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Papers per year
Papers 225
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Adsorption of Polycyclic Aromatic Hydrocarbons and C60 onto Forsterite: C–H Bond Activation by the Schottky Vacancy2022 ACS Earth and Space Chemistry article Physics and Astronomy Advanced Chemical Physics Studies Open access
Dario Campisi, Thanja Lamberts, Nelson Yaw Dzade, Rocco Martinazzo, I. L. ten Kate, Alexander G. G. M. Tielens
11citations -
MiMiC: Multiscale Modeling in Computational Chemistry2020 Frontiers in Molecular Biosciences article Physics and Astronomy Advanced Chemical Physics Studies Open access
Viacheslav Bolnykh, Jógvan Magnus Haugaard Olsen, Simone Meloni, Martin P. Bircher, Emiliano Ippoliti, Paolo Carloni, +1 more
10citations -
Blind prediction of toluene/water partition coefficients using COSMO-RS: results from the SAMPL9 challenge2023 Physical Chemistry Chemical Physics article Physics and Astronomy Advanced Chemical Physics Studies
Thomas Nevolianis, Raja Ahmed, Arnim Hellweg, Michael Diedenhofen, Kai O. Leonhard
9citations -
Phonons from density-functional perturbation theory using the all-electron full-potential linearized augmented plane-wave method FLEUR *2023 Electronic Structure article Physics and Astronomy Advanced Chemical Physics Studies Open access
Christian-Roman Gerhorst, Alexander Neukirchen, Daniel Aaron Klüppelberg, Gustav Bihlmayer, Markus Betzinger, Gregor Michalicek, +2 more
9citations -
Reproducibility of fixed-node diffusion Monte Carlo across diverse community codes: The case of water–methane dimer2025 The Journal of Chemical Physics article Physics and Astronomy Advanced Chemical Physics Studies Open access
Flaviano Della Pia, Benjamin X. Shi, Yasmine S. Al-Hamdani, Dario Alfè, Tyler A. Anderson, Matteo Barborini, +25 more
9citations -
Advancing density functional tight-binding method for large organic molecules through equivariant neural networks2026 Physical Chemistry Chemical Physics article Physics and Astronomy Advanced Chemical Physics Studies Open access
Leonardo Rafael Medrano Sandonas, Mirela Puleva, Zekiye Erarslan, Ricardo Parra Payano, Martin Stöhr, Gianaurelio Cuniberti, +1 more
9citations -
Tensor Train Optimization for Conformational Sampling of Organic Molecules2025 Journal of Chemical Theory and Computation article Physics and Astronomy Advanced Chemical Physics Studies Open access
Christopher Zurek, Ruslan A. Mallaev, Alexander C. Paul, Nils van Staalduinen, Philipp Pracht, Roman Ellerbrock, +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 -
Formation of phosphorus monoxide through the $$\mathbf {P}(^{4}S)+\mathbf {O}_{\mathbf {2}}(^{3}\Sigma ^{-})\rightarrow \mathbf {O}(^{3}P)+\mathbf {PO}(^{2}\Pi )$$ reaction2022 Journal of Molecular Modeling article Physics and Astronomy Advanced Chemical Physics Studies Open access
Alexandre C. R. Gomes, C. M. R. Rocha, Ahren W. Jasper, Breno R. L. Galvão
9citations -
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
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