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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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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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Theoretical study of charge transfer interactions in methanol adsorbed on magnesium oxide

Surface science, 2002-04, Vol.504 (1-3), p.235-243

2002

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Advances in Theoretical and Physical Aspects of Spin-Spin Coupling Constants

Annual Reports on NMR Spectroscopy, 1993, Vol.27, p.255-356

1993

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The polar bond–polarizable bond interaction in 1-X,2-methoxy naphthalenes. An experimental and theoretical study

Journal of molecular structure, 2000-12, Vol.556 (1-3), p.263-273

2000

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RPA AM1 calculations of NMR spin-spin coupling constants: geminal119Sn119Sn couplings

Journal of organometallic chemistry, 1996-11, Vol.524 (1-2), p.1-7

1996

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1H, 13C and 19F NMR studies on fluorinated ethers

Spectrochimica acta. Part A: Molecular spectroscopy, 1988, Vol.44 (8), p.819-822

1988

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RPA AM1 calculations of NMR spin-spin coupling constants: geminal 119Sn 119Sn couplings

Journal of organometallic chemistry, 1996, Vol.524 (1), p.1-7

1996

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Polarization propagator analysis of the through space transmission of spin—spin coupling constants by overlap of lone pairs

Journal of molecular structure, 1993-12, Vol.300, p.467-477

1993

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Theoretical analysis of interactions affecting 1J (CH) NMR couplings in an sp3 hybridized carbon atom. Part 1. The exo-anomeric effect in 3-methoxy-1,2,4,5-tetroxane

Journal of molecular structure. Theochem, 1995-08, Vol.338 (1-3), p.25-30

1995

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Theoretical analysis of interactions affecting 1 J (CH) NMR couplings in an sp 3 hybridized carbon atom. Part 1. The exo-anomeric effect in 3-methoxy-1,2,4,5-tetroxane

Journal of molecular structure. Theochem, 1995, Vol.338 (1), p.25-30

1995

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13C- and 1H-NMR spectra of 2-pyridone derivatives

Journal of molecular structure, 1989-10, Vol.213, p.201-212

1989

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Transmission mechanisms of four-bond 19F 19F coupling constants in fluoropropenes: A theoritical and experimental study

Chemical physics, 1985-09, Vol.98 (2), p.279-287

1985

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through-space transmission of ⁷⁷Se -- ⁷⁷Se coupling constants

Journal of computational chemistry, 1987-04, Vol.8 (3), p.265-271

1987

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Ab initio and sup 17 O NMR study of aromatic compounds with dicoordinate oxygen atoms. (1) Methoxy- and (methylenedioxy)benzene derivatives

Journal of physical chemistry (1952), 1990-09, Vol.94:19

1990

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Inclusion of hydrogen p orbitals in the semiempirical calculation of NMR parameters

Journal of molecular structure. Theochem, 1981-10, Vol.85 (1-2), p.99-106

1981

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Interactions that define the alkylamine side-chain conformation in phenylalkylamine hallucinogens: an ab initio study

Journal of molecular structure. Theochem, 2000-06, Vol.504 (1), p.119-126

2000

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Transmission of spin—spin coupling constants through different paths in bicyclo(2,2,1)heptane: their calculation using inner projections of the polarization propagator

Chemical physics letters, 1983-01, Vol.96 (5), p.560-562

1983

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A theoretical and experimental study of the electric field and magnetic anisotropy effects on proton chemical shifts

Chemical physics, 1987-12, Vol.118 (3), p.325-332

1987

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Natural bond orbitals analysis of C–H⋯O interactions in NCH/H 2 O and NCH/OCH 2 , and their effect on nuclear magnetic shielding constants

Journal of molecular structure. Theochem, 1999-11, Vol.491 (1-3), p.23-31

1999

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Ab initio IPPP-CLOPPA approach to perform bond contribution analysis of NMR coupling constants: 1J(NH) in NH3 as a function of pyramidality

Journal of molecular structure. Theochem, 1998-07, Vol.433 (1-3), p.141-150

1998

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Topological analysis of hydrogen bonding interactions involving CH…O bonds

Journal of molecular structure. Theochem, 1997-08, Vol.401 (1), p.77-85

1997

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New method to study spin-spin coupling constants involving heavy nuclei at the MNDO-RPA level with localized orbitals

Journal of magnetic resonance (1969), 1991-06, Vol.93 (2), p.413-418

1991

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Molecular orbital theory: diagramatic representation of the contribution of the magnetic anisotropy effect on the magnetic shielding constant

Journal of molecular structure. Theochem, 1990-11, Vol.210, p.187-192

1990

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The NMR analysis of the methoxy-group conformation in 4-methoxy-2-nitroaniline

Journal of molecular structure, 1982-01, Vol.81 (1), p.147-149

1982

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

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

Theoretical study of charge transfer interactions in methanol adsorbed on magnesium oxide

Advances in Theoretical and Physical Aspects of Spin-Spin Coupling Constants

The polar bond–polarizable bond interaction in 1-X,2-methoxy naphthalenes. An experimental and theoretical study

RPA AM1 calculations of NMR spin-spin coupling constants: geminal119Sn119Sn couplings

1H, 13C and 19F NMR studies on fluorinated ethers

RPA AM1 calculations of NMR spin-spin coupling constants: geminal 119Sn 119Sn couplings

Polarization propagator analysis of the through space transmission of spin—spin coupling constants by overlap of lone pairs

Theoretical analysis of interactions affecting 1J (CH) NMR couplings in an sp3 hybridized carbon atom. Part 1. The exo-anomeric effect in 3-methoxy-1,2,4,5-tetroxane

Theoretical analysis of interactions affecting 1 J (CH) NMR couplings in an sp 3 hybridized carbon atom. Part 1. The exo-anomeric effect in 3-methoxy-1,2,4,5-tetroxane

13C- and 1H-NMR spectra of 2-pyridone derivatives

Transmission mechanisms of four-bond 19F 19F coupling constants in fluoropropenes: A theoritical and experimental study

through-space transmission of ⁷⁷Se -- ⁷⁷Se coupling constants

Ab initio and sup 17 O NMR study of aromatic compounds with dicoordinate oxygen atoms. (1) Methoxy- and (methylenedioxy)benzene derivatives

Inclusion of hydrogen p orbitals in the semiempirical calculation of NMR parameters

Interactions that define the alkylamine side-chain conformation in phenylalkylamine hallucinogens: an ab initio study

Transmission of spin—spin coupling constants through different paths in bicyclo(2,2,1)heptane: their calculation using inner projections of the polarization propagator

A theoretical and experimental study of the electric field and magnetic anisotropy effects on proton chemical shifts

Natural bond orbitals analysis of C–H⋯O interactions in NCH/H 2 O and NCH/OCH 2 , and their effect on nuclear magnetic shielding constants

Ab initio IPPP-CLOPPA approach to perform bond contribution analysis of NMR coupling constants: 1J(NH) in NH3 as a function of pyramidality

Topological analysis of hydrogen bonding interactions involving CH…O bonds

New method to study spin-spin coupling constants involving heavy nuclei at the MNDO-RPA level with localized orbitals

Molecular orbital theory: diagramatic representation of the contribution of the magnetic anisotropy effect on the magnetic shielding constant

The NMR analysis of the methoxy-group conformation in 4-methoxy-2-nitroaniline

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