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Physical nature of silane⋯carbene dimers revealed by state‐of‐the‐art ab initio calculations

Journal of computational chemistry, 2019-11, Vol.40 (30), p.2643-2652

2019

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Using Noncovalent Interactions to Test the Precision of Projector-Augmented Wave Data Sets

Journal of chemical theory and computation, 2023-12, Vol.19 (23), p.8871-8885

2023

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Structure and Energetics of Complexes of B12N12 with Hydrogen HalidesSAPT(DFT) and MP2 Study

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2015-06, Vol.119 (24), p.6446-6467

2015

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Random Phase Approximation Applied to Many-Body Noncovalent Systems

Journal of chemical theory and computation, 2020-01, Vol.16 (1), p.427-442

2020

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Substituent effects in the so-called cationπ interaction of benzene and its boron-nitrogen doped analogues: overlooked role of σ-skeleton

Physical chemistry chemical physics : PCCP, 2019-03, Vol.21 (12), p.6453-6466

2019

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Substituent effects in the so-called cation π interaction of benzene and its boron-nitrogen doped analogues: overlooked role of σ-skeletonElectronic supplementary information (ESI) available: Figures with all the histograms of the IQA energies not included into the paper, individual IQA energy values for all considered complexes and the F-SAPT data for selected systems. See DOI: 10.1039/c8cp04962a

2019-03

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Attractive PH⋯HP interactions revealed by state-of-the-art ab initio calculations

Physical chemistry chemical physics : PCCP, 2017, Vol.19 (41), p.28044-28055

2017

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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, 2017-04, Vol.38 (11), p.773-780

2017

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On the role of substituent in noncovalent functionalization of graphene and organophosphor recognition: IQA and SAPT perspective

International journal of quantum chemistry, 2017-06, Vol.117 (13), p.n/a

2017

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Interaction of Non‐polarizable Cations with Azaborine Isomers and Their Mono‐Substituted Derivatives: Position, Induction, and Non‐Classical Effects Matter

Chemphyschem, 2018-11, Vol.19 (22), p.3092-3106

2018

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Capture of carbon dioxide by a nanosized tube of BeO: a DFT study

Structural chemistry, 2014-04, Vol.25 (2), p.419-426

2014

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Random-Phase Approximation in Many-Body Noncovalent Systems: Methane in a Dodecahedral Water Cage

Journal of chemical theory and computation, 2021-02, Vol.17 (2), p.804-817

2021

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Interplay between tetrel and triel bonds in RC^sub 6^H^sub 4^CN MF^sub 3^CN BX^sub 3^ complexes: A combined symmetry-adapted perturbation theory, Møller-Plesset, and quantum theory of atoms-in-molecules study

Journal of computational chemistry, 2015-12, Vol.36 (32), p.2412

2015

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Interplay between tetrel and triel bonds in RC 6 H 4 CN⋯MF 3 CN⋯BX 3 complexes: A combined symmetry‐adapted perturbation theory, Møller‐Plesset, and quantum theory of atoms‐in‐molecules study

Journal of computational chemistry, 2015-12, Vol.36 (32), p.2412-2428

2015

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Attractive PH HP interactions revealed by state-of-the-art ab initio calculationsElectronic supplementary information (ESI) available. See DOI: 10.1039/c7cp04412g

2017-10

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Structure and Energetics of Complexes of B 12 N 12 with Hydrogen Halides—SAPT(DFT) and MP2 Study

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2015-06, Vol.119 (24), p.6446-6467

2015

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Stability of endo- and exohedral complexes of all-boron fullerene B40

Computational and theoretical chemistry, 2018-06, Vol.1133, p.7-17

2018

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Interaction of Boron–Nitrogen Doped Benzene Isomers with Water

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2016-08, Vol.120 (31), p.6287-6302

2016

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Exohedral functionalization of C60 by [4+2] cycloaddition of multiple anthracenes

Structural chemistry, 2014, Vol.25 (3), p.785-791

2014

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Stability of endo- and exohedral complexes of all-boron fullerene B 40

Computational and theoretical chemistry, 2018-06, Vol.1133, p.7-17

2018

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Interplay between tetrel and triel bonds in RC6H4CN⋯MF3CN⋯BX3 complexes: A combined symmetry-adapted perturbation theory, Møller-Plesset, and quantum theory of atoms-in-molecules study

Journal of computational chemistry, 2015-12, Vol.36 (32), p.2412-2428

2015

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A DFT study on doping assisted changing of B80 electronic structure: Promising candidates for NH3 sensor

Sensors and actuators. B, Chemical, 2014-02, Vol.191, p.457-463

2014

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Characteristics and nature of the halogen-bonding interactions between CCl 3 F and ozone: a supermolecular and SAPT study

Molecular physics, 2013-12, Vol.111 (24), p.3770-3778

2013

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Characteristics and nature of the halogen-bonding interactions between CCl sub(3)F and ozone: a supermolecular and SAPT study

Molecular physics, 2013-12, Vol.111 (24), p.3770-3778

2013

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Al-doped graphene-like BN nanosheet as a sensor for para-nitrophenol: DFT study

Superlattices and microstructures, 2013-07, Vol.59, p.115-122

2013

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Physical nature of silane⋯carbene dimers revealed by state‐of‐the‐art ab initio calculations

Using Noncovalent Interactions to Test the Precision of Projector-Augmented Wave Data Sets

Structure and Energetics of Complexes of B12N12 with Hydrogen HalidesSAPT(DFT) and MP2 Study

Random Phase Approximation Applied to Many-Body Noncovalent Systems

Substituent effects in the so-called cationπ interaction of benzene and its boron-nitrogen doped analogues: overlooked role of σ-skeleton

Attractive PH⋯HP interactions revealed by state-of-the-art ab initio calculations

Revealing the physical nature and the strength of charge‐inverted hydrogen bonds by SAPT(DFT), MP2, SCS‐MP2, MP2C, and CCSD(T) methods

On the role of substituent in noncovalent functionalization of graphene and organophosphor recognition: IQA and SAPT perspective

Interaction of Non‐polarizable Cations with Azaborine Isomers and Their Mono‐Substituted Derivatives: Position, Induction, and Non‐Classical Effects Matter

Capture of carbon dioxide by a nanosized tube of BeO: a DFT study

Random-Phase Approximation in Many-Body Noncovalent Systems: Methane in a Dodecahedral Water Cage

Interplay between tetrel and triel bonds in RC^sub 6^H^sub 4^CN MF^sub 3^CN BX^sub 3^ complexes: A combined symmetry-adapted perturbation theory, Møller-Plesset, and quantum theory of atoms-in-molecules study

Interplay between tetrel and triel bonds in RC 6 H 4 CN⋯MF 3 CN⋯BX 3 complexes: A combined symmetry‐adapted perturbation theory, Møller‐Plesset, and quantum theory of atoms‐in‐molecules study

Attractive PH HP interactions revealed by state-of-the-art ab initio calculationsElectronic supplementary information (ESI) available. See DOI: 10.1039/c7cp04412g

Structure and Energetics of Complexes of B 12 N 12 with Hydrogen Halides—SAPT(DFT) and MP2 Study

Stability of endo- and exohedral complexes of all-boron fullerene B40

Interaction of Boron–Nitrogen Doped Benzene Isomers with Water

Exohedral functionalization of C60 by [4+2] cycloaddition of multiple anthracenes

Stability of endo- and exohedral complexes of all-boron fullerene B 40

Interplay between tetrel and triel bonds in RC6H4CN⋯MF3CN⋯BX3 complexes: A combined symmetry-adapted perturbation theory, Møller-Plesset, and quantum theory of atoms-in-molecules study

A DFT study on doping assisted changing of B80 electronic structure: Promising candidates for NH3 sensor

Characteristics and nature of the halogen-bonding interactions between CCl 3 F and ozone: a supermolecular and SAPT study

Characteristics and nature of the halogen-bonding interactions between CCl sub(3)F and ozone: a supermolecular and SAPT study

Al-doped graphene-like BN nanosheet as a sensor for para-nitrophenol: DFT study

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