Journal of Chemical Theory and Computation

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Journal description

Title Titel
Journal of Chemical Theory and Computation
 
e-ISSN
1549-9626
 
ISSN
1549-9618
 
Publisher Herausgeber
AMER CHEMICAL SOC
 

Publications Publikationen

Results 1-11 of 11 (Search time: 0.002 seconds).

PreviewAuthor(s)TitleTypeIssue Date
1Hummel, Felix Finite Temperature Coupled Cluster Theories for Extended SystemsArtikel Article 2018
2Tran, Fabien ; Blaha, Peter ; Schwarz, Karlheinz How Close Are the Slater and Becke-Roussel Potentials in Solids?Artikel Article 2015
3Borlido, Pedro ; Aull, Thorsten ; Huran, Ahmad W. ; Tran, Fabien ; Marques, Miguel A. L. ; Botti, Silvana Large-Scale Benchmark of Exchange-Correlation Functionals for the Determination of Electronic Band Gaps of SolidsArtikel Article 2019
4Hummel-2023-Journal of Chemical Theory and Computation-vor.pdf.jpgHummel, Felix On the chemical potential of many-body perturbation theory in extended systemsArticle Artikel 14-Mar-2023
5Cheng, Jin ; Yu, Kuang ; Libisch, Florian ; Dieterich, Johannes M. ; Carter, Emily A. Potential Functional Embedding Theory at the Correlated Wave Function Level, Part II: Error Sources and Performance TestsArtikel Article 2017
6Cheng, Jin ; Libisch, Florian ; Yu, Kuang ; Chen, Mohan ; Dieterich, Johannes M. ; Carter, Emily Potential Functional Embedding Theory at the Correlated Wave Function Level. 1. Mixed Basis Set EmbeddingArtikel Article 14-Mar-2017
7Hartl, Benedikt ; Sharma, Shubham ; Brügner, Oliver ; Mertens, Stijn F. L. ; Walter, Michael ; Kahl, Gerhard Reliable Computational Prediction of the Supramolecular Ordering of Complex Molecules under Electrochemical ConditionsArtikel Article 2020
8Hummel, Felix ; Grüneis, Andreas ; Kresse, Georg ; Ziesche, Paul Screened exchange corrections to the random phase approximation from many-body perturbation theoryArtikel Article 2019
9Kovacs, Peter ; Tran, Fabien ; Hanbury, Allan ; Madsen, Georg Kent Hellerup Similarity Clustering for Representative Sets of Inorganic Solids for Density Functional TestingArticle Artikel 11-Jan-2022
10Fernández, Israel ; Bickelhaupt, F Matthias ; Svatunek, Dennis Unraveling the Bürgi-Dunitz Angle with Precision: The Power of a Two-Dimensional Energy Decomposition AnalysisArticle Artikel 4-Oct-2023
11Borlido, Pedro ; Doumont, Jan ; Tran, Fabien ; Marques, Miguel A. L. ; Botti, Silvana Validation of Pseudopotential Calculations for the Electronic Band Gap of SolidsArtikel Article 2020