-
1
-
-
36149019129
-
Electron coupled interactions between nuclear spins in molecules
-
Ramsey, N. F. Electron coupled interactions between nuclear spins in molecules. Phys. Rev. 1953, 91, 303-307.
-
(1953)
Phys. Rev.
, vol.91
, pp. 303-307
-
-
Ramsey, N.F.1
-
2
-
-
0032509032
-
Correlated calculations of indirect nuclear spin-spin coupling constants using second-order polarization propagator approximations: SOPPA and SOPPA(CCSD)
-
Enevoldsen, T.; Oddershede, J.; Sauer, S. P. A. Correlated calculations of indirect nuclear spin-spin coupling constants using second-order polarization propagator approximations: SOPPA and SOPPA(CCSD). Theor. Chim. Acta 1998, 100, 275-284.
-
(1998)
Theor. Chim. Acta
, vol.100
, pp. 275-284
-
-
Enevoldsen, T.1
Oddershede, J.2
Sauer, S.P.A.3
-
4
-
-
0000584523
-
Ab initio methods for the calculation of NMR shielding constants and indirect spin-spin coupling constants
-
Helgaker, T.; Jaszuński, M.; Ruud, K. Ab initio methods for the calculation of NMR shielding constants and indirect spin-spin coupling constants. Chem. Rev. 1999, 99, 293-352.
-
(1999)
Chem. Rev.
, vol.99
, pp. 293-352
-
-
Helgaker, T.1
Jaszuński, M.2
Ruud, K.3
-
5
-
-
0040689719
-
Basis set dependence of nuclear spin-spin coupling constants
-
Helgaker, T.; Jaszuński, M.; Ruud, K.; Górska, A. Basis set dependence of nuclear spin-spin coupling constants. Theor. Chim. Acta 1998, 99, 175-182.
-
(1998)
Theor. Chim. Acta
, vol.99
, pp. 175-182
-
-
Helgaker, T.1
Jaszuński, M.2
Ruud, K.3
Górska, A.4
-
6
-
-
0035878896
-
2, NH, O, S): Ab initio calculations using optimized contracted basis sets
-
2, NH, O, S): Ab initio calculations using optimized contracted basis sets. J. Chem. Phys. 2001, 115, 1324-1334.
-
(2001)
J. Chem. Phys.
, vol.115
, pp. 1324-1334
-
-
Provasi, P.F.1
Aucar, G.A.2
Sauer, S.P.A.3
-
9
-
-
0035972657
-
NMR spin-spin coupling constants in water molecule: Equilibrium and rovibrational values
-
Casanueva, J.; San Fabián, J.; Díez, E.; Esteban, A. L. NMR spin-spin coupling constants in water molecule: equilibrium and rovibrational values. J. Mol. Struct. 2001, 565, 449-454.
-
(2001)
J. Mol. Struct.
, vol.565
, pp. 449-454
-
-
Casanueva, J.1
San Fabián, J.2
Díez, E.3
Esteban, A.L.4
-
10
-
-
0031212739
-
77Se nuclear shielding in carbon diselenide
-
77Se nuclear shielding in carbon diselenide. J. Chem. Phys. 1997, 107, 1350-1361.
-
(1997)
J. Chem. Phys.
, vol.107
, pp. 1350-1361
-
-
Lounila, J.1
Vaara, J.2
Hiltunen, Y.3
Pulkkinen, A.4
Jokisaari, J.5
Ala-Korpela, M.6
Ruud, K.7
-
11
-
-
0001185992
-
Indirect nuclear spin-spin coupling constants from multiconfigurational linear response theory
-
Vahtras, O.; Ågren, H.; Jørgensen, P.; Jensen, H. J. Aa.; Padkjær, S. B.; Helgaker, T. Indirect nuclear spin-spin coupling constants from multiconfigurational linear response theory. J. Chem. Phys. 1992, 96, 6120-6125.
-
(1992)
J. Chem. Phys.
, vol.96
, pp. 6120-6125
-
-
Vahtras, O.1
Ågren, H.2
Jørgensen, P.3
Jensen, H.J.Aa.4
Padkjær, S.B.5
Helgaker, T.6
-
12
-
-
0035933968
-
Triple excitation effects in coupled-cluster calculations of indirect spin-spin coupling constants
-
Auer, A. A.; Gauss, J. Triple excitation effects in coupled-cluster calculations of indirect spin-spin coupling constants. J. Chem. Phys. 2001, 115, 1619-1622.
-
(2001)
J. Chem. Phys.
, vol.115
, pp. 1619-1622
-
-
Auer, A.A.1
Gauss, J.2
-
14
-
-
0001741543
-
Electron correlation effects on the theoretical calculation of nuclear magnetic resonance spin-spin coupling constants
-
Perera, S. A.; Nooijen, M.; Bartlett, R. J. Electron correlation effects on the theoretical calculation of nuclear magnetic resonance spin-spin coupling constants. J. Chem. Phys. 1996, 104, 3290-3305.
-
(1996)
J. Chem. Phys.
, vol.104
, pp. 3290-3305
-
-
Perera, S.A.1
Nooijen, M.2
Bartlett, R.J.3
-
15
-
-
0002193420
-
The calculation and analysis of isotope effects on the nuclear spin-spin coupling constants of methane at various temperatures
-
Wigglesworth, R. D.; Raynes, W. T.; Sauer, S. P. A.; Oddershede, J. The calculation and analysis of isotope effects on the nuclear spin-spin coupling constants of methane at various temperatures. Mol. Phys. 1997, 92, 77-88.
-
(1997)
Mol. Phys.
, vol.92
, pp. 77-88
-
-
Wigglesworth, R.D.1
Raynes, W.T.2
Sauer, S.P.A.3
Oddershede, J.4
-
16
-
-
0034511587
-
Analytical calculation of nuclear magnetic resonance indirect spin-spin coupling constants at the generalized gradient approximation and hybrid levels of density-functional theory
-
Helgaker, T.; Watson, M.; Handy, N. C. Analytical calculation of nuclear magnetic resonance indirect spin-spin coupling constants at the generalized gradient approximation and hybrid levels of density-functional theory. J. Chem. Phys. 2000, 113, 9402-9409.
-
(2000)
J. Chem. Phys.
, vol.113
, pp. 9402-9409
-
-
Helgaker, T.1
Watson, M.2
Handy, N.C.3
-
17
-
-
0001010310
-
Nuclear magnetic resonance spin-spin coupling constants from density functional theory: Problems and results
-
Malkina, O. L.; Salahub, D. R.; Malkin, V. G. Nuclear magnetic resonance spin-spin coupling constants from density functional theory: Problems and results. J. Chem. Phys. 1996, 105, 8793-8800.
-
(1996)
J. Chem. Phys.
, vol.105
, pp. 8793-8800
-
-
Malkina, O.L.1
Salahub, D.R.2
Malkin, V.G.3
-
18
-
-
0000819301
-
A density functional study of nuclear magnetic resonance spin-spin coupling constants in transition-metal systems
-
Khandogin, J.; Ziegler, T. A density functional study of nuclear magnetic resonance spin-spin coupling constants in transition-metal systems. Spectrochim. Acta A 1999, 55, 607-624.
-
(1999)
Spectrochim. Acta A
, vol.55
, pp. 607-624
-
-
Khandogin, J.1
Ziegler, T.2
-
19
-
-
0035918345
-
Finite perturbation theory-density functional theory calculation of the spin-dipolar contribution to NMR spin-spin coupling constants
-
Peralta, J. E.; Barone, V.; de Azua, M. C. R.; Contreras, R. H. Finite perturbation theory-density functional theory calculation of the spin-dipolar contribution to NMR spin-spin coupling constants. Mol. Phys. 2001, 99, 655-661.
-
(2001)
Mol. Phys.
, vol.99
, pp. 655-661
-
-
Peralta, J.E.1
Barone, V.2
De Azua, M.C.R.3
Contreras, R.H.4
-
20
-
-
0034271229
-
Nuclear magnetic resonance spin-spin coupling constants from coupled perturbed density functional theory
-
Sychrovsky, V.; Grafenstein, J.; Cremer, D. Nuclear magnetic resonance spin-spin coupling constants from coupled perturbed density functional theory. J. Chem. Phys. 2000, 113, 3530-3547.
-
(2000)
J. Chem. Phys.
, vol.113
, pp. 3530-3547
-
-
Sychrovsky, V.1
Grafenstein, J.2
Cremer, D.3
-
21
-
-
0000661915
-
Rotational averaging of magnetic properties of the hydrogen fluoride molecule
-
Åstrand, P.-O.; Ruud, K.; Mikkelsen, K. V.; Helgaker, T. Rotational averaging of magnetic properties of the hydrogen fluoride molecule. J. Chem. Phys. 1999, 110, 9463-9468.
-
(1999)
J. Chem. Phys.
, vol.110
, pp. 9463-9468
-
-
Åstrand, P.-O.1
Ruud, K.2
Mikkelsen, K.V.3
Helgaker, T.4
-
22
-
-
0000196220
-
Calculated spin-spin coupling surfaces in the water molecule; prediction and analysis of J(O,H), J(O,D) and J(H,D) in water isotopomeres
-
Wigglesworth, R. D.; Raynes, W. T.; Sauer, S. P. A.; Oddershede, J. Calculated spin-spin coupling surfaces in the water molecule; prediction and analysis of J(O,H), J(O,D) and J(H,D) in water isotopomeres. Mol. Phys. 1998, 94, 851-862.
-
(1998)
Mol. Phys.
, vol.94
, pp. 851-862
-
-
Wigglesworth, R.D.1
Raynes, W.T.2
Sauer, S.P.A.3
Oddershede, J.4
-
23
-
-
84962459907
-
Vibrational corrections to indirect nuclear spin-spin coupling constants calculated by density-functional theory
-
submitted
-
Ruden, T. A.; Lutnæs, O. B.; Helgaker, T.; Ruud, K. Vibrational corrections to indirect nuclear spin-spin coupling constants calculated by density-functional theory. J. Chem. Phys., submitted.
-
J. Chem. Phys.
-
-
Ruden, T.A.1
Lutnæs, O.B.2
Helgaker, T.3
Ruud, K.4
-
25
-
-
84986808817
-
Some quantum chemical aspects of solvent effects on NMR parameters
-
Ando, I.; Webb, G. A. Some quantum chemical aspects of solvent effects on NMR parameters. Org. Magn. Reson. 1981, 15, 111-130.
-
(1981)
Org. Magn. Reson.
, vol.15
, pp. 111-130
-
-
Ando, I.1
Webb, G.A.2
-
28
-
-
0032399256
-
Solvent effects on NMR spectrum of acetylene calculated by ab initio methods
-
Pecul, M.; Sadlej, J. Solvent effects on NMR spectrum of acetylene calculated by ab initio methods. Chem. Phys. 1998, 234, 111-119.
-
(1998)
Chem. Phys.
, vol.234
, pp. 111-119
-
-
Pecul, M.1
Sadlej, J.2
-
29
-
-
0034189975
-
The nuclear spin-spin coupling constants in methanol and methylamine: Geometry and solvent effects
-
Pecul, M.; Sadlej, J. The nuclear spin-spin coupling constants in methanol and methylamine: geometry and solvent effects. Chem. Phys. 2000, 255, 137-148.
-
(2000)
Chem. Phys.
, vol.255
, pp. 137-148
-
-
Pecul, M.1
Sadlej, J.2
-
30
-
-
84946893847
-
Electrostatic interaction of a solute with a continuum. A direct utilization of ab initio molecular potentials for the prevision of solvent effects
-
Miertuš, S.; Scrocco, E.; Tomasi, J. Electrostatic interaction of a solute with a continuum. A direct utilization of ab initio molecular potentials for the prevision of solvent effects. Chem. Phys. 1981, 55, 117-129.
-
(1981)
Chem. Phys.
, vol.55
, pp. 117-129
-
-
Miertuš, S.1
Scrocco, E.2
Tomasi, J.3
-
31
-
-
84986435825
-
Remarks on the use of the apparent surface charges (ASC) methods in solvation problems: Iterative versus matrix-inversion procedures and the renormalization of the apparent charges
-
Cammi, R.; Tomasi, J. Remarks on the use of the apparent surface charges (ASC) methods in solvation problems: Iterative versus matrix-inversion procedures and the renormalization of the apparent charges. J. Comput. Chem. 1995, 16, 1449-1458.
-
(1995)
J. Comput. Chem.
, vol.16
, pp. 1449-1458
-
-
Cammi, R.1
Tomasi, J.2
-
32
-
-
0031553301
-
Evaluation of solvent effects in isotropic and anisotropic dielectrics and in ionic solutions with a unified integral equation method: Theoretical bases, computational implementation, and numerical applications
-
Mennucci, B.; Cancés, E.; Tomasi, J. Evaluation of solvent effects in isotropic and anisotropic dielectrics and in ionic solutions with a unified integral equation method: Theoretical bases, computational implementation, and numerical applications. J. Phys. Chem. B 1997, 101, 10506-10517.
-
(1997)
J. Phys. Chem. B
, vol.101
, pp. 10506-10517
-
-
Mennucci, B.1
Cancés, E.2
Tomasi, J.3
-
33
-
-
84962440468
-
A second-order, quadratically convergent multiconfigurational self-consistent field polarizable continuum model for equilibrium and nonequilibrium solvation
-
Cammi, R.; Frediani, L.; Mennucci, B.; Tomasi, J.; Ruud, K.; Mikkelsen, K. V. A second-order, quadratically convergent multiconfigurational self-consistent field polarizable continuum model for equilibrium and nonequilibrium solvation. J. Chem. Phys. 2002, 117, 13-26.
-
(2002)
J. Chem. Phys.
, vol.117
, pp. 13-26
-
-
Cammi, R.1
Frediani, L.2
Mennucci, B.3
Tomasi, J.4
Ruud, K.5
Mikkelsen, K.V.6
-
34
-
-
84962424048
-
-
In preparation
-
Mennucci, B.; Tomasi, J.; Frediani, L.; Cammi, R.; Ruud, K. In preparation.
-
-
-
Mennucci, B.1
Tomasi, J.2
Frediani, L.3
Cammi, R.4
Ruud, K.5
-
35
-
-
36549100225
-
Linear and nonlinear response functions for an exact state and for an MCSCF state
-
Olsen, J.; Jørgensen, P. Linear and nonlinear response functions for an exact state and for an MCSCF state. J. Chem. Phys. 1985, 82, 3235-3264.
-
(1985)
J. Chem. Phys.
, vol.82
, pp. 3235-3264
-
-
Olsen, J.1
Jørgensen, P.2
-
36
-
-
0000465015
-
Molecular integral of diamagnetic contribution to nuclear spin-spin coupling constant
-
Matsuoka, D.; Aoyama, T. Molecular integral of diamagnetic contribution to nuclear spin-spin coupling constant. J. Chem. Phys. 1980, 73, 5718-5720.
-
(1980)
J. Chem. Phys.
, vol.73
, pp. 5718-5720
-
-
Matsuoka, D.1
Aoyama, T.2
-
39
-
-
84962424041
-
-
In preparation
-
Cammi, R.; Frediani, L.; Ruud, K.; Mennucci, B.; Tomasi, J. In preparation.
-
-
-
Cammi, R.1
Frediani, L.2
Ruud, K.3
Mennucci, B.4
Tomasi, J.5
-
40
-
-
84962459881
-
-
In preparation
-
Frediani, L.; Pomelli, C. S.; Cammi, R.; Ruud, K.; Tomasi, J. In preparation.
-
-
-
Frediani, L.1
Pomelli, C.S.2
Cammi, R.3
Ruud, K.4
Tomasi, J.5
-
41
-
-
0003498748
-
-
Helgaker, T.; Jensen, H. J. Aa.; Jørgensen, P.; Olsen, J.; Ruud, K.; Ågren, H.; Auer, A. A.; Bak, K. L.; Bakken, V.; Christiansen, O.; Coriani, S.; Dahle, P.; Dalskov, E. K.; Enevoldsen, T.; Fernandez, B.; Hättig, C.; Hald, K.; Halkier, A.; Heiberg, H.; Hettema, H.; Jonsson, D.; Kirpekar, S.; Kobayashi, R.; Koch, H.; Mikkelsen, K. V.; Norman, P.; Packer, M. J.; Pedersen, T. B.; Ruden, T. A.; Sanchez, A.; Saue, T.; Sauer, S. P. A.; Schimmelpfennig, B.; Sylvester-Hvid, K.O.; Taylor, P. R.; and Vahtras, O. Dalton, an ab initio electronic structure program, Release 1.2. See http://www.kjemi.uio.no/software/dalton/dalton.html, 2001.
-
(2001)
Dalton, an Ab Initio Electronic Structure Program, Release 1.2
-
-
Helgaker, T.1
Jensen, H.J.Aa.2
Jørgensen, P.3
Olsen, J.4
Ruud, K.5
Ågren, H.6
Auer, A.A.7
Bak, K.L.8
Bakken, V.9
Christiansen, O.10
Coriani, S.11
Dahle, P.12
Dalskov, E.K.13
Enevoldsen, T.14
Fernandez, B.15
Hättig, C.16
Hald, K.17
Halkier, A.18
Heiberg, H.19
Hettema, H.20
Jonsson, D.21
Kirpekar, S.22
Kobayashi, R.23
Koch, H.24
Mikkelsen, K.V.25
Norman, P.26
Packer, M.J.27
Pedersen, T.B.28
Ruden, T.A.29
Sanchez, A.30
Saue, T.31
Sauer, S.P.A.32
Schimmelpfennig, B.33
Sylvester-Hvid, K.O.34
Taylor, P.R.35
Vahtras, O.36
more..
-
42
-
-
0029788668
-
13C spin-spin coupling tensors in benzene as determined experimentally by liquid crystal NMR and theoretically by ab initio calculations
-
13C spin-spin coupling tensors in benzene as determined experimentally by liquid crystal NMR and theoretically by ab initio calculations. J. Am. Chem. Soc. 1996, 118, 8879-8886.
-
(1996)
J. Am. Chem. Soc.
, vol.118
, pp. 8879-8886
-
-
Kaski, J.1
Vaara, J.2
Jokisaari, J.3
-
44
-
-
0000886059
-
NMR study of aromatic-aromatic interactions for benzene and some other fundamental aromatic systems using alignment of aromatics in strong magnetic field
-
Laatikainen, R.; Ratilainen, J.; Sebastian, R.; Santa, H. NMR study of aromatic-aromatic interactions for benzene and some other fundamental aromatic systems using alignment of aromatics in strong magnetic field. J. Am. Chem. Soc. 1995, 117, 11006-11010.
-
(1995)
J. Am. Chem. Soc.
, vol.117
, pp. 11006-11010
-
-
Laatikainen, R.1
Ratilainen, J.2
Sebastian, R.3
Santa, H.4
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