Lista de obras - Zoltán Varga - Dominio Público Uruguay

A quasiclassical trajectory study of the N2(X1Σ) + O(3P) → NO(X2Π) + N(4S) reaction

artículo científico publicado en 2016

An improved potential energy surface and multi-temperature quasiclassical trajectory calculations of N2 + N2 dissociation reactions

artículo científico publicado en 2015

Assessment of electronic structure methods for the determination of the ground spin states of Fe(ii), Fe(iii) and Fe(iv) complexes.

artículo científico publicado en 2017

B2N2O4: Prediction of a Magnetic Ground State for a Light Main-Group Molecule

artículo científico publicado en 2015

Conservation of Angular Momentum in Direct Nonadiabatic Dynamics

artículo científico publicado en 2020

Curious matrix effects: a computational, electron diffraction, and vibrational spectroscopic study of dysprosium triiodide

artículo científico publicado en 2010

Direct diabatization based on nonadiabatic couplings: the N/D method

Does the 4f electron configuration affect molecular geometries? A joint computational, vibrational spectroscopic, and electron diffraction study of dysprosium tribromide

artículo científico publicado en 2009

Dynamics of vibrational energy excitation and dissociation in oxygen from direct molecular simulation

article

Erratum: “Global ab initio ground-state potential energy surface of N4” [J. Chem. Phys. 139, 044309 (2013)]

scholarly article published in Journal of Chemical Physics

Gas-phase structures of iron trihalides: a computational study of all iron trihalides and an electron diffraction study of iron trichloride

scientific article published on 01 February 2010

Global ab initio ground-state potential energy surface of N4.

artículo científico publicado en 2013

Global triplet potential energy surfaces for the N2(X1Σ) + O(3P) → NO(X2Π) + N(4S) reaction

artículo científico publicado en 2016

Hyper Open-Shell Excited Spin States of Transition-Metal Compounds: FeF2, FeF2···Ethane, and FeF2···Ethylene

artículo científico publicado en 2018

Hyper Open-Shell States: The Lowest Excited Spin States of O Atom, Fe2+ Ion, and FeF2.

artículo científico publicado en 2017

Is the Inversion of Phosphorus Trihalides (PF3, PCl3, PBr3, and PI3) a Diradical Process?

artículo científico publicado en 2018

Many-Body Permutationally-Invariant-Polynomial Neural-Network Potential Energy Surface for N4

artículo científico publicado en 2020

Molecular constants of aluminum monohalides: caveats for computations of simple inorganic molecules

artículo científico publicado en 2007

Molecular geometry of vanadium dichloride and vanadium trichloride: a gas-phase electron diffraction and computational study

artículo científico publicado en 2010

Molecular structure and vibrational spectra of mixed MDyX4 (M = Li, Na, K, Rb, Cs; X = F, Cl, Br, I) vapor complexes: a computational and matrix-isolation infrared spectroscopic study

artículo científico publicado en 2011

Multi-state pair-density functional theory

scientific article published on 17 September 2020

On the effect of 4f electrons on the structural characteristics of lanthanide trihalides: computational and electron diffraction study of dysprosium trichloride

artículo científico publicado en 2008

Permutationally Restrained Diabatization by Machine Intelligence

scientific article published on 06 January 2021

Potential energy surface of triplet N2O2.

artículo científico publicado en 2016

Potential energy surface of triplet O4

Potential energy surfaces for O + O2 collisions

artículo científico publicado en 2017

Potential energy surfaces of quintet and singlet O4.

artículo científico publicado en 2017

Quasilinear molecule par excellence, SrCl2: structure from high-temperature gas-phase electron diffraction and quantum-chemical calculations--computed structures of SrCl2.argon complexes

artículo científico publicado en 2006

Singlet–triplet competition in the low-lying energy states of C4O4−n S n (n = 1–3) molecules

article

Structure and other molecular properties of actinide trichlorides AnCl3 (An = Th-Cm)

artículo científico publicado en 2013

The elusive structure of CrCl(2): a combined computational and gas-phase electron-diffraction study

scientific article published on 01 January 2008

Theoretical study of the structure and bonding in ThC2 and UC2.

artículo científico publicado en 2011

Water Catalysis of the Reaction of Methanol with OH Radical in the Atmosphere is Negligible

artículo científico publicado en 2020

Lista de obras de Zoltán Varga

A quasiclassical trajectory study of the N2(X1Σ) + O(3P) → NO(X2Π) + N(4S) reaction

An improved potential energy surface and multi-temperature quasiclassical trajectory calculations of N2 + N2 dissociation reactions

Assessment of electronic structure methods for the determination of the ground spin states of Fe(ii), Fe(iii) and Fe(iv) complexes.

B2N2O4: Prediction of a Magnetic Ground State for a Light Main-Group Molecule

Conservation of Angular Momentum in Direct Nonadiabatic Dynamics

Curious matrix effects: a computational, electron diffraction, and vibrational spectroscopic study of dysprosium triiodide

Direct diabatization based on nonadiabatic couplings: the N/D method

Does the 4f electron configuration affect molecular geometries? A joint computational, vibrational spectroscopic, and electron diffraction study of dysprosium tribromide

Dynamics of vibrational energy excitation and dissociation in oxygen from direct molecular simulation

Erratum: “Global ab initio ground-state potential energy surface of N4” [J. Chem. Phys. 139, 044309 (2013)]

Gas-phase structures of iron trihalides: a computational study of all iron trihalides and an electron diffraction study of iron trichloride

Global ab initio ground-state potential energy surface of N4.

Global triplet potential energy surfaces for the N2(X1Σ) + O(3P) → NO(X2Π) + N(4S) reaction

Hyper Open-Shell Excited Spin States of Transition-Metal Compounds: FeF2, FeF2···Ethane, and FeF2···Ethylene

Hyper Open-Shell States: The Lowest Excited Spin States of O Atom, Fe2+ Ion, and FeF2.

Is the Inversion of Phosphorus Trihalides (PF3, PCl3, PBr3, and PI3) a Diradical Process?

Many-Body Permutationally-Invariant-Polynomial Neural-Network Potential Energy Surface for N4

Molecular constants of aluminum monohalides: caveats for computations of simple inorganic molecules

Molecular geometry of vanadium dichloride and vanadium trichloride: a gas-phase electron diffraction and computational study

Molecular structure and vibrational spectra of mixed MDyX4 (M = Li, Na, K, Rb, Cs; X = F, Cl, Br, I) vapor complexes: a computational and matrix-isolation infrared spectroscopic study

Multi-state pair-density functional theory

On the effect of 4f electrons on the structural characteristics of lanthanide trihalides: computational and electron diffraction study of dysprosium trichloride

Permutationally Restrained Diabatization by Machine Intelligence

Potential energy surface of triplet N2O2.

Potential energy surface of triplet O4

Potential energy surfaces for O + O2 collisions

Potential energy surfaces of quintet and singlet O4.

Quasilinear molecule par excellence, SrCl2: structure from high-temperature gas-phase electron diffraction and quantum-chemical calculations--computed structures of SrCl2.argon complexes

Singlet–triplet competition in the low-lying energy states of C4O4−n S n (n = 1–3) molecules

Structure and other molecular properties of actinide trichlorides AnCl3 (An = Th-Cm)

The elusive structure of CrCl(2): a combined computational and gas-phase electron-diffraction study

Theoretical study of the structure and bonding in ThC2 and UC2.

Water Catalysis of the Reaction of Methanol with OH Radical in the Atmosphere is Negligible