Papers matching “density functional accuracy” 83
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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 -
The accuracy of carbon-13 NMR magnetic-shielding tensors calculated using periodic DFT: a case study on the distinction of crystalline serine phases2026 Physical Chemistry Chemical Physics article Chemistry Advanced NMR Techniques and Applications Open access
Kathrin Rübartsch, Leeroy Hendrickx, Ettore Bartalucci, Maksim S. Plekhanov, Mirijam Zobel, Carsten Bolm, +2 more
1citations -
The accuracy of carbon-13 NMR magnetic-shielding tensors calculated using periodic DFT: a case study on the distinction of crystalline serine phases2026 Physical Chemistry Chemical Physics article Chemistry Advanced NMR Techniques and Applications Open access
Kathrin Rübartsch, Leeroy Hendrickx, Ettore Bartalucci, Maksim S. Plekhanov, Mirijam Zobel, Carsten Bolm, +2 more
0citations -
Phonon Spectroscopy in Antimony and Tellurium Oxides2020 The Journal of Physical Chemistry A article Materials Science Solid-state spectroscopy and crystallography Open access
Atefeh Jafari, Benedikt Klobes, I. Sergueev, Duncan H. Moseley, Michael E. Manley, Richard Dronskowski, +11 more
10citations -
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 -
Cosmological simulations of the high-redshift galaxy population adopting a variable stellar initial mass function2026 arXiv (Cornell University) preprint Physics and Astronomy Galaxies: Formation, Evolution, Phenomena Open access
Anna Durrant, Robert A. Crain, Cedric G. Lacey, Joop Schaye, Renske Smit, Andrea Gebek, +12 more
0citations -
Post-processing of the planewave approximation of Schrödinger equations. Part I: linear operators2020 IMA Journal of Numerical Analysis article Physics and Astronomy Advanced Chemical Physics Studies Open access
Éric Cancès, Geneviève Dusson, Yvon Maday, Benjamin Stamm, Martin Vohralı́k
7citations