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Importance of Relativistic Effects and Electron Correlation in Structure Factors and Electron Density of Diphenyl Mercury and Triphenyl Bismuth

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2016-08, Vol.120 (33), p.6650-6669

2016

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On the hydrogen storage performance of Cu-doped and Cu-decorated graphene quantum dots: a computational study

Theoretical chemistry accounts, 2020-11, Vol.139 (11), Article 167

2020

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Quantum Crystallography: Current Developments and Future Perspectives

Chemistry : a European journal, 2018-08, Vol.24 (43), p.10881-10905

2018

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Relativistic quantum crystallography of diphenyl‐ and dicyanomercury. Theoretical structure factors and Hirshfeld atom refinement

Acta crystallographica. Section A, Foundations and advances, 2019-09, Vol.75 (5), p.705-717

2019

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Tailoring the hydrogen storage performance of the Cr-, Mn-, and Fe-doped circumcoronenes by the presence of N and B co-dopants: Computational study

International journal of hydrogen energy, 2022-09, Vol.47 (81), p.34570-34582

2022

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Structure functionality relationship of flavonoids (myricetin, morin, taxifolin and 3′,4′-dihydroxyflavone). A computational study via the cupric ion probe

Journal of molecular structure, 2020-12, Vol.1222, p.128923, Article 128923

2020

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Nickel(II) Complexes with Redox Noninnocent Octaazamacrocycles as Catalysts in Oxidation Reactions

Inorganic chemistry, 2019-08, Vol.58 (16), p.11133-11145

2019

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Molecular docking and machine learning affinity prediction of compounds identified upon softwood bark extraction to the main protease of the SARS-CoV-2 virus

Biophysical chemistry, 2022-09, Vol.288, p.106854-106854, Article 106854

2022

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HgH2 meets relativistic quantum crystallography. How to teach relativity to a non‐relativistic wavefunction

Acta crystallographica. Section A, Foundations and advances, 2021-01, Vol.77 (1), p.54-66

2021

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Ni Oxidation State and Ligand Saturation Impact on the Capability of Octaazamacrocyclic Complexes to Bind and Reduce CO2

Molecules (Basel, Switzerland), 2021-07, Vol.26 (14), p.4139

2021

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Coordination bonding in dicopper and dichromium tetrakis(μ‐acetato)‐diaqua complexes: Nature, strength, length, and topology

Journal of computational chemistry, 2020-03, Vol.41 (7), p.698-714

2020

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Isomerization pathway of a C–C sigma bond in a bis(octaazamacrocycle)dinickel(II) complex activated by deprotonation: a DFT study

Theoretical chemistry accounts, 2024, Vol.143 (4), p.26-26

2024

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Conformational, Spectroscopic, and Molecular Dynamics DFT Study of Precursors for New Potential Antibacterial Fluoroquinolone Drugs

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2014-10, Vol.118 (40), p.9540-9551

2014

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Additivity in kramers pairs symmetry: Multiplets with up to four unpaired electrons

International journal of quantum chemistry, 2016-07, Vol.116 (13), p.1040-1048

2016

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Diastereomeric dinickel(II) complexes with non-innocent bis(octaazamacrocyclic) ligands: isomerization, spectroelectrochemistry, DFT calculations and use in catalytic oxidation of cyclohexane

Dalton transactions : an international journal of inorganic chemistry, 2022-03, Vol.51 (13), p.5151-5167

2022

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Theoretical study of Fe-based biomimetic complexes interaction with nitrogen and hydrogen: energetics, QTAIM analysis, and the performance of xTB

Chemical physics impact, 2023-12, Vol.7, p.100299, Article 100299

2023

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Detection of simple inorganic and organic molecules over Cu-decorated circumcoronene: a combined DFT and QTAIM study

Physical chemistry chemical physics : PCCP, 2018, Vol.20 (23), p.16021-16032

2018

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Picture change error correction of radon atom electron density

The Journal of chemical physics, 2010-11, Vol.133 (17), p.174125-174125-14

2010

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Copper atom representation in charge density analysis of (5-chlorosalicylate)-(2,9-dimethylphenanthroline)-(aqua) copper complex: Experimental and theoretical study

Journal of molecular structure, 2017-05, Vol.1135, p.186-196

2017

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Spectroelectrochemical, photochemical and theoretical study of octaazamacrocyclic nickel(II) complexes exhibiting unusual solvent-dependent deprotonation of methylene group

Electrochimica acta, 2019-12, Vol.326, p.135006, Article 135006

2019

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Study of the picture change error at the 2nd order Douglas Kroll Hess level of theory. Electron and spin density and structure factors of the Bis[bis(methoxycarbimido) aminato] copper (II) complex

Chemical physics, 2012-02, Vol.395, p.44-53

2012

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Picture change error correction in the radial distributions of canonical orbital densities and total electron density of radon atom: the effect of the size of nucleus and the basis set limit

Theoretical chemistry accounts, 2011-05, Vol.129 (2), p.181-197

2011

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Ligand Substituent Effects in Manganese Pyridinophane Complexes: Implications for Oxygen-Evolving Catalysis

Inorganic chemistry, 2017-11, Vol.56 (22), p.14315-14325

2017

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Copper(II) complexes with new fluoroquinolones: Synthesis, structure, spectroscopic and theoretical study, DNA damage, cytotoxicity and antiviral activity

Journal of inorganic biochemistry, 2015-09, Vol.150, p.160-173

2015

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Spectroscopic and Computational Studies of Spin States of Iron(IV) Nitrido and Imido Complexes

Inorganic chemistry, 2017-04, Vol.56 (8), p.4751-4768

2017

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Importance of Relativistic Effects and Electron Correlation in Structure Factors and Electron Density of Diphenyl Mercury and Triphenyl Bismuth

On the hydrogen storage performance of Cu-doped and Cu-decorated graphene quantum dots: a computational study

Quantum Crystallography: Current Developments and Future Perspectives

Relativistic quantum crystallography of diphenyl‐ and dicyanomercury. Theoretical structure factors and Hirshfeld atom refinement

Tailoring the hydrogen storage performance of the Cr-, Mn-, and Fe-doped circumcoronenes by the presence of N and B co-dopants: Computational study

Structure functionality relationship of flavonoids (myricetin, morin, taxifolin and 3′,4′-dihydroxyflavone). A computational study via the cupric ion probe

Nickel(II) Complexes with Redox Noninnocent Octaazamacrocycles as Catalysts in Oxidation Reactions

Molecular docking and machine learning affinity prediction of compounds identified upon softwood bark extraction to the main protease of the SARS-CoV-2 virus

HgH2 meets relativistic quantum crystallography. How to teach relativity to a non‐relativistic wavefunction

Ni Oxidation State and Ligand Saturation Impact on the Capability of Octaazamacrocyclic Complexes to Bind and Reduce CO2

Coordination bonding in dicopper and dichromium tetrakis(μ‐acetato)‐diaqua complexes: Nature, strength, length, and topology

Isomerization pathway of a C–C sigma bond in a bis(octaazamacrocycle)dinickel(II) complex activated by deprotonation: a DFT study

Conformational, Spectroscopic, and Molecular Dynamics DFT Study of Precursors for New Potential Antibacterial Fluoroquinolone Drugs

Additivity in kramers pairs symmetry: Multiplets with up to four unpaired electrons

Diastereomeric dinickel(II) complexes with non-innocent bis(octaazamacrocyclic) ligands: isomerization, spectroelectrochemistry, DFT calculations and use in catalytic oxidation of cyclohexane

Theoretical study of Fe-based biomimetic complexes interaction with nitrogen and hydrogen: energetics, QTAIM analysis, and the performance of xTB

Detection of simple inorganic and organic molecules over Cu-decorated circumcoronene: a combined DFT and QTAIM study

Picture change error correction of radon atom electron density

Copper atom representation in charge density analysis of (5-chlorosalicylate)-(2,9-dimethylphenanthroline)-(aqua) copper complex: Experimental and theoretical study

Spectroelectrochemical, photochemical and theoretical study of octaazamacrocyclic nickel(II) complexes exhibiting unusual solvent-dependent deprotonation of methylene group

Study of the picture change error at the 2nd order Douglas Kroll Hess level of theory. Electron and spin density and structure factors of the Bis[bis(methoxycarbimido) aminato] copper (II) complex

Picture change error correction in the radial distributions of canonical orbital densities and total electron density of radon atom: the effect of the size of nucleus and the basis set limit

Ligand Substituent Effects in Manganese Pyridinophane Complexes: Implications for Oxygen-Evolving Catalysis

Copper(II) complexes with new fluoroquinolones: Synthesis, structure, spectroscopic and theoretical study, DNA damage, cytotoxicity and antiviral activity

Spectroscopic and Computational Studies of Spin States of Iron(IV) Nitrido and Imido Complexes

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