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  1. Article ; Online: Solv: An Alternative Continuum Model Implementation Based on Fixed Atomic Charges, Scaled Particle Theory, and the Atom-Atom Potential Method.

    Minenkov, Yury

    Journal of chemical theory and computation

    2023  Volume 19, Issue 15, Page(s) 5221–5230

    Abstract: An alternative continuum model implementation is reported. The electrostatic contribution to the solvation Gibbs free energy utilizes the noniterative conductor-like screening model of Vyboishchikov and Voityuk (DOI: 10.1002/jcc.26531) based on the fixed ...

    Abstract An alternative continuum model implementation is reported. The electrostatic contribution to the solvation Gibbs free energy utilizes the noniterative conductor-like screening model of Vyboishchikov and Voityuk (DOI: 10.1002/jcc.26531) based on the fixed partial atomic charges. The nonelectrostatic solute-solvent dispersion-repulsion energy is calculated through the Caillet-Claverie atom-atom potential method employing the grid-based approach. The nonelectrostatic cavitation energy is computed within the scaled particle theory (SPT) formalism with the solute hard-sphere radius obtained via the Pierotti-Claverie (PC) scheme, from the solute molecular surface (SPT-S) or volume (SPT-V). The solvent hard-sphere radius is derived through the fitting to the experimental total solvation free energies of 2530 neutral species in 92 solvents. Application of the model to reproduce both the absolute and relative (reaction net) solvation free energies indicates that the SPT-V approach based on the CM5 charges is the best performer. The method is suggested for the solvation free energy calculation in the nonaqueous solvents.
    Language English
    Publishing date 2023-06-30
    Publishing country United States
    Document type Journal Article
    ISSN 1549-9626
    ISSN (online) 1549-9626
    DOI 10.1021/acs.jctc.3c00410
    Database MEDical Literature Analysis and Retrieval System OnLINE

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  2. Article ; Online: Gas-phase thermochemistry of noncovalent ligand-alkali metal ion clusters: An impact of low frequencies.

    Otlyotov, Arseniy A / Minenkov, Yury

    Journal of computational chemistry

    2023  Volume 44, Issue 22, Page(s) 1807–1816

    Abstract: The experimental gas-phase thermochemistry of reactions: ... ...

    Abstract The experimental gas-phase thermochemistry of reactions: M
    MeSH term(s) Ligands ; Thermodynamics ; Entropy ; Metals, Alkali
    Chemical Substances Ligands ; Metals, Alkali
    Language English
    Publishing date 2023-05-09
    Publishing country United States
    Document type Journal Article
    ZDB-ID 1479181-X
    ISSN 1096-987X ; 0192-8651
    ISSN (online) 1096-987X
    ISSN 0192-8651
    DOI 10.1002/jcc.27129
    Database MEDical Literature Analysis and Retrieval System OnLINE

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  3. Article ; Online: Conformational energies of microsolvated Na

    Otlyotov, Arseniy A / Minenkov, Yury

    Journal of computational chemistry

    2022  Volume 43, Issue 27, Page(s) 1856–1863

    Abstract: Performance of contemporary tight-binding semiempirical GFNn-xTB methods for the conformational energies of singly charged sodium clusters ... ...

    Abstract Performance of contemporary tight-binding semiempirical GFNn-xTB methods for the conformational energies of singly charged sodium clusters Na
    MeSH term(s) Molecular Conformation ; Quantum Theory ; Sodium ; Solvents ; Thermodynamics
    Chemical Substances Solvents ; Sodium (9NEZ333N27)
    Language English
    Publishing date 2022-09-02
    Publishing country United States
    Document type Journal Article ; Research Support, Non-U.S. Gov't
    ZDB-ID 1479181-X
    ISSN 1096-987X ; 0192-8651
    ISSN (online) 1096-987X
    ISSN 0192-8651
    DOI 10.1002/jcc.26988
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  4. Article ; Online: Cluster-Continuum Model as a Sanity Check of Sodium Ions' Gibbs Free Energies of Transfer.

    Otlyotov, Arseniy A / Cavallo, Luigi / Minenkov, Yury

    Inorganic chemistry

    2022  Volume 61, Issue 46, Page(s) 18365–18379

    Abstract: An approach to estimate the uncertainty of the calculated through the monomer cycle cluster-continuum model Gibbs free energy of transfer has been developed and suggested to be used as a quantitative measure of the reliability of the predictions. A set ... ...

    Abstract An approach to estimate the uncertainty of the calculated through the monomer cycle cluster-continuum model Gibbs free energy of transfer has been developed and suggested to be used as a quantitative measure of the reliability of the predictions. A set of experimental Na
    Language English
    Publishing date 2022-11-07
    Publishing country United States
    Document type Journal Article
    ZDB-ID 1484438-2
    ISSN 1520-510X ; 0020-1669
    ISSN (online) 1520-510X
    ISSN 0020-1669
    DOI 10.1021/acs.inorgchem.2c02065
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  5. Article ; Online: Influence of the complete basis set approximation, tight weighted-core, and diffuse functions on the DLPNO-CCSD(T1) atomization energies of neutral H,C,O-compounds.

    Minenkov, Yury / Cavallo, Luigi / Peterson, Kirk A

    Journal of computational chemistry

    2022  Volume 44, Issue 5, Page(s) 687–696

    Abstract: The impact of complete basis set extrapolation schemes (CBS), diffuse functions, and tight weighted-core functions on enthalpies of formation predicted via the DLPNO-CCSD(T1) reduced Feller-Peterson-Dixon approach has been examined for neutral H,C,O- ... ...

    Abstract The impact of complete basis set extrapolation schemes (CBS), diffuse functions, and tight weighted-core functions on enthalpies of formation predicted via the DLPNO-CCSD(T1) reduced Feller-Peterson-Dixon approach has been examined for neutral H,C,O-compounds. All tested three-point (TZ/QZ/5Z) extrapolation schemes result in mean unsigned deviation (MUD) below 2 kJ mol
    MeSH term(s) Physical Phenomena
    Language English
    Publishing date 2022-11-18
    Publishing country United States
    Document type Journal Article
    ZDB-ID 1479181-X
    ISSN 1096-987X ; 0192-8651
    ISSN (online) 1096-987X
    ISSN 0192-8651
    DOI 10.1002/jcc.27033
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  6. Article ; Online: Gas-phase thermochemistry of polycyclic aromatic hydrocarbons: an approach integrating the quantum chemistry composite scheme and reaction generator.

    Minenkova, Irina / Otlyotov, Arseniy A / Cavallo, Luigi / Minenkov, Yury

    Physical chemistry chemical physics : PCCP

    2022  Volume 24, Issue 5, Page(s) 3163–3181

    Abstract: We introduce a protocol aimed at predicting the accurate gas-phase enthalpies of formation of polycyclic aromatic hydrocarbons (PAHs). Automatic generation of a dataset of equilibrated chemical reactions preserving the number of carbon atoms in each ... ...

    Abstract We introduce a protocol aimed at predicting the accurate gas-phase enthalpies of formation of polycyclic aromatic hydrocarbons (PAHs). Automatic generation of a dataset of equilibrated chemical reactions preserving the number of carbon atoms in each hybridization state on each side of equations is at the core of our scheme. The performed tests suggest the recommended enthalpy of formation to be derived
    Language English
    Publishing date 2022-02-02
    Publishing country England
    Document type Journal Article
    ZDB-ID 1476244-4
    ISSN 1463-9084 ; 1463-9076
    ISSN (online) 1463-9084
    ISSN 1463-9076
    DOI 10.1039/d1cp03702a
    Database MEDical Literature Analysis and Retrieval System OnLINE

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  7. Article ; Online: 16OSTM10: a new open-shell transition metal conformational energy database to challenge contemporary semiempirical and force field methods.

    Otlyotov, Arseniy A / Moshchenkov, Andrey D / Cavallo, Luigi / Minenkov, Yury

    Physical chemistry chemical physics : PCCP

    2022  Volume 24, Issue 28, Page(s) 17314–17322

    Abstract: A new database, 16OSTM10, containing 10 conformations for each of 16 non-multireference realistic-size open-shell transition metal (OSTM) complexes has been developed. Contemporary composite density functional theory (DFT) (PBEh-3c and B97-3c), ... ...

    Abstract A new database, 16OSTM10, containing 10 conformations for each of 16 non-multireference realistic-size open-shell transition metal (OSTM) complexes has been developed. Contemporary composite density functional theory (DFT) (PBEh-3c and B97-3c), semiempirical (PM6 and PM7) and the GFN
    Language English
    Publishing date 2022-07-21
    Publishing country England
    Document type Journal Article
    ZDB-ID 1476244-4
    ISSN 1463-9084 ; 1463-9076
    ISSN (online) 1463-9084
    ISSN 1463-9076
    DOI 10.1039/d2cp01659a
    Database MEDical Literature Analysis and Retrieval System OnLINE

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  8. Article ; Online: Iron(II) Complexes with Porphyrin and Tetrabenzoporphyrin: CASSCF/MCQDPT2 Study of the Electronic Structures and UV-Vis Spectra by sTD-DFT.

    Eroshin, Alexey V / Koptyaev, Andrey I / Otlyotov, Arseniy A / Minenkov, Yury / Zhabanov, Yuriy A

    International journal of molecular sciences

    2023  Volume 24, Issue 8

    Abstract: The geometry and electronic structures of iron(II) complexes with porphyrin ( ...

    Abstract The geometry and electronic structures of iron(II) complexes with porphyrin (
    MeSH term(s) Porphyrins/chemistry ; Iron/chemistry ; Density Functional Theory ; Electrons ; Ferrous Compounds
    Chemical Substances Porphyrins ; Iron (E1UOL152H7) ; Ferrous Compounds
    Language English
    Publishing date 2023-04-11
    Publishing country Switzerland
    Document type Journal Article
    ZDB-ID 2019364-6
    ISSN 1422-0067 ; 1422-0067 ; 1661-6596
    ISSN (online) 1422-0067
    ISSN 1422-0067 ; 1661-6596
    DOI 10.3390/ijms24087070
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  9. Article ; Online: Ab initio calculations of the interaction potentials and thermodynamic functions for ArN and ArN

    Maltsev, Maxim A / Aksenova, Svetlana A / Morozov, Igor V / Minenkov, Yury / Osina, Evgenia L

    Journal of computational chemistry

    2023  Volume 44, Issue 12, Page(s) 1189–1198

    Abstract: Argon compounds play an important role in the mass spectrometry with inductively coupled plasma and other applications. At the same time, there is a little knowledge of their electronic terms and thermodynamic functions due to the complexity of ... ...

    Abstract Argon compounds play an important role in the mass spectrometry with inductively coupled plasma and other applications. At the same time, there is a little knowledge of their electronic terms and thermodynamic functions due to the complexity of experimental observations. In this work, the ab initio simulations are performed to obtain the interatomic interaction potentials for the ground and excited states of ArN and ArN
    Language English
    Publishing date 2023-01-28
    Publishing country United States
    Document type Journal Article
    ZDB-ID 1479181-X
    ISSN 1096-987X ; 0192-8651
    ISSN (online) 1096-987X
    ISSN 0192-8651
    DOI 10.1002/jcc.27078
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  10. Article ; Online: Ambiguities in solvation free energies from cluster-continuum quasichemical theory: lithium cation in protic and aprotic solvents.

    Itkis, Daniil / Cavallo, Luigi / Yashina, Lada V / Minenkov, Yury

    Physical chemistry chemical physics : PCCP

    2021  Volume 23, Issue 30, Page(s) 16077–16088

    Abstract: Gibbs free energies for Li+ solvation in water, methanol, acetonitrile, DMSO, dimethylacetamide, dimethoxyethane, dimethylformamide, gamma-butyrolactone, pyridine, and sulfolane have been calculated using the cluster-continuum quasichemical theory. With ... ...

    Abstract Gibbs free energies for Li+ solvation in water, methanol, acetonitrile, DMSO, dimethylacetamide, dimethoxyethane, dimethylformamide, gamma-butyrolactone, pyridine, and sulfolane have been calculated using the cluster-continuum quasichemical theory. With n independent solvent molecules S initial state forming the "monomer" thermodynamic cycle, Li+ solvation free energies are found to be on average 14 kcal mol-1 more positive compared to those from the "cluster" thermodynamic cycle where the initial state is the cluster Sn. We ascribe the inconsistency between the "monomer" and "cluster" cycles mainly to the incorrectly predicted solvation free energies of solvent clusters Sn from the SMD and CPCM continuum solvation models, which is in line with the earlier study of Bryantsev et al., J. Phys. Chem. B, 2008, 112, 9709-9719. When experimental-based solvation free energies of individual solvent molecules and solvent clusters are employed, the "monomer" and "cluster" cycles result in identical numbers. The best overall agreement with experimental-based "bulk" scale lithium cation solvation free energies was obtained for the "monomer" scale, and we recommend this set of values. We expect that further progress in the field is possible if (i) consensus on the accuracy of experimental reference values is achieved; (ii) the most recent continuum solvation models are properly parameterized for all solute-solvent combinations and become widely accessible for testing.
    Language English
    Publishing date 2021-07-22
    Publishing country England
    Document type Journal Article
    ZDB-ID 1476244-4
    ISSN 1463-9084 ; 1463-9076
    ISSN (online) 1463-9084
    ISSN 1463-9076
    DOI 10.1039/d1cp01454d
    Database MEDical Literature Analysis and Retrieval System OnLINE

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