雜志介紹

Journal Of Chemical Theory And Computation雜志介紹

《Journal Of Chemical Theory And Computation》是一本以English為主的開放獲取國(guó)際優(yōu)秀期刊，中文名稱化學(xué)理論與計(jì)算雜志，本刊主要出版、報(bào)道化學(xué)-PHYSICS, ATOMIC, MOLECULAR & CHEMICAL領(lǐng)域的研究動(dòng)態(tài)以及在該領(lǐng)域取得的各方面的經(jīng)驗(yàn)和科研成果，介紹該領(lǐng)域有關(guān)本專業(yè)的最新進(jìn)展，探討行業(yè)發(fā)展的思路和方法，以促進(jìn)學(xué)術(shù)信息交流，提高行業(yè)發(fā)展。該刊已被國(guó)際權(quán)威數(shù)據(jù)庫SCIE收錄，為該領(lǐng)域相關(guān)學(xué)科的發(fā)展起到了良好的推動(dòng)作用，也得到了本專業(yè)人員的廣泛認(rèn)可。該刊最新影響因子為5.7，最新CiteScore 指數(shù)為9.9。

本刊近期中國(guó)學(xué)者發(fā)表的論文主要有：

• Geometric Deep Learning for Molecular Crystal Structure Prediction

  Author: Kilgour, Michael; Rogal, Jutta; Tuckerman, Mark

• Norm-Conserving 4f-in-Core Pseudopotentials and Basis Sets Optimized for Trivalent Lanthanides (Ln = Ce-Lu)

  Author: Lu, Jun-Bo; Jiang, Xue-Lian; Hu, Han-Shi; Li, Jun

• Block Effective Hamiltonian Theory and Its Application

  Author: Hou, Xiangling; Chen, Feiwu

• Structural and Energetic Origin of Different Product Specificities and Activities for SETD3 and Its Mutants on the Methylation of the fl-Actin H73K Peptide: Insights from a QM/MM Study

  Author: Zhao, Yuan-Yuan; Xu, Xiao-Long; Deng, Hao; Wang, Kang-Ning; Rahman, Adua; Ma, Yue; Shaik, Fathima; Wang, Chun-Mei; Qian, Ping; Guo, Hong

英文介紹

Journal Of Chemical Theory And Computation雜志英文介紹

The Journal of Chemical Theory and Computation invites new and original contributions with the understanding that, if accepted, they will not be published elsewhere. Papers reporting new theories, methodology, and/or important applications in quantum electronic structure, molecular dynamics, and statistical mechanics are appropriate for submission to this Journal. Specific topics include advances in or applications of ab initio quantum mechanics, density functional theory, design and properties of new materials, surface science, Monte Carlo simulations, solvation models, QM/MM calculations, biomolecular structure prediction, and molecular dynamics in the broadest sense including gas-phase dynamics, ab initio dynamics, biomolecular dynamics, and protein folding. The Journal does not consider papers that are straightforward applications of known methods including DFT and molecular dynamics. The Journal favors submissions that include advances in theory or methodology with applications to compelling problems.