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Theoretical Isotropic Hyperfine Coupling Constants of Third-Row Nuclei (29Si, 31P, and 33S)

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2005-08, Vol.109 (33), p.7626-7635

2005

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Computational Protocol to Evaluate Side-Chain Vicinal Spin–Spin Coupling Constants and Karplus Equation in Amino Acids: Alanine Dipeptide Model

Journal of chemical theory and computation, 2019-07, Vol.15 (7), p.4252-4263

2019

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DFT Calculations of Isotropic Hyperfine Coupling Constants of Nitrogen Aromatic Radicals: The Challenge of Nitroxide Radicals

Journal of chemical theory and computation, 2011-01, Vol.7 (1), p.169-179

2011

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Towards quantifying the role of exact exchange in the prediction hydrogen bond spin-spin coupling constants involving fluorine

The Journal of chemical physics, 2016-08, Vol.145 (8), p.084301-084301

2016

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Performance of wave function and density functional methods for water hydrogen bond spin–spin coupling constants

Journal of molecular modeling, 2017-04, Vol.23 (4), p.134-10, Article 134

2017

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Density Functional Theory Study of 14N Isotropic Hyperfine Coupling Constants of Organic Radicals

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2006-12, Vol.110 (50), p.13600-13608

2006

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Estimates of non-relativistic atomic and correlation energies

Journal of physics. B, Atomic, molecular, and optical physics, 2005-02, Vol.38 (3), p.279-284

2005

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Assessment of DFT functionals with fluorine-fluorine coupling constants

Molecular physics, 2015-07, Vol.113 (13-14), p.1924-1936

2015

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Acid-base behavior of triazoleporphyrazines in proton-donating media

Journal of physical organic chemistry, 2005-04, Vol.18 (4), p.329-335

2005

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A mathematical model applied for assisting the estimation of PMI in a case of forensic importance. First record of Conicera similis (Diptera: Phoridae) in a corpse

Forensic science international, 2013-09, Vol.231 (1), p.e11-e18

2013

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Modeling EPR parameters of nitrogen containing conjugated radical cations

RSC advances, 2015-01, Vol.5 (77), p.62551-62562

2015

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Single-Sheeted Double Many-Body Expansion Potential Energy Surface for Ground-State ClO2

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2014-07, Vol.118 (26), p.4851-4862

2014

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Computational NMR coupling constants: Shifting and scaling factors for evaluating 1JCH

Magnetic resonance in chemistry, 2013-12, Vol.51 (12), p.775-787

2013

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Ultrathin carbon nanotube with single, double, and triple bonds

Physical review letters, 2012-09, Vol.109 (10), p.105501-105501, Article 105501

2012

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Density Functional Theory Predictions of Isotropic Hyperfine Coupling Constants

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2005-02, Vol.109 (6), p.1114-1124

2005

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Approximate STO functions for the first-row transition metal atoms

Journal of computational chemistry, 1991-12, Vol.12 (10), p.1172-1181

1991

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Single-exponent Slater function expansions of the He atom 1s orbital and its isoelectronic series

Chemical physics letters, 1993-05, Vol.207 (2), p.270-274

1993

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On the molecular electron structure of three phosphinine-containing macrocycles

Journal of computational chemistry, 2007-04, Vol.28 (5), p.958-966

2007

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Improvements in DFT Calculations of Spin–Spin Coupling Constants

Journal of chemical theory and computation, 2014-11, Vol.10 (11), p.4938-4949

2014

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Molecular Structure of Chloro-dodecafluorosubphthalocyanato Boron(III) by Gas-Phase Electron Diffraction and Quantum Chemical Calculations

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2007-05, Vol.111 (20), p.4542-4550

2007

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Karplus Equation for 3 J HH Spin−Spin Couplings with Unusual 3 J(180°) < 3 J(0°) Relationship

Journal of chemical theory and computation, 2008-09, Vol.4 (9), p.1494-1500

2008

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Molecular Schrödinger-Riccati calculations : The potential energy curve of the hydrogen molecule

Journal of mathematical chemistry, 2005-11, Vol.38 (4), p.565-573

2005

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Polarized basis sets of Slater-type orbitals: H to Ne atoms

Journal of computational chemistry, 2003-05, Vol.24 (7), p.859-868

2003

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NMR spin-spin coupling constants and hyperconjugative interactions

International journal of quantum chemistry, 2010-03, Vol.110 (3), p.532-539

2010

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Effects of the 3- and 4-Methoxy and Acetamide Substituents and Solvent Environment on the Electronic Properties of N-Substituted 1,8-Naphthalimide Derivatives

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2007-10, Vol.111 (39), p.9724-9732

2007

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Theoretical Isotropic Hyperfine Coupling Constants of Third-Row Nuclei (29Si, 31P, and 33S)

Computational Protocol to Evaluate Side-Chain Vicinal Spin–Spin Coupling Constants and Karplus Equation in Amino Acids: Alanine Dipeptide Model

DFT Calculations of Isotropic Hyperfine Coupling Constants of Nitrogen Aromatic Radicals: The Challenge of Nitroxide Radicals

Towards quantifying the role of exact exchange in the prediction hydrogen bond spin-spin coupling constants involving fluorine

Performance of wave function and density functional methods for water hydrogen bond spin–spin coupling constants

Density Functional Theory Study of 14N Isotropic Hyperfine Coupling Constants of Organic Radicals

Estimates of non-relativistic atomic and correlation energies

Assessment of DFT functionals with fluorine-fluorine coupling constants

Acid-base behavior of triazoleporphyrazines in proton-donating media

A mathematical model applied for assisting the estimation of PMI in a case of forensic importance. First record of Conicera similis (Diptera: Phoridae) in a corpse

Modeling EPR parameters of nitrogen containing conjugated radical cations

Single-Sheeted Double Many-Body Expansion Potential Energy Surface for Ground-State ClO2

Computational NMR coupling constants: Shifting and scaling factors for evaluating 1JCH

Ultrathin carbon nanotube with single, double, and triple bonds

Density Functional Theory Predictions of Isotropic Hyperfine Coupling Constants

Approximate STO functions for the first-row transition metal atoms

Single-exponent Slater function expansions of the He atom 1s orbital and its isoelectronic series

On the molecular electron structure of three phosphinine-containing macrocycles

Improvements in DFT Calculations of Spin–Spin Coupling Constants

Molecular Structure of Chloro-dodecafluorosubphthalocyanato Boron(III) by Gas-Phase Electron Diffraction and Quantum Chemical Calculations

Karplus Equation for 3 J HH Spin−Spin Couplings with Unusual 3 J(180°) < 3 J(0°) Relationship

Molecular Schrödinger-Riccati calculations : The potential energy curve of the hydrogen molecule

Polarized basis sets of Slater-type orbitals: H to Ne atoms

NMR spin-spin coupling constants and hyperconjugative interactions

Effects of the 3- and 4-Methoxy and Acetamide Substituents and Solvent Environment on the Electronic Properties of N-Substituted 1,8-Naphthalimide Derivatives

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