Lista de obras - Lukas Bucinsky - Dominio Público Uruguay

A five-coordinate manganese(iii) complex of a salen type ligand with a positive axial anisotropy parameter D.

artículo científico publicado en 2017

Ab initio X(1)0(+) ground state potential curves of Pb···RG dimers (RG = He, Ne, Ar) including spin-orbit effects. Simulation of diffusion coefficients.

artículo científico publicado en 2014

Calculations of hyperfine coupling constant of copper(II) in aqueous environment. Finite temperature molecular dynamics and relativistic effects

artículo científico publicado en 2015

Charge and Spin States in Schiff Base Metal Complexes with a Disiloxane Unit Exhibiting a Strong Noninnocent Ligand Character: Synthesis, Structure, Spectroelectrochemistry, and Theoretical Calculations

artículo científico publicado en 2015

Charge density of 4-methyl-3-[(tetrahydro-2H-pyran-2-yl)oxy]thiazole-2(3H)-thione. A comprehensive multipole refinement, maximum entropy method and density functional theory study

scientific article published on 21 May 2020

Conformational, spectroscopic, and molecular dynamics DFT study of precursors for new potential antibacterial fluoroquinolone drugs

artículo científico publicado en 2014

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

artículo científico publicado en 2019

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

artículo científico publicado en 2020

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

artículo científico publicado en 2018

HFEPR and Computational Studies on the Electronic Structure of a High-Spin Oxidoiron(IV) Complex in Solution

artículo científico publicado en 2016

High-Frequency and -Field EPR (HFEPR) Investigation of a Pseudotetrahedral CrIV Siloxide Complex and Computational Studies of Related CrIVL4 Systems

scientific article published on 25 March 2019

Impact of Substituent Variation on the Presence of Thermal Spin Crossover in a Series of Mononuclear Iron(III) Schiff Base Complexes with Terminal Pseudohalido Co-ligands.

artículo científico publicado en 2017

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

artículo científico publicado en 2017

NO Releasing and Anticancer Properties of Octahedral Ruthenium-Nitrosyl Complexes with Equatorial 1 H-Indazole Ligands

scientific article published on 14 August 2018

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

scientific article published on 02 August 2019

On relativistic effects in ground state potential curves of Zn2, Cd2, and Hg2 dimers. A CCSD(T) study

scientific article published on 01 January 2009

Protonation and electronic structure of 2,6-dichlorophenolindophenolate during reduction. A theoretical study including explicit solvent.

artículo científico publicado en 2016

Relativistic Effects on Metal−Metal Bonding: Comparison of the Performance of ECP and Scalar DKH Description on the Picture of Metal−Metal Bonding in Re2Cl82−

article

Relativistic effects in HgHe and HgXe CCSD(T) ground state potential curves. Low-density viscosity simulations of Hg:Xe mixture

scientific article published on 01 January 2011

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

scientific article published on 12 August 2019

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

artículo científico publicado en 2017

cis-Tetrachlorido-bis(indazole)osmium(iv) and its osmium(iii) analogues: paving the way towards the cis-isomer of the ruthenium anticancer drugs KP1019 and/or NKP1339.

artículo científico publicado en 2017

Lista de obras de Lukas Bucinsky

A five-coordinate manganese(iii) complex of a salen type ligand with a positive axial anisotropy parameter D.

Ab initio X(1)0(+) ground state potential curves of Pb···RG dimers (RG = He, Ne, Ar) including spin-orbit effects. Simulation of diffusion coefficients.

Calculations of hyperfine coupling constant of copper(II) in aqueous environment. Finite temperature molecular dynamics and relativistic effects

Charge and Spin States in Schiff Base Metal Complexes with a Disiloxane Unit Exhibiting a Strong Noninnocent Ligand Character: Synthesis, Structure, Spectroelectrochemistry, and Theoretical Calculations

Charge density of 4-methyl-3-[(tetrahydro-2H-pyran-2-yl)oxy]thiazole-2(3H)-thione. A comprehensive multipole refinement, maximum entropy method and density functional theory study

Conformational, spectroscopic, and molecular dynamics DFT study of precursors for new potential antibacterial fluoroquinolone drugs

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

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

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

HFEPR and Computational Studies on the Electronic Structure of a High-Spin Oxidoiron(IV) Complex in Solution

High-Frequency and -Field EPR (HFEPR) Investigation of a Pseudotetrahedral CrIV Siloxide Complex and Computational Studies of Related CrIVL4 Systems

Impact of Substituent Variation on the Presence of Thermal Spin Crossover in a Series of Mononuclear Iron(III) Schiff Base Complexes with Terminal Pseudohalido Co-ligands.

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

NO Releasing and Anticancer Properties of Octahedral Ruthenium-Nitrosyl Complexes with Equatorial 1 H-Indazole Ligands

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

On relativistic effects in ground state potential curves of Zn2, Cd2, and Hg2 dimers. A CCSD(T) study

Protonation and electronic structure of 2,6-dichlorophenolindophenolate during reduction. A theoretical study including explicit solvent.

Relativistic Effects on Metal−Metal Bonding: Comparison of the Performance of ECP and Scalar DKH Description on the Picture of Metal−Metal Bonding in Re2Cl82−

Relativistic effects in HgHe and HgXe CCSD(T) ground state potential curves. Low-density viscosity simulations of Hg:Xe mixture

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

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

cis-Tetrachlorido-bis(indazole)osmium(iv) and its osmium(iii) analogues: paving the way towards the cis-isomer of the ruthenium anticancer drugs KP1019 and/or NKP1339.