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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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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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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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Influence of the Preparation Route of Bimetallic Pt−Au Nanoparticle Electrocatalysts for the Oxygen Reduction Reaction

Journal of physical chemistry. C, 2007-02, Vol.111 (7), p.2913-2923

2007

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Vicinal fluorine-fluorine coupling constants: Fourier analysis

The Journal of chemical physics, 2004-10, Vol.121 (13), p.6268-6276

2004

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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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Basis sets and active space in multiconfigurational self-consistent field calculations of nuclear magnetic resonance spin–spin coupling constants

The Journal of chemical physics, 1998-11, Vol.109 (19), p.8168-8181

1998

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MCSCF calculations of NMR spin–spin coupling constant of the HF molecule

The Journal of chemical physics, 2000-03, Vol.112 (9), p.4143-4152

2000

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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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Emerging DFT Methods and Their Importance for Challenging Molecular Systems with Orbital Degeneracy

Computation, 2019, Vol.7 (4), p.62

2019

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Communication: Accurate determination of side-chain torsion angle χ 1 in proteins: Phenylalanine residues

The Journal of chemical physics, 2011-02, Vol.134 (6), p.061101-061101-4

2011

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Nonempirical (double‐hybrid) density functionals applied to atomic excitation energies: A systematic basis set investigation

International journal of quantum chemistry, 2020-06, Vol.120 (11), p.n/a

2020

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Effects of methods and basis set on ab initio calculations of electronic transport through hydrogenated Pt nanocontacts

International journal of quantum chemistry, 2008-08, Vol.108 (10), p.1637-1644

2008

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Autoevaluación de centros educativos: Cómo mejorar desde dentro

2013

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Spin–spin coupling constants in ethylene: equilibrium values

Chemical physics letters, 2002-07, Vol.361 (1), p.159-168

2002

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Singlet‐Triplet Excited‐State Inversion in Heptazine and Related Molecules: Assessment of TD‐DFT and ab initio Methods

Chemphyschem, 2021-03, Vol.22 (6), p.553-560

2021

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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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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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Theoretical DFT karplus equations: Amino acid side-chain torsion angle [chi]1

International journal of quantum chemistry, 2013-03, Vol.113 (5), p.656

2013

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Analysis of Contributions to Spin–Spin Coupling Constants by the Natural J-Coupling Method

High Resolution NMR Spectroscopy : Understanding Molecules and their Electronic Structures, 2013, Vol.3, p.161-207

2013

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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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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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Vicinal proton–proton coupling constants: MCSCF ab initio calculations of ethane

Chemical physics letters, 1999-11, Vol.314 (1-2), p.168-175

1999

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

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

2013

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Vicinal Fluorine–Proton Coupling Constants: II. Individual Substituent Effects

Journal of magnetic resonance (1997), 1998-08, Vol.133 (2), p.255-265

1998

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Improvements in DFT Calculations of Spin–Spin Coupling Constants

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

Assessment of DFT functionals with fluorine-fluorine coupling constants

Influence of the Preparation Route of Bimetallic Pt−Au Nanoparticle Electrocatalysts for the Oxygen Reduction Reaction

Vicinal fluorine-fluorine coupling constants: Fourier analysis

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

Basis sets and active space in multiconfigurational self-consistent field calculations of nuclear magnetic resonance spin–spin coupling constants

MCSCF calculations of NMR spin–spin coupling constant of the HF molecule

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

Emerging DFT Methods and Their Importance for Challenging Molecular Systems with Orbital Degeneracy

Communication: Accurate determination of side-chain torsion angle χ 1 in proteins: Phenylalanine residues

Nonempirical (double‐hybrid) density functionals applied to atomic excitation energies: A systematic basis set investigation

Effects of methods and basis set on ab initio calculations of electronic transport through hydrogenated Pt nanocontacts

Autoevaluación de centros educativos: Cómo mejorar desde dentro

Spin–spin coupling constants in ethylene: equilibrium values

Singlet‐Triplet Excited‐State Inversion in Heptazine and Related Molecules: Assessment of TD‐DFT and ab initio Methods

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

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

Theoretical DFT karplus equations: Amino acid side-chain torsion angle [chi]1

Analysis of Contributions to Spin–Spin Coupling Constants by the Natural J-Coupling Method

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

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

Vicinal proton–proton coupling constants: MCSCF ab initio calculations of ethane

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

Vicinal Fluorine–Proton Coupling Constants: II. Individual Substituent Effects

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