Search results
- 1.0584968 - ÚOCHB 2025 RIV US eng J - Journal Article
Chamorro, Victor Cruces - Jungwirth, Pavel - Martinez-Seara, Hector
Building Water Models Compatible with Charge Scaling Molecular Dynamics.
Journal of Physical Chemistry Letters. Roč. 15, č. 10 (2024), s. 2922-2928. ISSN 1948-7185
EU Projects: European Commission(XE) 101095957 - Q-SCALING
Institutional support: RVO:61388963
Keywords : diffusion-coefficients * potential functions * temperature
Impact factor: 5.7, year: 2022
Method of publishing: Open access
https://doi.org/10.1021/acs.jpclett.4c00344
Permanent Link: https://hdl.handle.net/11104/0352755File Download Size Commentary Version Access 10.1021acs.jpclett.4c00344.pdf 0 2.3 MB Publisher’s postprint open-access - 2.0584482 - ÚOCHB 2025 RIV US eng J - Journal Article
Kalvoda, Tadeáš - Martinek, Tomáš - Jungwirth, Pavel - Rulíšek, Lubomír
Hydration numbers of biologically relevant divalent metal cations from ab initio molecular dynamics and continuum solvation methods.
Journal of Chemical Physics. Roč. 160, č. 8 (2024), č. článku 084308. ISSN 0021-9606. E-ISSN 1089-7690
R&D Projects: GA ČR(CZ) GA23-05940S
EU Projects: European Commission(XE) 101095957 - Q-SCALING
Research Infrastructure: e-INFRA CZ II - 90254
Institutional support: RVO:61388963
Keywords : absorption fine-structure * aqueous-solution * neutron-diffraction
Impact factor: 4.4, year: 2022
Method of publishing: Limited access
https://doi.org/10.1063/5.0192024
Permanent Link: https://hdl.handle.net/11104/0352388File Download Size Commentary Version Access 10.10635.0192024.pdf 0 4.9 MB Publisher’s postprint require - 3.0583433 - ÚOCHB 2025 RIV US eng J - Journal Article
Nemirovich, Tatiana - Young, B. - Březina, Kryštof - Mason, Philip E. - Seidel, R. - Stemer, D. - Winter, B. - Jungwirth, Pavel - Bradforth, S. E. - Schewe, Hanns Christian
Stability and Reactivity of Aromatic Radical Anions in Solution with Relevance to Birch Reduction.
Journal of the American Chemical Society. Roč. 146, č. 12 (2024), s. 8043-8057. ISSN 0002-7863. E-ISSN 1520-5126
EU Projects: European Commission(XE) 101095957 - Q-SCALING
Institutional support: RVO:61388963
Keywords : generalized gradient approximation * state perturbation-theory * photoelectron-spectroscopy
Impact factor: 15, year: 2022
Method of publishing: Open access
https://doi.org/10.1021/jacs.3c11655
Permanent Link: https://hdl.handle.net/11104/0351414File Download Size Commentary Version Access 10.1021jacs.3c11655.pdf 0 5 MB Publisher’s postprint open-access - 4.0581785 - ÚOCHB 2025 RIV GB eng J - Journal Article
Mason, Philip E. - Martinek, Tomáš - Fábián, Balázs - Vazdar, M. - Jungwirth, Pavel - Ticháček, Ondřej - Duboué-Dijon, E. - Martinez-Seara, Hector
Hydration of biologically relevant tetramethylammonium cation by neutron scattering and molecular dynamics.
Physical Chemistry Chemical Physics. Roč. 26, č. 4 (2024), s. 3208-3218. ISSN 1463-9076. E-ISSN 1463-9084
R&D Projects: GA ČR(CZ) GA19-19561S
EU Projects: European Commission(XE) 101095957 - Q-SCALING
Research Infrastructure: e-INFRA CZ II - 90254
Institutional support: RVO:61388963
Keywords : X-ray-scattering * aqueous-solutions * water-structure
Impact factor: 3.3, year: 2022
Method of publishing: Open access
https://doi.org/10.1039/D3CP05449G
Permanent Link: https://hdl.handle.net/11104/0349920File Download Size Commentary Version Access 10.1039D3CP05449G.pdf 0 3 MB Publisher’s postprint open-access
Research data: ILL - 5.0577750 - ÚOCHB 2024 RIV NL eng J - Journal Article
Ticháček, Ondřej - Mistrík, P. - Jungwirth, Pavel
From the outer ear to the nerve: A complete computer model of the peripheral auditory system.
Hearing Research. Roč. 440, December (2023), č. článku 108900. ISSN 0378-5955. E-ISSN 1878-5891
EU Projects: European Commission(XE) 101095957 - Q-SCALING
Institutional support: RVO:61388963
Keywords : computer modeling * peripheral auditory system * hair cell specialization * ribbon synapse * auditory nerve * cochlear amplifier * mechano-electrical transduction
OECD category: Computer sciences, information science, bioinformathics (hardware development to be 2.2, social aspect to be 5.8)
Impact factor: 2.8, year: 2022
Method of publishing: Limited access
https://doi.org/10.1016/j.heares.2023.108900
Permanent Link: https://hdl.handle.net/11104/0346864File Download Size Commentary Version Access 10.1016j.heares.2023.108900.pdf 0 3.6 MB Publisher’s postprint require
Research data: GitHub - 6.0577715 - ÚOCHB 2024 RIV US eng J - Journal Article
Košťál, Vojtěch - Jungwirth, Pavel - Martinez-Seara, Hector
Nonaqueous Ion Pairing Exemplifies the Case for Including Electronic Polarization in Molecular Dynamics Simulations.
Journal of Physical Chemistry Letters. Roč. 14, č. 39 (2023), s. 8691-8696. ISSN 1948-7185
EU Projects: European Commission(XE) 101095957 - Q-SCALING
Research Infrastructure: e-INFRA CZ - 90140
Institutional support: RVO:61388963
Keywords : generalized gradient approximation * perturbation theory
OECD category: Physical chemistry
Impact factor: 5.7, year: 2022
Method of publishing: Open access
https://doi.org/10.1021/acs.jpclett.3c02231
Permanent Link: https://hdl.handle.net/11104/0346836File Download Size Commentary Version Access 10.1021acs.jpclett.3c02231.pdf 0 2.3 MB Publisher’s postprint open-access - 7.0572574 - ÚOCHB 2024 RIV US eng J - Journal Article
Yesylevskyy, Semen - Martinez-Seara, Hector - Jungwirth, Pavel
Curvature Matters: Modeling Calcium Binding to Neutral and Anionic Phospholipid Bilayers.
Journal of Physical Chemistry B. Roč. 127, č. 20 (2023), s. 4523-4531. ISSN 1520-6106. E-ISSN 1520-5207
R&D Projects: GA ČR(CZ) GX19-26854X
Institutional support: RVO:61388963
Keywords : molecular dynamics simulation * membrane curvature * lipid bilayers
OECD category: Physical chemistry
Impact factor: 3.3, year: 2022
Method of publishing: Open access
https://doi.org/10.1021/acs.jpcb.3c01962
Permanent Link: https://hdl.handle.net/11104/0343219 - 8.0572234 - ÚOCHB 2024 RIV US eng J - Journal Article
Košťál, Vojtěch - Mason, Philip E. - Martinez-Seara, Hector - Jungwirth, Pavel
Common Cations Are Not Polarizable: Effects of Dispersion Correction on Hydration Structures from Ab Initio Molecular Dynamics.
Journal of Physical Chemistry Letters. Roč. 14, č. 19 (2023), s. 4403-4408. ISSN 1948-7185
R&D Projects: GA ČR(CZ) GX19-26854X
Institutional support: RVO:61388963
Keywords : generalized gradient approximation * density functional theory * accurate description
OECD category: Physical chemistry
Impact factor: 5.7, year: 2022
Method of publishing: Open access
https://doi.org/10.1021/acs.jpclett.3c00856
Permanent Link: https://hdl.handle.net/11104/0342998 - 9.0568445 - ÚOCHB 2024 RIV US eng J - Journal Article
Tempra, Carmelo - Cruces Chamorro, Victor - Jungwirth, Pavel
Effects of Water Deuteration on Thermodynamic and Structural Properties of Proteins and Biomembranes.
Journal of Physical Chemistry B. Roč. 127, č. 5 (2023), s. 1138-1143. ISSN 1520-6106. E-ISSN 1520-5207
R&D Projects: GA ČR(CZ) GX19-26854X
Institutional support: RVO:61388963
Keywords : particle mesh Ewald * heavy water * crystal structure
OECD category: Physical chemistry
Impact factor: 3.3, year: 2022
Method of publishing: Open access
https://doi.org/10.1021/acs.jpcb.2c08270
Permanent Link: https://hdl.handle.net/11104/0339762 - 10.0565502 - ÚOCHB 2023 RIV US eng J - Journal Article
Nemirovich, Tatiana - Košťál, Vojtěch - Copko, Jakub - Schewe, Hanns Christian - Boháčová, Soňa - Martinek, Tomáš - Slanina, Tomáš - Jungwirth, Pavel
Bridging Electrochemistry and Photoelectron Spectroscopy in the Context of Birch Reduction: Detachment Energies and Redox Potentials of Electron, Dielectron, and Benzene Radical Anion in Liquid Ammonia.
Journal of the American Chemical Society. Roč. 144, č. 48 (2022), s. 22093-22100. ISSN 0002-7863. E-ISSN 1520-5126
R&D Projects: GA MŠMT(CZ) EF16_019/0000729; GA MŠMT(CZ) LTC20076
Research Infrastructure: e-INFRA CZ - 90140
Institutional support: RVO:61388963
Keywords : molecular-orbital methods * resonance * spectra
OECD category: Physical chemistry
Impact factor: 15, year: 2022
Method of publishing: Limited access
https://doi.org/10.1021/jacs.2c09478
Permanent Link: https://hdl.handle.net/11104/0337036