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Journal of Chemical Theory and Computation

Journal Title

  • Journal of Chemical Theory and Computation

ISSN

  • E 1549-9626 | P 1549-9618 | 1549-9626 | 1549-9618

Publisher

  • American Chemical Society
  • ACS

Listed on(Coverage)

JCR2005-2019
SJR2006-2019
CiteScore2011-2019
SCI2010-2019
SCIE2010-2021
CC2016-2021
SCOPUS2017-2020
MEDLINE2016-2021
EMBASE2016-2020

Active

  • Active

    based on the information

    • SCOPUS:2020-10

Country

  • USA

Aime & Scopes

  • The Journal of Chemical Theory and Computation publishes papers reporting new theories, methodology, and/or important applications in quantum electronic structure, molecular dynamics, and statistical mechanics. 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.

Homepage

Article List

1 - 7 out of 7 results.

SCIESCOPUS
Machine Learning Approach for Describing Water OH Stretch Vibrations

Kwac, Kijeong; Freedman, Holly; Cho, Minhaeng

ArticleIssue Date2021CitationJOURNAL OF CHEMICAL THEORY AND COMPUTATION, v.17, no.10, pp.6353 - 6365PublisherAMER CHEMICAL SOC
SCIESCOPUS
SchNetPack: A Deep Learning Toolbox For Atomistic Systems

Schutt, K. T.; Kessel, P.; Gastegger, M.; Nicoli, K. A.; Tkatchenko, A.; Muller, K. -R

ArticleIssue Date2019CitationJOURNAL OF CHEMICAL THEORY AND COMPUTATION, v.15, no.1, pp.448 - 455PublisherAMER CHEMICAL SOC
SCIESCOPUS
Many-Body Descriptors for Predicting Molecular Properties with Machine Learning: Analysis of Pairwise and Three-Body Interactions in Molecules

Pronobis, Wiktor; Tkatchenko, Alexandre; Mueller, Klaus-Robert

ArticleIssue Date2018CitationJOURNAL OF CHEMICAL THEORY AND COMPUTATION, v.14, no.6, pp.2991 - 3003PublisherAMER CHEMICAL SOC
SCIESCOPUS
Distributed Multipolar Expansion Approach to Calculation of Excitation Energy Transfer Couplings

Blasiak, Bartosz; Maj, Michal; Cho, Minhaeng; Gora, Robert W.

ArticleIssue Date2015CitationJOURNAL OF CHEMICAL THEORY AND COMPUTATION, v.11, no.7, pp.3259 - 3266PublisherAMER CHEMICAL SOC
SCIESCOPUS
Assessment and Validation of Machine Learning Methods for Predicting Molecular Atomization Energies

Hansen, Katja; Montavon, Gregoire; Biegler, Franziska; Fazli, Siamac; Rupp, Matthias; Scheffler, Matthias; von Lilienfeld, O. Anatole; Tkatchenko, Alexandre; Mueller, Klaus-Robert

ArticleIssue Date2013CitationJOURNAL OF CHEMICAL THEORY AND COMPUTATION, v.9, no.8, pp.3404 - 3419PublisherAMER CHEMICAL SOC
SCIESCOPUS
Direct Calculations of Mid- and Near-IR Absorption and Circular Dichroism Spectra of Chiral Molecules Using QM/MM Molecular Dynamics Simulation Method

Choi, Jun-Ho; Cho, Minhaeng

ArticleIssue Date2011CitationJOURNAL OF CHEMICAL THEORY AND COMPUTATION, v.7, no.12, pp.4097 - 4103PublisherAMER CHEMICAL SOC
SCIESCOPUS
Large Protein Dynamics Described by Hierarchical-Component Mode Synthesis

Kim, Jae-In; Na, Sungsoo; Eom, Kilho

ArticleIssue Date2009CitationJOURNAL OF CHEMICAL THEORY AND COMPUTATION, v.5, no.7, pp.1931 - 1939PublisherAMER CHEMICAL SOC
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