Papers matching “generalized gradient approximation” 17
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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 -
Improving Molecule–Metal Surface Reaction Networks Using the Meta-Generalized Gradient Approximation: CO 2 Hydrogenation2024 The Journal of Physical Chemistry C article Physics and Astronomy Advanced Chemical Physics Studies Open access
Yuxiang Cai, Roel Michiels, Federica De Luca, Erik Cornelis Neyts, Xin Cheng Tu, Annemie Bogaerts, +1 more
9citations -
Constructing Mixed Density Functionals for Describing Dissociative Chemisorption on Metal Surfaces: Basic Principles2023 The Journal of Physical Chemistry A article Physics and Astronomy Advanced Chemical Physics Studies Open access
Théophile Tchakoua, Youri van Nies, Rebecca F. A. van den Elshout, Bart A. B. van Boxmeer, Saskia P. Poort, Michelle G. Ackermans, +10 more
9citations -
Simulating the circumstellar H2CO and CH3OH chemistry of young stellar objects using a spherical physical-chemical model2020 Astronomy and Astrophysics article Physics and Astronomy Astrophysics and Star Formation Studies Open access
Guido Fuchs, Daniel Witsch, Doris Herberth, Marie Kempkes, B. Stanclik, J. Chantzos, +3 more
3citations -
Performance of TDDFT Vertical Excitation Energies of Core‐Substituted Naphthalene Diimides2020 Journal of Computational Chemistry article Physics and Astronomy Advanced Chemical Physics Studies Open access
Ayush Kumar Narsaria, Trevor A. Hamlin, Andreas W. Ehlers, Célia Fonseca Guerra, Koop Lammertsma, F. Matthias Bickelhaupt
34citations -
Assessing density functionals for describing methane dissociative chemisorption on Pt(110)-(2×1) surface2021 Chinese Journal of Chemical Physics article Physics and Astronomy Advanced Chemical Physics Studies Open access
Fenfei Wei, Egidius W. F. Smeets, Johannes Voss, Geert–Jan Kroes, Sen Lin, Hua Guo
6citations
17 results