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Virtual issue on Theoretical and Computational Chemistry (2022)

This collection is a virtual issue on Theoretical and Computational Chemistry (2022) published in CJCP. It covers seven topics: including Electronic structures; Dynamics of small molecules, clusters and reactions; Dynamics of extended systems; Excited states and Nonadiabatic processes ; Surfaces, interfaces and Materials; Biomolecules and complex systems; Algorithms.

ARTICLES
Effects of coverage, water, and defects on Catechol/TiO2 interface
Min Wei; Fan Jin; Chenggong Liang; Lijuan Zhang; Shizhu Qiao; Yuchen Ma
https://doi.org/10.1063/1674-0068/cjcp2202030
ARTICLES
First principles study of atomic adsorption on (111) and (100) surfaces of iridium
Kumneger Tadele; Qin-fang Zhang
https://doi.org/10.1063/1674-0068/cjcp2101016
ARTICLES
Lattice mismatch induced tunable dimensionality of transition metal Di-chalcogenides
Hanxiao Dong; Huijun Jiang; Zhonghuai Hou
https://doi.org/10.1063/1674-0068/cjcp2205084
ARTICLES
Reaction coordinates by nonlinear dimensionality reduction
Zhen Zhang; Yao Kun Lei; Jun Zhang; Yi Qin Gao
https://doi.org/10.1063/1674-0068/cjcp2104056
ARTICLES
C2-Si: A novel silicon allotrope in monoclinic phase
Qing-yang Fan; Yi-chao Sun; Fang Yang; Yan-xing Song; Xin-hai Yu; Si-ning Yun
https://doi.org/10.1063/1674-0068/cjcp2101022
ARTICLES
Mixed quantum classical reaction rates based on the phase space formulation of the hierarchical equations of motion
Tao Xing; Tianchu Li; Yanying Liu; Qiang Shi
https://doi.org/10.1063/1674-0068/cjcp2204080
ARTICLES
Assessment of advanced xDH@B3LYP methods in describing various potential energy curves driven by π-π, CH/π, and SH/π non-bonded interactions
Shiqian Tan; Yizhen Wang; Igor Ying Zhang; Xin Xu
https://doi.org/10.1063/1674-0068/cjcp2206098
ARTICLES
Mechanistic investigation on rhodium(III)-catalyzed cycloaddition of 2-vinylphenol derivatives with ethyne or carbon monoxide by DFT study
Xing-hui Zhang; Xi Wu; Hai-xiong Shi
https://doi.org/10.1063/1674-0068/cjcp2009172
ARTICLES
Dehydroxylation of glycerol on Pt surfaces: ab initio molecular dynamics study
Jiaxuan Xie; Jian Liu; Bo Yang
https://doi.org/10.1063/1674-0068/cjcp2201003
ARTICLES
DFT study on the catalytic role of α-MoC(100) in methanol steam reforming
Juan Li; Qiang Wan; Guizhu Lin; Sen Lin
https://doi.org/10.1063/1674-0068/cjcp2204075
ARTICLES
Design and selection of high energy materials based on 4,8-dihydrodifurazano[3,4-b,e]pyrazine
Xing-hui Jin; Lu-hao Liu; Jian-hua Zhou; Bing-cheng Hu
https://doi.org/10.1063/1674-0068/cjcp2012218
ARTICLES
Insights into syngas to methanol conversion on Cr2O3 oxide from first-principles-based microkinetic simulations
Wen-De Hu; Jun Ke; Yang-Dong Wang; Chuan-Ming Wang; Wei-Min Yang
https://doi.org/10.1063/1674-0068/cjcp2204066
ARTICLES
Reaction mechanism of one-step conversion of ethanol to 1,3-butadiene over Zn-Y/BEA and superior catalysts screening
Shu-Xuan Dang; Han-Xuan Liu; Tao Ban; Xin Gao; Zheng-Qing Huang; Dong-Yuan Yang; Chun-Ran Chang
https://doi.org/10.1063/1674-0068/cjcp2204078
ARTICLES
Effect of substitution site on two-photon absorption and excited States properties of lipid droplets detection NAPBr dyes: A theoretical perspective
Hong-yang Wang; Xiao-fei Wang; Jian-zhong Fan; Yong Zhou
https://doi.org/10.1063/1674-0068/cjcp2007134
ARTICLES
Dynamic simulation on surface hydration and dehydration of monoclinic zirconia
Guang-Jie Xia; Yang-Gang Wang
https://doi.org/10.1063/1674-0068/cjcp2204062
ARTICLES
Understanding the effect of the exchange-correlation functionals on methane and ethane formation over ruthenium catalysts
Chen Chen; Minzhen Jian; Jin-Xun Liu; Wei-Xue Li
https://doi.org/10.1063/1674-0068/cjcp2203049
ARTICLES
Theoretical studies on the reaction kinetics of methyl 2-furoate with hydroxyl radical
Wei He; Jing Lu; Li-dong Zhang; Jing Liu; Li-xia Wei
https://doi.org/10.1063/1674-0068/cjcp2010185
ARTICLES
Design of CuCs-doped Ag-based catalyst for ethylene epoxidation
Qi-xing Wen; Haoxiang Xu; Yang Nan; Yuan Xie; Daojian Cheng
https://doi.org/10.1063/1674-0068/cjcp2111246
ARTICLES
Substituent effects on the photocatalytic properties of a symmetric covalent organic framework
Ting-Ting Liu; Xin-Ping Wu; Xue-Qing Gong
https://doi.org/10.1063/1674-0068/cjcp2205088
ARTICLES
Boron-containing thermally activated delayed blue fluorescence materials via donor tuning: A theoretical study
Yan-Lin Ji; Quan-Song Li
https://doi.org/10.1063/1674-0068/cjcp2203039
  • Online ISSN 2327-2244
  • Print ISSN 1674-0068

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