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Papers matching “density functional accuracy” 15

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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
Acceleration of semi-empirical electronic structure theory calculations on consumer-grade GPUs using mixed precision density matrix purification
2025 ChemRxiv preprint Physics and Astronomy Advanced Chemical Physics Studies Open access

Pit Steinbach, Christoph Bannwarth

0

citations
Acceleration of semi-empirical electronic structure theory calculations on consumer-grade GPUs using mixed precision density matrix purification
2025 ChemRxiv preprint Physics and Astronomy Advanced Chemical Physics Studies Open access

Pit Steinbach, Christoph Bannwarth

0

citations
Graphene at Liquid Copper Catalysts: Atomic-Scale Agreement of Experimental and First-Principles Adsorption Height
2022 ChemRxiv preprint Materials Science Graphene research and applications Open access

Hao Gao, Valentina Belova, Francesco La Porta, Santiago Cingolani, Mie Andersen, Mehdi Saedi, +6 more

3

citations
Cosmological simulations of the high-redshift galaxy population adopting a variable stellar initial mass function
2026 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

0

citations
Quantum tomography of magnons using Brillouin light scattering
2023 arXiv (Cornell University) preprint Physics and Astronomy Mechanical and Optical Resonators Open access

Sanchar Sharma, Silvia Viola Kusminskiy, Victor A. S. V. Bittencourt

0

citations
Mitigating shot noise in local overlapping quantum tomography with semidefinite programming
2025 arXiv (Cornell University) preprint Computer Science Quantum Computing Algorithms and Architecture Open access

David Dechant, Yash J. Patel, Jordi Tura

0

citations
Rank Bounds for Approximating Gaussian Densities in the Tensor-Train Format
2020 arXiv (Cornell University) preprint Mathematics Tensor decomposition and applications Open access

Lars Grasedyck, Robert Scheichl

1

citations
Mechanism of Alkene Skeletal Isomerization in Zeolites Revealed by Coupled-Cluster Accurate Free-Energy Simulations
2026 ChemRxiv preprint Physics and Astronomy Advanced Chemical Physics Studies

Chintu Das, Merlin Haaf, GiovanniMaria Piccini

0

citations
Optimal Weight Scheme for Fusion-Assisted Cooperative Multi-Monostatic Object Localization in 6G Networks
2024 arXiv (Cornell University) preprint Engineering Indoor and Outdoor Localization Technologies Open access

Maximiliano Rivera Figueroa, Pradyumna Kumar Bishoyi, Marina Petrova

0

citations
Euclid preparation. XCII. Controlling angular systematics in the Euclid spectroscopic galaxy sample
2025 arXiv (Cornell University) preprint Physics and Astronomy Galaxies: Formation, Evolution, Phenomena Open access

C. Gouin, Pierluigi Monaco, M.Y Elkhashab, J. Salvalaggio, E. Sefusatti, Claudia M. Scarlata, +77 more

0

citations
3D reconstruction of ultra-high resolution neurotransmitter receptor atlases in human and non-human primate brains
2022 bioRxiv (Cold Spring Harbor Laboratory) preprint Computer Science Medical Image Segmentation Techniques Open access

Thomas Funck, Konrad Wagstyl, Claude Lepage, Mona Omidyeganeh, P.-J. Toussaint, Katrin Amunts, +3 more

6

citations
Influence of adversarial training on super-resolution turbulence reconstruction
2023 arXiv (Cornell University) preprint Physics and Astronomy Model Reduction and Neural Networks Open access

Ludovico Nista, Christoph Schumann, Mathis Bode, Temistocle Grenga, Jonathan F. MacArt, Antonio Attili, +1 more

0

citations
To Be or Not to Be: The Elusive Nature of Wheland-type Intermediates in Zeolite-Catalyzed Aromatic Alkylation Revealed by CCSD(T)-quality Metadynamics
2026 ChemRxiv preprint Chemistry Zeolite Catalysis and Synthesis Open access

Chintu Das, Princy Jarngal, Fabian Berger, GiovanniMaria Piccini

0

citations

15 results