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Spin Density Distribution in Open-Shell Transition Metal Systems: A Comparative Post-Hartree–Fock, Density Functional Theory, and Quantum Monte Carlo Study of the CuCl2 Molecule

Journal of chemical theory and computation, 2014-12, Vol.10 (12), p.5286-5296

2014

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Ammonia Solvation vs Aqueous Solvation of Samarium Diiodide. A Theoretical and Experimental Approach to Understanding Bond Activation Upon Coordination to Sm(II)

Journal of organic chemistry, 2022-02, Vol.87 (3), p.1689-1697

2022

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On the three lowest spin states of Na13+: Hybrid Density Functional Theory and benchmark CASSCF(12,12)+CASPT2 studies

International journal of quantum chemistry, 2022-12, Vol.122 (23), p.n/a

2022

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Entropic Effects on the Aqueous Microsolvation of Protonated Glycine and Protonated β‑Alanine. Hybrid Density Functional Theory Born–Oppenheimer Molecular Dynamics Studies

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2023-03, Vol.127 (8), p.1803-1817

2023

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Experimental and Theoretical Studies on the Implications of Halide-Dependent Aqueous Solvation of Sm(II)

Journal of the American Chemical Society, 2018-12, Vol.140 (48), p.16731-16739

2018

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Experimental and Theoretical Studies on the Aqueous Solvation and Reactivity of SmCl2 and Comparison with SmBr2 and SmI2

Inorganic chemistry, 2019-10, Vol.58 (20), p.13927-13932

2019

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Nonharmonic vibrational effects in HgClOH: An MP2 Born-Oppenheimer molecular dynamics study

International journal of quantum chemistry, 2012-11, Vol.112 (21), p.3484-3489

2012

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Solving the CH_{4}^{-} Riddle: The Fundamental Role of Spin to Explain Metastable Anionic Methane

Physical review letters, 2020-02, Vol.124 (5), p.056001-056001

2020

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The quest for negative methane: The CH4− anion

International journal of modern physics. B, Condensed matter physics, statistical physics, applied physics, 2022-09, Vol.36 (23)

2022

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Solving the CH 4 − Riddle: The Fundamental Role of Spin to Explain Metastable Anionic Methane

Physical review letters, 2020-02, Vol.124 (5), Article 056001

2020

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On the structure of the lowest spin states of Li13+. Hybrid DFT vs. benchmark CASSCF-CASPT2 studies

Computational and theoretical chemistry, 2021-06, Vol.1200, Article 113230

2021

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Scientific outline of Claudio Zicovich-Wilson

Theoretical chemistry accounts, 2018-08, Vol.137 (8), p.1-10, Article 110

2018

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Bond Breaking and Bond Making in Tetraoxygen: Analysis of the O2(X3Σg −) + O2(X3Σg −) ⇆ O4 Reaction Using the Electron Pair Localization Function

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2009-08, Vol.113 (31), p.9014-9021

2009

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Symmetric dissociation of the water molecule with truncation energy error. A benchmark study

Physical chemistry chemical physics : PCCP, 2019-02, Vol.21 (9), p.4953-4964

2019

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Electronic Charge Density Analysis of Li-Doped Polyacetylene: Molecular vs Periodic Descriptions and Nature of Li-to-Chain Bonding

The journal of physical chemistry. B, 2013-01, Vol.117 (2), p.725-730

2013

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Theoretical determination of half-wave potentials for phenanthroline-, bipyridine-, acetylacetonate-, and glycinate-containing copper (II) complexes

Journal of molecular modeling, 2020-07, Vol.26 (7), p.191-191, Article 191

2020

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Proton donor effects on the reactivity of SmI2. Experimental and theoretical studies on methanol solvation vs. aqueous solvation

Dalton transactions : an international journal of inorganic chemistry, 2020-01, Vol.49 (23), p.7897-7902

2020

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Bi- and tridentate stannylphosphines and their coordination to low-valent platinum

Dalton transactions : an international journal of inorganic chemistry, 2019-11, Vol.48 (42), p.15896-1595

2019

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Core excitations of the solid oxygen ε phase: periodic hybrid density functional theory studies with localized atomic basis

Theoretical chemistry accounts, 2018-03, Vol.137 (3), p.1-8, Article 32

2018

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Systematic ab initio calculations on the energetics and stability of covalent O4

The Journal of chemical physics, 2004-06, Vol.120 (21), p.10084-10088

2004

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Nonadditive effects on the stability of Be 3 : A benchmark CASSCF + averaged quadratic coupled cluster study of the equilateral and linear symmetrical configurations

International journal of quantum chemistry, 2012-09, Vol.112 (17), p.2952-2956

2012

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Nonadditive effects on the stability of Be3: A benchmark CASSCF + averaged quadratic coupled cluster study of the equilateral and linear symmetrical configurations

International journal of quantum chemistry, 2012-09, Vol.112 (17), p.2952-2956

2012

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The lithium–thiophene interaction: a critical study using highly correlated electronic structure approaches of quantum chemistry

Theoretical chemistry accounts, 2010-06, Vol.126 (3-4), p.275-287

2010

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Multireference Quantum Monte Carlo Study of the O 4 Molecule

Physical review letters, 2007-10, Vol.99 (15), Article 153001

2007

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The first metals in Mendeleiev’s table: further arguments to place He above Ne and not above Be

Foundations of chemistry, 2014-07, Vol.16 (2), p.87-91

2014

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Spin Density Distribution in Open-Shell Transition Metal Systems: A Comparative Post-Hartree–Fock, Density Functional Theory, and Quantum Monte Carlo Study of the CuCl2 Molecule

Ammonia Solvation vs Aqueous Solvation of Samarium Diiodide. A Theoretical and Experimental Approach to Understanding Bond Activation Upon Coordination to Sm(II)

On the three lowest spin states of Na13+: Hybrid Density Functional Theory and benchmark CASSCF(12,12)+CASPT2 studies

Entropic Effects on the Aqueous Microsolvation of Protonated Glycine and Protonated β‑Alanine. Hybrid Density Functional Theory Born–Oppenheimer Molecular Dynamics Studies

Experimental and Theoretical Studies on the Implications of Halide-Dependent Aqueous Solvation of Sm(II)

Experimental and Theoretical Studies on the Aqueous Solvation and Reactivity of SmCl2 and Comparison with SmBr2 and SmI2

Nonharmonic vibrational effects in HgClOH: An MP2 Born-Oppenheimer molecular dynamics study

Solving the CH_{4}^{-} Riddle: The Fundamental Role of Spin to Explain Metastable Anionic Methane

The quest for negative methane: The CH4− anion

Solving the CH 4 − Riddle: The Fundamental Role of Spin to Explain Metastable Anionic Methane

On the structure of the lowest spin states of Li13+. Hybrid DFT vs. benchmark CASSCF-CASPT2 studies

Scientific outline of Claudio Zicovich-Wilson

Bond Breaking and Bond Making in Tetraoxygen: Analysis of the O2(X3Σg −) + O2(X3Σg −) ⇆ O4 Reaction Using the Electron Pair Localization Function

Symmetric dissociation of the water molecule with truncation energy error. A benchmark study

Electronic Charge Density Analysis of Li-Doped Polyacetylene: Molecular vs Periodic Descriptions and Nature of Li-to-Chain Bonding

Theoretical determination of half-wave potentials for phenanthroline-, bipyridine-, acetylacetonate-, and glycinate-containing copper (II) complexes

Proton donor effects on the reactivity of SmI2. Experimental and theoretical studies on methanol solvation vs. aqueous solvation

Bi- and tridentate stannylphosphines and their coordination to low-valent platinum

Core excitations of the solid oxygen ε phase: periodic hybrid density functional theory studies with localized atomic basis

Systematic ab initio calculations on the energetics and stability of covalent O4

Nonadditive effects on the stability of Be 3 : A benchmark CASSCF + averaged quadratic coupled cluster study of the equilateral and linear symmetrical configurations

Nonadditive effects on the stability of Be3: A benchmark CASSCF + averaged quadratic coupled cluster study of the equilateral and linear symmetrical configurations

The lithium–thiophene interaction: a critical study using highly correlated electronic structure approaches of quantum chemistry

Multireference Quantum Monte Carlo Study of the O 4 Molecule

The first metals in Mendeleiev’s table: further arguments to place He above Ne and not above Be

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