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Papers per year
Papers 225
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LOBSTER : Local orbital projections, atomic charges, and chemical‐bonding analysis from projector‐augmented‐wave‐based density‐functional theory2020 Journal of Computational Chemistry article Physics and Astronomy Advanced Chemical Physics Studies Open access
Ryky Nelson, Christina Ertural, Janine George, Volker L. Deringer, Geoffroy Hautier, Richard Dronskowski
1,585citations -
CREST—A program for the exploration of low-energy molecular chemical space2024 The Journal of Chemical Physics article Physics and Astronomy Advanced Chemical Physics Studies Open access cited by 2 patents
Philipp Pracht, Stefan Grimme, Christoph Bannwarth, Fabian Bohle, Sebastian Ehlert, Gereon Feldmann, +7 more
573citations -
Understanding chemical reactivity using the activation strain model2020 Nature Protocols article Physics and Astronomy Advanced Chemical Physics Studies Open access cited by 1 patent
Pascal Vermeeren, Stephanie C. C. van der Lubbe, Célia Fonseca Guerra, F. Matthias Bickelhaupt, Trevor A. Hamlin
329citations -
Density Functional Theory for Molecule–Metal Surface Reactions: When Does the Generalized Gradient Approximation Get It Right, and What to Do If It Does Not2020 The Journal of Physical Chemistry Letters article Physics and Astronomy Advanced Chemical Physics Studies Open access
Egidius W. F. Smeets, Stefan Vuckovic, Katharina Doblhoff-Dier, Geert–Jan Kroes
86citations -
The DIRAC code for relativistic molecular calculations2020 LillOA (Université de Lille (University Of Lille)) article Physics and Astronomy Advanced Chemical Physics Studies Open access
Trond Saue, Radovan Bast, André Severo Pereira Gomes, Hans Jørgen Aa. Jensen, Lucas Visscher, I. Agustín Aucar, +20 more
83citations -
Drug Design in the Exascale Era: A Perspective from Massively Parallel QM/MM Simulations2023 Journal of Chemical Information and Modeling article Physics and Astronomy Advanced Chemical Physics Studies Open access
Bharath Raghavan, Mirko Paulikat, Katya Ahmad, Lara Callea, Andrea Rizzi, Emiliano Ippoliti, +4 more
58citations -
Quantum Chemistry Common Driver and Databases (QCDB) and Quantum Chemistry Engine (QCE ngine ): Automation and interoperability among computational chemistry programs2021 The Journal of Chemical Physics article Physics and Astronomy Advanced Chemical Physics Studies Open access
Daniel G. A. Smith, Annabelle T. Lolinco, Zachary L. Glick, Jiyoung Lee, Asem Alenaizan, Taylor Barnes, +42 more
52citations -
Predicting solvation free energies for neutral molecules in any solvent with openCOSMO-RS2024 Fluid Phase Equilibria article Physics and Astronomy Advanced Chemical Physics Studies Open access
Simon Müller, Thomas Nevolianis, Miquel García‐Ratés, Christoph Riplinger, Kai O. Leonhard, Irina V. Smirnova
41citations
Most active Aachen authors
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Christoph Bannwarth 19,911 citations overall22 papers
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Kai O. Leonhard 4,437 citations overall21 papers
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Richard Dronskowski 34,318 citations overall16 papers
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Geert–Jan Kroes 14,367 citations overall15 papers
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Arne Lüchow 1,732 citations overall13 papers
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Jörg Meyer 2,571 citations overall12 papers
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Nick Gerrits 1,840 citations overall10 papers
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Pit Steinbach 819 citations overall10 papers
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Katharina Doblhoff-Dier 1,478 citations overall9 papers
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Wassja A. Kopp 1,351 citations overall9 papers
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Ryky Nelson 2,115 citations overall8 papers
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Mark F. Somers 1,615 citations overall8 papers
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Thomas Nevolianis 195 citations overall8 papers
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Célia Fonseca Guerra 25,480 citations overall7 papers
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Peter C. Müller 829 citations overall7 papers