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Physical Chemistry Chemical Physics : PCCP
|
September 25, 2024
Heteroatom-vacancy centres in molecular nanodiamonds: a computational study of organic molecules possessing triplet ground states through σ-overlap
Colette Maya Macarios, Jiří Pittner, Viki Kumar Prasad, et al.
Physical Chemistry Chemical Physics : PCCP
|
January 16, 2024
Applications of noisy quantum computing and quantum error mitigation to "adamantaneland": a benchmarking study for quantum chemistry
Viki Kumar Prasad, Freeman Cheng, Ulrich Fekl, et al.
Journal of Chemical Theory and Computation
|
March 21, 2022
Fast and Accurate Quantum Mechanical Modeling of Large Molecular Systems Using Small Basis Set Hartree-Fock Methods Corrected with Atom-Centered Potentials
Viki Kumar Prasad, Alberto Otero-de-la-Roza, Gino A DiLabio
Scientific Data
|
January 23, 2019
PEPCONF, a diverse data set of peptide conformational energies
Viki Kumar Prasad, Alberto Otero-de-la-Roza, Gino A DiLabio
Journal of Chemical Theory and Computation
|
December 21, 2017
Atom-Centered Potentials with Dispersion-Corrected Minimal-Basis-Set Hartree-Fock: An Efficient and Accurate Computational Approach for Large Molecular Systems
Viki Kumar Prasad, Alberto Otero-de-la-Roza, Gino A DiLabio
Journal of Chemical Theory and Computation
|
April 12, 2022
Small-Basis Set Density-Functional Theory Methods Corrected with Atom-Centered Potentials
Viki Kumar Prasad, Alberto Otero-de-la-Roza, Gino A DiLabio
Journal of Chemical Information and Modeling
|
March 12, 2026
Parametrized Quantum Circuit Learning for Quantum Chemical Applications
Grier M Jones, Viki Kumar Prasad, Ulrich Fekl, et al.
Scientific Data
|
November 24, 2021
BSE49, a diverse, high-quality benchmark dataset of separation energies of chemical bonds
Viki Kumar Prasad, M Hossein Khalilian, Alberto Otero-de-la-Roza, et al.
Journal of Chemical Theory and Computation
|
December 16, 2021
BH9, a New Comprehensive Benchmark Data Set for Barrier Heights and Reaction Energies: Assessment of Density Functional Approximations and Basis Set Incompleteness Potentials
Viki Kumar Prasad, Zhipeng Pei, Simon Edelmann, et al.
Journal of Chemical Theory and Computation
|
May 13, 2022
Correction to "BH9, a New Comprehensive Benchmark Data Set for Barrier Heights and Reaction Energies: Assessment of Density Functional Approximations and Basis Set Incompleteness Potentials"
Viki Kumar Prasad, Zhipeng Pei, Simon Edelmann, et al.
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of 2
Search research articles
Search
Showing results (1-10 of 11) with videos related to
Sort By:
Page
of 2
Physical Chemistry Chemical Physics : PCCP
|
September 25, 2024
Heteroatom-vacancy centres in molecular nanodiamonds: a computational study of organic molecules possessing triplet ground states through σ-overlap
Colette Maya Macarios, Jiří Pittner, Viki Kumar Prasad, et al.
Physical Chemistry Chemical Physics : PCCP
|
January 16, 2024
Applications of noisy quantum computing and quantum error mitigation to "adamantaneland": a benchmarking study for quantum chemistry
Viki Kumar Prasad, Freeman Cheng, Ulrich Fekl, et al.
Journal of Chemical Theory and Computation
|
March 21, 2022
Fast and Accurate Quantum Mechanical Modeling of Large Molecular Systems Using Small Basis Set Hartree-Fock Methods Corrected with Atom-Centered Potentials
Viki Kumar Prasad, Alberto Otero-de-la-Roza, Gino A DiLabio
Scientific Data
|
January 23, 2019
PEPCONF, a diverse data set of peptide conformational energies
Viki Kumar Prasad, Alberto Otero-de-la-Roza, Gino A DiLabio
Journal of Chemical Theory and Computation
|
December 21, 2017
Atom-Centered Potentials with Dispersion-Corrected Minimal-Basis-Set Hartree-Fock: An Efficient and Accurate Computational Approach for Large Molecular Systems
Viki Kumar Prasad, Alberto Otero-de-la-Roza, Gino A DiLabio
Journal of Chemical Theory and Computation
|
April 12, 2022
Small-Basis Set Density-Functional Theory Methods Corrected with Atom-Centered Potentials
Viki Kumar Prasad, Alberto Otero-de-la-Roza, Gino A DiLabio
Journal of Chemical Information and Modeling
|
March 12, 2026
Parametrized Quantum Circuit Learning for Quantum Chemical Applications
Grier M Jones, Viki Kumar Prasad, Ulrich Fekl, et al.
Scientific Data
|
November 24, 2021
BSE49, a diverse, high-quality benchmark dataset of separation energies of chemical bonds
Viki Kumar Prasad, M Hossein Khalilian, Alberto Otero-de-la-Roza, et al.
Journal of Chemical Theory and Computation
|
December 16, 2021
BH9, a New Comprehensive Benchmark Data Set for Barrier Heights and Reaction Energies: Assessment of Density Functional Approximations and Basis Set Incompleteness Potentials
Viki Kumar Prasad, Zhipeng Pei, Simon Edelmann, et al.
Journal of Chemical Theory and Computation
|
May 13, 2022
Correction to "BH9, a New Comprehensive Benchmark Data Set for Barrier Heights and Reaction Energies: Assessment of Density Functional Approximations and Basis Set Incompleteness Potentials"
Viki Kumar Prasad, Zhipeng Pei, Simon Edelmann, et al.
Page
of 2