Search results
- 1.0586410 - ÚOCHB 2025 RIV US eng J - Journal Article
Řezáč, Jan - Kontkanen, Outi Vilhelmiina - Nováček, Martin
Working with benchmark datasets in the Cuby framework.
Journal of Chemical Physics. Roč. 160, č. 20 (2024), č. článku 202501. ISSN 0021-9606. E-ISSN 1089-7690
R&D Projects: GA ČR(CZ) GA22-17063S
Institutional support: RVO:61388963
Keywords : main-group thermochemistry * noncovalent interactions * interaction energies
Impact factor: 4.4, year: 2022
Method of publishing: Open access
https://doi.org/10.1063/5.0203372
Permanent Link: https://hdl.handle.net/11104/0353946 - 2.0582928 - ÚOCHB 2025 RIV US eng J - Journal Article
Pecina, Adam - Fanfrlík, Jindřich - Lepšík, Martin - Řezáč, Jan
SQM2.20: Semiempirical quantum-mechanical scoring function yields DFT-quality protein-ligand binding affinity predictions in minutes.
Nature Communications. Roč. 15, February (2024), č. článku 1127. E-ISSN 2041-1723
Research Infrastructure: e-INFRA CZ II - 90254
Institutional support: RVO:61388963
Keywords : NDDO approximations * free-energies * docking
Impact factor: 16.6, year: 2022
Method of publishing: Open access
https://doi.org/10.1038/s41467-024-45431-8
Permanent Link: https://hdl.handle.net/11104/0350971
Research data: ZENODO - 3.0579582 - ÚOCHB 2024 RIV US eng J - Journal Article
Beran, G. J. O. - Greenwell, C. - Cook, C. - Řezáč, Jan
Improved Description of Intra- and Intermolecular Interactions through Dispersion-Corrected Second-Order Møller-Plesset Perturbation Theory.
Accounts of Chemical Research. Roč. 56, č. 23 (2023), s. 3525-3534. ISSN 0001-4842. E-ISSN 1520-4898
Research Infrastructure: e-INFRA CZ II - 90254
Institutional support: RVO:61388963
Keywords : density functional theory * crystal structure prediction * noncovalent interactions
OECD category: Physical chemistry
Impact factor: 18.3, year: 2022
Method of publishing: Limited access
https://doi.org/10.1021/acs.accounts.3c00578
Permanent Link: https://hdl.handle.net/11104/0348393 - 4.0574076 - ÚOCHB 2024 RIV US eng J - Journal Article
Řezáč, Jan - de la Lande, A.
On the Role of Charge Transfer in Many-Body Non-Covalent Interactions.
ChemPhysChem. Roč. 24, č. 18 (2023), č. článku e202300329. ISSN 1439-4235. E-ISSN 1439-7641
R&D Projects: GA MŠMT(CZ) 8J20FR003
Institutional support: RVO:61388963
Keywords : charge transfer * density functional theory * interaction energy decomposition * many-body interactions * non-covalent interactions
OECD category: Physical chemistry
Impact factor: 2.9, year: 2022
Method of publishing: Open access
https://doi.org/10.1002/cphc.202300329
Permanent Link: https://hdl.handle.net/11104/0344440 - 5.0568443 - ÚOCHB 2024 RIV US eng J - Journal Article
Řezáč, Jan - Stewart, J. J. P.
How well do semiempirical QM methods describe the structure of proteins?
Journal of Chemical Physics. Roč. 158, č. 4 (2023), č. článku 044118. ISSN 0021-9606. E-ISSN 1089-7690
R&D Projects: GA ČR(CZ) GA22-17063S
Institutional support: RVO:61388963
Keywords : quantum-mechanical methods * scoring function * NDDO approximations
OECD category: Physical chemistry
Impact factor: 4.4, year: 2022
Method of publishing: Limited access
https://doi.org/10.1063/5.0135091
Permanent Link: https://hdl.handle.net/11104/0339758 - 6.0558517 - ÚOCHB 2023 RIV GB eng J - Journal Article
Kříž, Kristian - Řezáč, Jan
Non-covalent interactions atlas benchmark data sets 4: σ-hole interactions.
Physical Chemistry Chemical Physics. Roč. 24, č. 24 (2022), s. 14794-14804. ISSN 1463-9076. E-ISSN 1463-9084
R&D Projects: GA ČR(CZ) GA19-13905S; GA MŠMT(CZ) EF16_019/0000729
Research Infrastructure: e-INFRA CZ - 90140
Institutional support: RVO:61388963
Keywords : consistent basis sets * density-functional thermochemistry * generalized gradient approximation
OECD category: Physical chemistry
Impact factor: 3.3, year: 2022
Method of publishing: Limited access
https://doi.org/10.1039/D2CP01600A
Permanent Link: http://hdl.handle.net/11104/0332153 - 7.0558510 - ÚOCHB 2023 RIV GB eng J - Journal Article
Řezáč, Jan
Non-Covalent Interactions Atlas benchmark data sets 5: London dispersion in an extended chemical space.
Physical Chemistry Chemical Physics. Roč. 24, č. 24 (2022), s. 14780-14793. ISSN 1463-9076. E-ISSN 1463-9084
R&D Projects: GA ČR(CZ) GA19-13905S; GA MŠMT(CZ) EF16_019/0000729
Research Infrastructure: e-INFRA CZ - 90140
Institutional support: RVO:61388963
Keywords : consistent basis-sets * plesset perturbation theory * generalized gradient approximation
OECD category: Physical chemistry
Impact factor: 3.3, year: 2022
Method of publishing: Limited access
https://doi.org/10.1039/D2CP01602H
Permanent Link: http://hdl.handle.net/11104/0332147 - 8.0553647 - ÚOCHB 2023 RIV GB eng J - Journal Article
Greenwell, C. - Řezáč, Jan - Beran, G. J. O.
Spin-component-scaled and dispersion-corrected second-order Møller–Plesset perturbation theory: a path toward chemical accuracy.
Physical Chemistry Chemical Physics. Roč. 24, č. 6 (2022), s. 3695-3712. ISSN 1463-9076. E-ISSN 1463-9084
R&D Projects: GA ČR(CZ) GA19-13905S
Research Infrastructure: e-INFRA CZ - 90140
Institutional support: RVO:61388963
Keywords : interaction energies * density functionals * organic molecules
OECD category: Physical chemistry
Impact factor: 3.3, year: 2022
Method of publishing: Limited access
https://doi.org/10.1039/D1CP04922D
Permanent Link: http://hdl.handle.net/11104/0328395 - 9.0541696 - ÚOCHB 2022 RIV GB eng J - Journal Article
Gutten, Ondrej - Jurečka, P. - Tehrani, Zahra Aliakbar - Buděšínský, Miloš - Řezáč, Jan - Rulíšek, Lubomír
Conformational energies and equilibria of cyclic dinucleotides in vacuo and in solution: computational chemistry vs. NMR experiments.
Physical Chemistry Chemical Physics. Roč. 23, č. 12 (2021), s. 7280-7294. ISSN 1463-9076. E-ISSN 1463-9084
R&D Projects: GA ČR(CZ) GA20-08772S
Research Infrastructure: e-INFRA CZ - 90140
Institutional support: RVO:61388963
Keywords : benchmarking * computational chemistry * dihedral angle
OECD category: Physical chemistry
Impact factor: 3.945, year: 2021
Method of publishing: Open access
https://doi.org/10.1039/D0CP05993E
Permanent Link: http://hdl.handle.net/11104/0319224 - 10.0541366 - ÚOCHB 2022 RIV US eng J - Journal Article
Kříž, Kristian - Nováček, M. - Řezáč, Jan
Non-Covalent Interactions Atlas Benchmark Data Sets 3: Repulsive Contacts.
Journal of Chemical Theory and Computation. Roč. 17, č. 3 (2021), s. 1548-1561. ISSN 1549-9618. E-ISSN 1549-9626
R&D Projects: GA ČR(CZ) GA19-13905S; GA MŠMT(CZ) EF16_019/0000729
Institutional support: RVO:61388963
Keywords : non-covalent interactions * benchmark data set * CCSD(T) * repulsive contacts * Pauli repulsion
OECD category: Physical chemistry
Impact factor: 6.578, year: 2021
Method of publishing: Limited access
https://doi.org/10.1021/acs.jctc.0c01341
Permanent Link: http://hdl.handle.net/11104/0318928