Search results
- 1.0563251 - FZÚ 2023 RIV US eng J - Journal Article
Vázquez, Héctor
Toward density-functional theory-based structure-conductance relationships in single molecule junctions.
Journal of Physical Chemistry Letters. Roč. 13, č. 40 (2022), s. 9326-9331. ISSN 1948-7185
R&D Projects: GA ČR GA19-23702S
Institutional support: RVO:68378271
Keywords : chemical calculations * electrical conductivity * gold * mathematical methods * molecules
OECD category: Condensed matter physics (including formerly solid state physics, supercond.)
Impact factor: 5.7, year: 2022
Method of publishing: Limited access
https://doi.org/10.1021/acs.jpclett.2c02349
Permanent Link: https://hdl.handle.net/11104/0336087 - 2.0560555 - FZÚ 2023 RIV US eng J - Journal Article
Montes Muñoz, Enrique - Vázquez, Héctor
Calculation of energy level alignment and interface electronic structure in molecular junctions beyond DFT.
Journal of Physical Chemistry C. Roč. 125, č. 46 (2021), s. 25825-25831. ISSN 1932-7447. E-ISSN 1932-7455
R&D Projects: GA MŠMT EF18_070/0010126; GA ČR GA19-23702S
Research Infrastructure: e-INFRA CZ - 90140
Institutional support: RVO:68378271
Keywords : DFT * circuits * charge-transport * metallic electrodes
OECD category: Condensed matter physics (including formerly solid state physics, supercond.)
Impact factor: 4.177, year: 2021
Method of publishing: Limited access
https://doi.org/10.1021/acs.jpcc.1c07407
Permanent Link: https://hdl.handle.net/11104/0333418 - 3.0560299 - FZÚ 2023 RIV US eng J - Journal Article
Arasu, Narendra P. - Vázquez, Héctor
Development of classical force fields for interfaces between single molecules and Au.
Journal of Physical Chemistry A. Roč. 126, č. 30 (2022), s. 5031-5039. ISSN 1089-5639. E-ISSN 1520-5215
R&D Projects: GA ČR GA19-23702S
Research Infrastructure: e-INFRA CZ - 90140
Institutional support: RVO:68378271
Keywords : single molecule junctions * force fields * molecular dynamics * DFT * junction structure
OECD category: Condensed matter physics (including formerly solid state physics, supercond.)
Impact factor: 2.9, year: 2022
Method of publishing: Limited access
https://doi.org/10.1021/acs.jpca.2c02514
Permanent Link: https://hdl.handle.net/11104/0333673 - 4.0549115 - FZÚ 2022 RIV DE eng J - Journal Article
Arasu, Narendra P. - Vázquez, Héctor
Origin of the electron transport properties of aromatic and antiaromatic single molecule circuits.
ChemPhysChem. Roč. 22, č. 9 (2021), s. 864-869. ISSN 1439-4235. E-ISSN 1439-7641
R&D Projects: GA ČR GA19-23702S
Research Infrastructure: e-INFRA CZ - 90140
Institutional support: RVO:68378271
Keywords : molecular electronics * electron transport * electronic structure * aromaticity * density functional calculations
OECD category: Physical chemistry
Impact factor: 3.520, year: 2021
Method of publishing: Limited access
https://doi.org/10.1002/cphc.202100010
Permanent Link: http://hdl.handle.net/11104/0325146 - 5.0549112 - FZÚ 2022 RIV CH eng J - Journal Article
Montes Muñoz, Enrique - Vázquez, Héctor
Role of the binding motifs in the energy level alignment and conductance of amine-gold linked molecular junctions within DFT and DFT+ Σ.
Applied Sciences-Basel. Roč. 11, č. 2 (2021), č. článku 802. E-ISSN 2076-3417
R&D Projects: GA ČR GA19-23702S; GA MŠMT EF18_070/0010126
Institutional support: RVO:68378271
Keywords : single molecule junctions * metal/molecule interface * energy level alignment * density functional theory * conductance * electron transport * DFT + Σ
OECD category: Condensed matter physics (including formerly solid state physics, supercond.)
Impact factor: 2.838, year: 2021
Method of publishing: Open access
Permanent Link: http://hdl.handle.net/11104/0325142File Download Size Commentary Version Access 0549112.pdf 1 1.7 MB CC Licence Publisher’s postprint open-access - 6.0541658 - FZÚ 2022 RIV GB eng J - Journal Article
Ebeling, R. - Arasu, Narendra P. - Bensch, L. - Schulze Lammers, B. - Mayer, B. - Mueller, T.J.J. - Vázquez, Héctor - Karthaeuser, S.
Preservation of the donor-acceptor character of a carbazole-phenalenone dyad upon adsorption on Pt(111).
Nanoscale Advances. Roč. 3, č. 2 (2021), s. 538-549. ISSN 2516-0230. E-ISSN 2516-0230
R&D Projects: GA ČR GA19-23702S
Research Infrastructure: e-INFRA CZ - 90140
Institutional support: RVO:68378271
Keywords : donor-acceptor * STM * DFT * electronic structure
OECD category: Condensed matter physics (including formerly solid state physics, supercond.)
Impact factor: 5.598, year: 2021
Method of publishing: Open access
Permanent Link: http://hdl.handle.net/11104/0319197File Download Size Commentary Version Access 0541658.pdf 1 1.1 MB CC licence Publisher’s postprint open-access - 7.0539766 - FZÚ 2021 RIV US eng J - Journal Article
Doud, E.A. - Starr, R.L. - Kladnik, G. - Voevodin, A. - Montes Muñoz, Enrique - Arasu, Narendra P. - Zang, Y. - Zahl, P. - Morgante, A. - Venkataraman, L. - Vázquez, Héctor - Cvetko, D. - Roy, X.
Cyclopropenylidenes as strong carbene anchoring groups on Au surfaces.
Journal of the American Chemical Society. Roč. 142, č. 47 (2020), s. 19902-19906. ISSN 0002-7863. E-ISSN 1520-5126
R&D Projects: GA ČR GA19-23702S
Institutional support: RVO:68378271
Keywords : carbenes * DFT * adsorption * anchoring groups * STM * AFM * NEXAFS
OECD category: Condensed matter physics (including formerly solid state physics, supercond.)
Impact factor: 15.419, year: 2020
Method of publishing: Limited access
https://doi.org/10.1021/jacs.0c10743
Permanent Link: http://hdl.handle.net/11104/0317466