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Virtual issue on Theoretical and Computational Chemistry (2021)

This collection is a virtual issue on Theoretical and Computational Chemistry (2021) published in CJCP. It covers eight 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; Machine learning ; Software

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ARTICLES
Assessing density functionals for describing methane dissociative chemisorption on Pt(110)-(2×1) surface
Fenfei Wei; Egidius W. F. Smeets; Johannes Voss; Geert-Jan Kroes; Sen Lin; Hua Guo
https://doi.org/10.1063/1674-0068/cjcp2110207
ARTICLES
Selectivity of parvalbumin B protein binding to Ca2+ and Mg2+ at an ab initio QM/MM level using the reference-potential method
Shuwei Jin; Jia-Ning Wang; Yuanfei Xue; Pengfei Li; Ye Mei
https://doi.org/10.1063/1674-0068/cjcp2109176
ARTICLES
Ab initio molecular dynamics simulation of liquid water with fragment-based quantum mechanical approach under periodic boundary conditions
Jinfeng Liu; Xiao He
https://doi.org/10.1063/1674-0068/cjcp2110183
ARTICLES
Adiabatic terminator for fermionic hierarchical equations of motion
Daochi Zhang; Xu Ding; Hou-Dao Zhang; Xiao Zheng; YiJing Yan
https://doi.org/10.1063/1674-0068/cjcp2110212
ARTICLES
Efficient selection of linearly independent atomic features for accurate machine learning potentials
Jun-fan Xia; Yao-long Zhang; Bin Jiang
https://doi.org/10.1063/1674-0068/cjcp2109159
ARTICLES
Theoretical investigating mechanisms of drug-resistance generated by mutation-induced changes in influenza viruses
Song Luo; Xiaoyu Zhao; Yihui Wang; Lili Duan
https://doi.org/10.1063/1674-0068/cjcp2110193
ARTICLES
Evaluating first-order molecular properties of delocalized ionic or excited states in molecular aggregates by renormalized excitonic method
Yun-hao Liu; Ke Wang; Hai-bo Ma
https://doi.org/10.1063/1674-0068/cjcp2108133
ARTICLES
The role of hydrogen bond in catalytic triad of serine proteases
Yani Chen; Wanqing Wei; Yanzi Zhou; Daiqian Xie
https://doi.org/10.1063/1674-0068/cjcp2110194
ARTICLES
A new many-body expansion scheme for atomic clusters: Application to nitrogen clusters
Wei Yan; Yong-fa Zhu; Wei-yu Xie; Hong-wei Song; Chao-yang Zhang; Ming-hui Yang
https://doi.org/10.1063/1674-0068/cjcp2109173
ARTICLES
Unbiased fuzzy global optimization of Morse clusters with short-range potential for N ≤ 400
Liping Chen; Linjun Wang
https://doi.org/10.1063/1674-0068/cjcp2110210
ARTICLES
Inhibition mechanism of hydroxyproline-like small inhibitors to disorder HIF-VHL interaction by molecular dynamic simulations and binding free energy calculations
Mingsong Shi; Xin Zhou; Yao Cai; Penghui Li; Dengxue Qin; Xinrong Yan; Meng Du; Shuo Li; Dingguo Xu
https://doi.org/10.1063/1674-0068/cjcp2110198
ARTICLES
Coarse-grained molecular dynamics study based on TorchMD
Peijun Xu; Xiaohong Mou; Qiuhan Guo; Ting Fu; Hong Ren; Guiyan Wang; Yan Li; Guohui Li
https://doi.org/10.1063/1674-0068/cjcp2110218
ARTICLES
State-to-state quantum dynamical study of H + Br2 → HBr + Br reaction
Chenyao Shang; Jun Chen; Xin Xu; Shu Liu; Dong H. Zhang
https://doi.org/10.1063/1674-0068/cjcp2111228
ARTICLES
Brightening of dark excitons in single-walled carbon nanotubes: Investigation by many-body Green’s function theory
Huabing Yin; Yaru Liu; Yuchen Ma
https://doi.org/10.1063/1674-0068/cjcp2110201
ARTICLES
Three-dimensional diabatic potential energy surfaces of thiophenol with neural networks
Chaofan Li; Siting Hou; Changjian Xie
https://doi.org/10.1063/1674-0068/cjcp2110196
ARTICLES
GW/BSE nonadiabatic dynamics simulations on excited-state relaxation processes of zinc phthalocyanine-fullerene dyads: Roles of bridging chemical bonds
Wen-kai Chen; Xin-wei Sun; Qiu Fang; Xiang-yang Liu; Gang-long Cui
https://doi.org/10.1063/1674-0068/cjcp2109162
ARTICLES
Mutants only partially represent characteristics of calcium-release-activated calcium channel gating
Jun Huo; Ben-zhuo Lu; Hao Dong
https://doi.org/10.1063/1674-0068/cjcp2111231
ARTICLES
Nucleation mechanism of iron in an external magnetic field
Yuqing Li; Wenbin Fan; Xi Li; Wei Ren; Yongle Li
https://doi.org/10.1063/1674-0068/cjcp2110199
ARTICLES
Impact of borate on structure of antifreeze glycoproteins
Feng-qin Long; Tan Jin; Ke-li Han; Wei Zhuang
https://doi.org/10.1063/1674-0068/cjcp2107120
ARTICLES
Extensive numerical tests of leapfrog integrator in middle thermostat scheme in molecular simulations
Zhaoxi Sun; Payam Kalhor; Yang Xu; Jian Liu
https://doi.org/10.1063/1674-0068/cjcp2111242
  • Online ISSN 2327-2244
  • Print ISSN 1674-0068

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