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Papers matching “generalized gradient approximation” 24

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Reaction barriers at metal surfaces computed using the random phase approximation: Can we beat DFT in the generalized gradient approximation?
2024 The Journal of Chemical Physics article Physics and Astronomy Advanced Chemical Physics Studies Open access

B. Oudot, Katharina Doblhoff-Dier

16

citations
Density Functional Theory for Molecule–Metal Surface Reactions: When Does the Generalized Gradient Approximation Get It Right, and What to Do If It Does Not
2020 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

86

citations
Improving Molecule-Metal Surface Reaction Networks Using the Meta-Generalized Gradient Approximation: CO2 Hydrogenation
2023 ChemRxiv preprint 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

2

citations
Improving Molecule-Metal Surface Reaction Networks Using the Meta-Generalized Gradient Approximation: CO2 Hydrogenation
2023 ChemRxiv preprint 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

1

citations
Improving Molecule–Metal Surface Reaction Networks Using the Meta-Generalized Gradient Approximation: CO 2 Hydrogenation
2024 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

9

citations
Non-Asymptotic Analysis of Projected Gradient Descent for Physics-Informed Neural Networks
2025 arXiv (Cornell University) preprint Physics and Astronomy Model Reduction and Neural Networks Open access

Jonas Nießen

0

citations
Electronic friction coefficients from the atom-in-jellium model for Z=1–92
2020 Physical review. B./Physical review. B article Physics and Astronomy Advanced Chemical Physics Studies Open access

Joseba Iñaki Juaristi, Jörg Meyer

13

citations
A Semiempirical Method to Detect and Correct DFT-Based Gas-Phase Errors and Its Application in Electrocatalysis
2020 ACS Catalysis article Physics and Astronomy Advanced Chemical Physics Studies Open access

Laura P. Granda‐Marulanda, Alejandra Rendón-Calle, Santiago Builes, Francesc Illas, Marc T. M. Koper, Federico Calle‐Vallejo

135

citations
Quantum Monte Carlo calculations on dissociative chemisorption of H2 + Al(110): Minimum barrier heights and their comparison to DFT values
2020 The Journal of Chemical Physics article Physics and Astronomy Advanced Chemical Physics Studies Open access

Geert–Jan Kroes, Katharina Doblhoff-Dier

26

citations
Fighting Newtonian noise with gradient-based optimization at the Einstein Telescope
2025 Classical and Quantum Gravity article Physics and Astronomy Pulsars and Gravitational Waves Research Open access

Patrick Schillings, J. Erdmann

1

citations
JuliaMolSim/DFTK.jl: v0.2.7
2021 Zenodo (CERN European Organization for Nuclear Research) software Physics and Astronomy Advanced Chemical Physics Studies Open access

Michael F. Herbst, Antoine Levitt, gkemlin, ssirajdine, Deeptendu Santra, Eric J. Berquist, +3 more

0

citations
How Quantum Evolution with Memory is Generated in a Time-Local Way
2021 RWTH Publications (RWTH Aachen) article Physics and Astronomy Quantum Mechanics and Applications Open access

24

citations
How Quantum Evolution with Memory is Generated in a Time-Local Way
2021 Physical Review X article Physics and Astronomy Advanced Thermodynamics and Statistical Mechanics Open access

21

citations
A Noise‐Robust Monte Carlo Method for Electric Field Calculations in EMC3
2026 Contributions to Plasma Physics article Physics and Astronomy Magnetic confinement fusion research Open access

William De Deyn, Vince Maes, Giovanni Samaey

0

citations
A noise-robust Monte Carlo method for electric field calculations in EMC3
2025 arXiv (Cornell University) preprint Physics and Astronomy Magnetic confinement fusion research Open access

William De Deyn, Ruben De Wolf, Vince Maes, Giovanni Samaey

0

citations
3D in‐system calibration method for PET detectors
2024 Medical Physics article Physics and Astronomy Radiation Detection and Scintillator Technologies Open access

Yannick Kuhl, Florian Mueller, Julian Thull, Stephan Naunheim, David Schug, Volkmar Schulz

6

citations
Constructing Mixed Density Functionals for Describing Dissociative Chemisorption on Metal Surfaces: Basic Principles
2023 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

9

citations
Simulating the circumstellar H2CO and CH3OH chemistry of young stellar objects using a spherical physical-chemical model
2020 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

3

citations
Limits of BOSS DFT: O2 + Al(111) Dynamics on a Screened Hybrid Van der Waals DFT Potential Energy Surface
2025 The Journal of Physical Chemistry C article Physics and Astronomy Advanced Chemical Physics Studies Open access

Robert A. B. van Bree, Geert–Jan Kroes

2

citations
Extending the Quantum Memory Matrix to Dark Energy: Residual Vacuum Imprint and Slow-Roll Entropy Fields
2025 Preprints.org preprint Physics and Astronomy Cosmology and Gravitation Theories Open access

Florian Neukart, V. M. Vinokur

1

citations
Performance of TDDFT Vertical Excitation Energies of Core‐Substituted Naphthalene Diimides
2020 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

34

citations
Assessing density functionals for describing methane dissociative chemisorption on Pt(110)-(2×1) surface
2021 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

6

citations
O2 Dissociation on Cu(111) Dynamics on a Novel Screened Hybrid van der Waals DFT Potential Energy Surface
2024 The Journal of Physical Chemistry C article Physics and Astronomy Advanced Chemical Physics Studies Open access

Robert A. B. van Bree, Geert–Jan Kroes

3

citations
Accelerating fundamental components of a quantum chemical multilevel workflow by means of GPU offloading
2026 RWTH Publications (RWTH Aachen) dissertation Physics and Astronomy Advanced Chemical Physics Studies Open access

Pit Steinbach

0

citations

24 results