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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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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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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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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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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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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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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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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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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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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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Electronic excitations of C60 aggregates

Physical chemistry chemical physics : PCCP, 2012-10, Vol.14 (37), p.1358-1366

2012

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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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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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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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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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Dynamics of the O + ClO Reaction: Reactive and Vibrational Relaxation Processes

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2014-12, Vol.118 (51), p.12120-12129

2014

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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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Communication: Accurate determination of side-chain torsion angle χ1 in proteins: phenylalanine residues

The Journal of chemical physics, 2011-02, Vol.134 (6), p.061101-061101

2011

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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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Approximating correlation effects in multiconfigurational self-consistent field calculations of spin-spin coupling constants

The Journal of chemical physics, 2008-02, Vol.128 (8), p.084108-084108-9

2008

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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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The absorption spectrum of C60 in n-hexane solution revisited: Fitted experiment and TDDFT/PCM calculations

Chemical physics letters, 2014-02, Vol.593, p.72-76

2014

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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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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

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

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

Density Functional Theory Predictions of Isotropic Hyperfine Coupling Constants

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

Improvements in DFT Calculations of Spin–Spin Coupling Constants

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

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

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

NMR spin-spin coupling constants and hyperconjugative interactions

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

Electronic excitations of C60 aggregates

Modeling EPR parameters of nitrogen containing conjugated radical cations

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

Ultrathin carbon nanotube with single, double, and triple bonds

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

Dynamics of the O + ClO Reaction: Reactive and Vibrational Relaxation Processes

On the molecular electron structure of three phosphinine-containing macrocycles

Communication: Accurate determination of side-chain torsion angle χ1 in proteins: phenylalanine residues

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

Approximating correlation effects in multiconfigurational self-consistent field calculations of spin-spin coupling constants

Estimates of non-relativistic atomic and correlation energies

The absorption spectrum of C60 in n-hexane solution revisited: Fitted experiment and TDDFT/PCM calculations

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

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