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	Journal of chemical theory and computation: JCTC
	Common abbreviations: J Chem Theory Comput [DE-600] J Chem Theory Comput [dnlm] J Chem Theory Comput [iso]

Type:	journal
DDC:	610
Keywords(s):	Quantenchemie, Molekulardynamik, Statistische Mechanik, Theoretische Chemie, Computational chemistry, Physical and Theoretical Chemistry, Computer Science Applications
ISSN(s):	1549-9618, 1549-9626
Publisher:	[Verlag nicht ermittelbar] : Washington, DC 2004-
Country:	United States of America
Appears:	print, online
ID:	PERI:(DE-600)2166976-4

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Database coverage:
; Clarivate Analytics Master Journal List ; Current Contents - Physical, Chemical and Earth Sciences ; Essential Science Indicators ; IF >= 5 ; JCR ; SCOPUS ; Science Citation Index Expanded ; Web of Science Core Collection

Recent Publications

All known publications ...
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http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png Journal Article Roy, I. S.RWTH* ; Krep, L.RWTH* ; Mudimu, E.RWTH* ; Towara, M. ; Leonhard, K. (Corresponding author)RWTH*
Automatic Differentiation for Enhanced Potential Energy Surface Navigation: Improved Minimum and Transition State Search in Molecular Dynamics
Journal of chemical theory and computation : JCTC (2026) [10.1021/acs.jctc.6c00163]2026   BibTeX | EndNote: XML, Text | RIS

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png Journal Article Bröcker, F.RWTH* ; Heinz, M. V.RWTH* ; Lüchow, A. (Corresponding author)RWTH*
Beyond Brillouin’s Theorem: On the Importance of Single Excitations in Jastrow-Correlated Wave Functions
Journal of chemical theory and computation : JCTC 22(3), 1381-1389 (2026) [10.1021/acs.jctc.5c02017]2026   BibTeX | EndNote: XML, Text | RIS

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png Journal Article Bertalan, É.RWTH* ; Rodrigues, M. J. ; Walter, D. ; Schertler, G. F. X. ; Bondar, A.-N. (Corresponding author)
DNET: A Graph-Based Tool and Workflow for Dynamic Hydrogen-Bond Networks and Applications for Visual Rhodopsins
Journal of chemical theory and computation : JCTC 22(2), 1092-1110 (2026) [10.1021/acs.jctc.5c01366]2026   BibTeX | EndNote: XML, Text | RIS

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png Journal Article Warda, K.RWTH* ; Macke, E. ; Timrov, I. ; Colombi Ciacchi, L. ; Kowalski, P. M. (Corresponding author)RWTH*
Getting the Manifold Right: The Crucial Role of Orbital Resolution in DFT+U for Mixed d–f Electron Compounds
Journal of chemical theory and computation : JCTC (2026) [10.1021/acs.jctc.5c01406]2026     Files BibTeX | EndNote: XML, Text | RIS

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png Journal Article Barrera, Y.RWTH* ; Rocha-Rinza, T. ; Mulks, F. F.RWTH* ; Ayers, P. W. ; Anderson, J. S. M. (Corresponding author)
The Grand Canonical General-Purpose Reactivity Indicator: A Conceptual DFT Approach to Predict Molecular Reactivity and Experimental Electrophilicity and Nucleophilicity Scales
Journal of chemical theory and computation : JCTC 42, 12508-12522 (2025) [10.1021/acs.jctc.5c00849]2025     Files BibTeX | EndNote: XML, Text | RIS

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png Journal Article Pauls, M.RWTH* ; Kubelka, J. ; Plückhahn, F. ; Bannwarth, C. N. (Corresponding author)RWTH*
An Efficient Exciton Coupling Scheme Based on Simplified Time-Dependent Density Functional Theory
Journal of chemical theory and computation : JCTC 21(14), 7002-7016 (2025) [10.1021/acs.jctc.4c01788]2025   BibTeX | EndNote: XML, Text | RIS

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png Journal Article Steinbach, P.RWTH* ; Bannwarth, C. N. (Corresponding author)RWTH*
Acceleration of Semiempirical Electronic Structure Theory Calculations on Consumer-Grade GPUs Using Mixed-Precision Density Matrix Purification
Journal of chemical theory and computation : JCTC 21(15), 7335-7351 (2025) [10.1021/acs.jctc.5c00262]2025   BibTeX | EndNote: XML, Text | RIS

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png Journal Article Zurek, C.RWTH* ; Mallaev, R. A. ; Paul, A. C. ; van Staalduinen, N.RWTH* ; Pracht, P. ; Ellerbrock, R. (Corresponding author) ; Bannwarth, C. N. (Corresponding author)RWTH*
Tensor Train Optimization for Conformational Sampling of Organic Molecules
Journal of chemical theory and computation 21(3), 1459-1475 (2025) [10.1021/acs.jctc.4c01275]2025   BibTeX | EndNote: XML, Text | RIS

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png Journal Article Fleck, M.RWTH* ; Kopp, W. A.RWTH* ; Viswanathan, N.RWTH* ; Hansen, N. ; Gross, J.RWTH* ; Leonhard, K. (Corresponding author)RWTH*
Efficient Generation of Torsional Energy Profiles by Multifidelity Gaussian Processes for Hindered Rotor Corrections
Journal of chemical theory and computation : JCTC 20(17), 7574-7585 (2024) [10.1021/acs.jctc.4c00475]2024   BibTeX | EndNote: XML, Text | RIS

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png Journal Article Brozos, C. ; Rittig, J. G.RWTH* ; Bhattacharya, S. ; Akanny, E. ; Kohlmann, C. ; Mitsos, A. (Corresponding author)RWTH*
Predicting the Temperature Dependence of Surfactant CMCs Using Graph Neural Networks
Journal of chemical theory and computation : JCTC 20(13), 5695-5707 (2024) [10.1021/acs.jctc.4c00314]2024   BibTeX | EndNote: XML, Text | RIS

All known publications ...
Download: BibTeX | EndNote XML,  Text | RIS |