Sirous Yourdkhani

Charles University — Czech Republic

Physics and Astronomy · Physical Sciences

13h-index591citations27works0.02yr avg
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Research Topics

Advanced Chemical Physics Studies(11), Boron and Carbon Nanomaterials Research(11), Crystallography and molecular interactions(8), Graphene research and applications(6), Carbon Nanotubes in Composites(4)

Publications27 total

Using Noncovalent Interactions to Test the Precision of Projector-Augmented Wave Data Sets
Journal of Chemical Theory and Computation·2023· 4 citedOpen Access
Using Non-covalent Interactions to Test Precision of Projector-Augmented Wave Data Sets
arXiv (Cornell University)·2023Open Access
Random-Phase Approximation in Many-Body Noncovalent Systems: Methane in a Dodecahedral Water Cage
Journal of Chemical Theory and Computation·2021· 13 citedOpen Access
Random-Phase Approximation in Many-Body Noncovalent Systems: Methane in a Dodecahedral Water Cage
2021Open Access
Random-Phase Approximation in Many-Body Noncovalent Systems: Methane in a Dodecahedral Water Cage
Zenodo (CERN European Organization for Nuclear Research)·2021· 1 citedOpen Access
Random Phase Approximation Applied to Many-Body Noncovalent Systems
Journal of Chemical Theory and Computation·2019· 17 citedOpen Access
Physical nature of silane⋯carbene dimers revealed by state‐of‐the‐art ab initio calculations
Journal of Computational Chemistry·2019· 13 cited
Substituent effects in the so-called cation⋯π interaction of benzene and its boron–nitrogen doped analogues: overlooked role of σ-skeleton
Physical Chemistry Chemical Physics·2019· 11 cited
Interaction of Non‐polarizable Cations with Azaborine Isomers and Their Mono‐Substituted Derivatives: Position, Induction, and Non‐Classical Effects Matter
ChemPhysChem·2018· 7 cited
Stability of endo- and exohedral complexes of all-boron fullerene B 40
Computational and Theoretical Chemistry·2018· 14 cited
On the role of substituent in noncovalent functionalization of graphene and organophosphor recognition: IQA and SAPT perspective
International Journal of Quantum Chemistry·2017· 10 cited
Revealing the physical nature and the strength of charge-inverted hydrogen bonds by SAPT(DFT), MP2, SCS-MP2, MP2C, and CCSD(T) methods
Journal of Computational Chemistry·2017· 23 cited
Attractive PH⋯HP interactions revealed by state-of-the-art ab initio calculations
Physical Chemistry Chemical Physics·2017· 13 cited
Interaction of Boron–Nitrogen Doped Benzene Isomers with Water
The Journal of Physical Chemistry A·2016· 15 cited
Interplay between tetrel and triel bonds in<scp>RC<sub>6</sub>H<sub>4</sub>CN⋯MF<sub>3</sub>CN⋯BX<sub>3</sub></scp>complexes: A combined symmetry‐adapted perturbation theory, Møller‐Plesset, and quantum theory of atoms‐in‐molecules study
Journal of Computational Chemistry·2015· 58 cited
Structure and Energetics of Complexes of B<sub>12</sub>N<sub>12</sub>with Hydrogen Halides—SAPT(DFT) and MP2 Study
The Journal of Physical Chemistry A·2015· 56 cited
A DFT study on doping assisted changing of B80 electronic structure: Promising candidates for NH3 sensor
Sensors and Actuators B Chemical·2013· 26 cited
Exohedral functionalization of C60 by [4+2] cycloaddition of multiple anthracenes
Structural Chemistry·2013· 13 cited
Capture of carbon dioxide by a nanosized tube of BeO: a DFT study
Structural Chemistry·2013· 22 cited
Working Mechanism of a BC <sub>3</sub> Nanotube Carbon Monoxide Gas Sensor
Communications in Theoretical Physics·2013· 28 cited
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Frequent Co-authors

Tatiana Korona(6), Jiří Klimeš(6), Ali Ahmadi Peyghan(5), Nasser L. Hadipour(4), Mehdi D. Esrafili(4), Marcin Modrzejewski(4), Michał Chojecki(4), Aidin Bahrami(3), Mirosl̷aw Jabłoński(3), Szymon Śmiga(3), Maziar Noei(2), Mohammad Bigdeli Tabar(1), Mohammad T. Baei(1), Saeedeh Hashemian(1), Michał Hapka(1), Dorota Rutkowska‐Zbik(1), Jorge Echeverría(1), Nabi Javadi(1), Mostafa Najafi(1), Milad Bahrami(1)