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Sirous Yourdkhani
Sirous Yourdkhani
Charles University
Zweryfikowany adres z tiger.chem.uw.edu.pl - Strona główna
Tytuł
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Cytowane przez
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Al-doped graphene-like BN nanosheet as a sensor for para-nitrophenol: DFT study
AA Peyghan, M Noei, S Yourdkhani
Superlattices and Microstructures 59, 115-122, 2013
2082013
Structure and Energetics of Complexes of B12N12 with Hydrogen HalidesSAPT(DFT) and MP2 Study
S Yourdkhani, T Korona, NL Hadipour
The Journal of Physical Chemistry A 119 (24), 6446-6467, 2015
622015
Interplay between tetrel and triel bonds in RC6H4CN⋯MF3CN⋯BX3 complexes: A combined symmetry‐adapted perturbation theory, Møller‐Plesset, and …
S Yourdkhani, T Korona, NL Hadipour
Journal of Computational Chemistry 36 (32), 2412-2428, 2015
542015
Working mechanism of a BC3 nanotube carbon monoxide gas sensor
AA Peyghan, S Yourdkhani, M Noei
Communications in Theoretical Physics 60 (1), 113, 2013
372013
Capture of carbon dioxide by a nanosized tube of BeO: a DFT study
AA Peyghan, S Yourdkhani
Structural Chemistry 25, 419-426, 2014
252014
A DFT study on doping assisted changing of B80 electronic structure: promising candidates for NH3 sensor
A Bahrami, S Yourdkhani, MD Esrafili, NL Hadipour
Sensors and Actuators B: Chemical 191, 457-463, 2014
252014
A Theoretical Study of OH and OCH3 Free Radical Adsorption on a Nanosized Tube of BC2N
AA Peyghan, MB Tabar, S Yourdkhani
Journal of Cluster Science 24, 1011-1020, 2013
232013
Revealing the physical nature and the strength of charge‐inverted hydrogen bonds by SAPT (DFT), MP2, SCS‐MP2, MP2C, and CCSD (T) methods
S Yourdkhani, M Jabłoński
Journal of Computational Chemistry 38 (11), 773-780, 2017
192017
Silicon-doping makes the B12N12 insulator to an n or p-semiconductor
MT Baei, S Hashemian, S Yourdkhani
Superlattices and Microstructures 60, 437-442, 2013
192013
Interaction of boron–nitrogen doped benzene isomers with water
S Yourdkhani, M Chojecki, M Hapka, T Korona
The Journal of Physical Chemistry A 120 (31), 6287-6302, 2016
152016
Exohedral functionalization of C60 by [4+2] cycloaddition of multiple anthracenes
AA Peyghan, S Yourdkhani
Structural Chemistry 25, 785-791, 2014
152014
Random phase approximation applied to many-body noncovalent systems
M Modrzejewski, S Yourdkhani, J Klimes
Journal of Chemical Theory and Computation 16 (1), 427-442, 2019
132019
Attractive PH⋯ HP interactions revealed by state-of-the-art ab initio calculations
S Yourdkhani, M Jabłoński, J Echeverría
Physical Chemistry Chemical Physics 19 (41), 28044-28055, 2017
122017
On the role of substituent in noncovalent functionalization of graphene and organophosphor recognition: IQA and SAPT perspective
N Javadi, M Najafi, S Yourdkhani
International Journal of Quantum Chemistry 117 (13), e25379, 2017
112017
Physical nature of silane⋯ carbene dimers revealed by state‐of‐the‐art ab initio calculations
S Yourdkhani, M Jabłoński
Journal of Computational Chemistry 40 (30), 2643-2652, 2019
102019
Substituent effects in the so-called cation⋯ π interaction of benzene and its boron–nitrogen doped analogues: overlooked role of σ-skeleton
S Yourdkhani, M Chojecki, T Korona
Physical Chemistry Chemical Physics 21 (12), 6453-6466, 2019
102019
Stability of endo-and exohedral complexes of all-boron fullerene B40
M Chojecki, S Yourdkhani, D Rutkowska-Zbik, T Korona
Computational and Theoretical Chemistry 1133, 7-17, 2018
102018
Interaction of Non‐polarizable Cations with Azaborine Isomers and Their Mono‐Substituted Derivatives: Position, Induction, and Non‐Classical Effects Matter
S Yourdkhani, M Chojecki, T Korona
ChemPhysChem 19 (22), 3092-3106, 2018
72018
Random-phase approximation in many-body noncovalent systems: Methane in a dodecahedral water cage
M Modrzejewski, S Yourdkhani, S Smiga, J Klimes
Journal of Chemical Theory and Computation 17 (2), 804-817, 2021
62021
Characteristics and nature of the halogen-bonding interactions between CCl3F and ozone: a supermolecular and SAPT study
MD Esrafili, S Yourdkhani, A Bahrami
Molecular Physics 111 (24), 3770-3778, 2013
42013
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