physics

Authors: Daniel P. Schofield | Henrik G. Kjaergaard

Revealing the impact of thermal annealing on the perovskite/organic bulk heterojunction interface in photovoltaic devices

JOURNAL ARTICLE published 2024 in Physical Chemistry Chemical Physics

Research funded by National Natural Science Foundation of China (62004082)

Authors: Peng Chen | Xinyuan Ma | Zhiyu Wang | Nan Yang | Jianwen Luo | Ke Chen | Pengyi Liu | Weiguang Xie | Qin Hu

Microscopic properties of liquid water from combined ab initio molecular dynamics and energy decomposition studies

JOURNAL ARTICLE published 2013 in Physical Chemistry Chemical Physics

Authors: Rustam Z. Khaliullin | Thomas D. Kühne

Big data benchmarking: how do DFT methods across the rungs of Jacob's ladder perform for a dataset of 122k CCSD(T) total atomization energies?

JOURNAL ARTICLE published 2024 in Physical Chemistry Chemical Physics

Research funded by National Computational Infrastructure (dv9)

Authors: Amir Karton

Solvation structures of calcium and magnesium ions in water with the presence of hydroxide: a study by deep potential molecular dynamics

JOURNAL ARTICLE published 2023 in Physical Chemistry Chemical Physics

Research funded by National Natural Science Foundation of China (12122401,12074007)

Authors: Jianchuan Liu | Renxi Liu | Yu Cao | Mohan Chen

The effect of nanoparticulate PdO co-catalysts on the faradaic and light conversion efficiency of WO₃ photoanodes for water oxidation

JOURNAL ARTICLE published 2021 in Physical Chemistry Chemical Physics

Research funded by H2020 European Institute of Innovation and Technology (732840-A-LEAF) | Engineering and Physical Sciences Research Council (Capital Award Emphasising Support for Early Career Researchers)

Authors: Anna A. Wilson | Sacha Corby | Laia Francàs | James R. Durrant | Andreas Kafizas

Scanning electrochemical microscopy of Li-ion batteries

JOURNAL ARTICLE published 2015 in Physical Chemistry Chemical Physics

Research funded by Helmholtz Association (HA-E-0002) | Deutsche Forschungsgemeinschaft (EXC1069)

Authors: E. Ventosa | W. Schuhmann

Gd(iii) and Mn(ii) complexes for dynamic nuclear polarization: small molecular chelate polarizing agents and applications with site-directed spin labeling of proteins

JOURNAL ARTICLE published 2016 in Physical Chemistry Chemical Physics

Research funded by Deutsche Forschungsgemeinschaft (CO802/2-1,SI2105/1-1) | National Institute of Biomedical Imaging and Bioengineering (EB-002026,EB-002804)

Authors: Monu Kaushik | Thorsten Bahrenberg | Thach V. Can | Marc A. Caporini | Robert Silvers | Jörg Heiliger | Albert A. Smith | Harald Schwalbe | Robert G. Griffin | Björn Corzilius

Direct simulation of electron transfer in the cobalt hexammine(ii/iii) self-exchange reaction

JOURNAL ARTICLE published 2016 in Physical Chemistry Chemical Physics

Research funded by Division of Graduate Education (1144153) | President's Council of Cornell Women (Affinito-Stewart)

Authors: Rachel L. Kenion | Nandini Ananth

Surface plasmons in quantum-sized noble-metal clusters: TDDFT quantum calculations and the classical picture of charge oscillations

JOURNAL ARTICLE published 2015 in Physical Chemistry Chemical Physics

Research funded by National Science Foundation (NSF-DMR-1103730,NSF-PREM DMR-0934218) | European Union Agency for Network and Information Security (COST Action MP0903)

Authors: Hans-Christian Weissker | Xóchitl López-Lozano

Intermolecular charge transfer enhances two-photon absorption in yellow fluorescent protein

JOURNAL ARTICLE published 2014 in Physical Chemistry Chemical Physics

Authors: Maarten T. P. Beerepoot | Daniel H. Friese | Kenneth Ruud

Dativeversuselectron-sharing bonding in N-oxides and phosphane oxides R₃EO and relative energies of the R₂EOR isomers (E = N, P; R = H, F, Cl, Me, Ph). A theoretical study

JOURNAL ARTICLE published 2018 in Physical Chemistry Chemical Physics

Authors: Tao Yang | Diego M. Andrada | Gernot Frenking

Linear response properties of solvated systems: a computational study

JOURNAL ARTICLE published 2022 in Physical Chemistry Chemical Physics

Research funded by H2020 Marie Skłodowska-Curie Actions (765739) | Norges Forskningsråd (275506)

Authors: Linda Goletto | Sara Gómez | Josefine H. Andersen | Henrik Koch | Tommaso Giovannini

An ab initio study of cooperative effects in ternary complexes X:CNH:Z with X, Z=CNH, FH, ClH, FCl, and HLi: structures, binding energies, and spin–spin coupling constants across intermolecular bonds

JOURNAL ARTICLE published 2011 in Physical Chemistry Chemical Physics

Authors: Janet E. Del Bene | Ibon Alkorta | José Elguero