-
2
-
-
22544454504
-
Nuclear magnetic dipole moments from NMR spectra
-
DOI 10.1016/j.cplett.2005.06.022, PII S0009261405008675
-
Antušek, A.; Jackowski, K.; Jaszunski, M.; Makulski, W.; Wilczek, M. Nuclear Magnetic Dipole Moments from NMR Spectra Chem. Phys. Lett. 2005, 411, 111-116 (Pubitemid 41013969)
-
(2005)
Chemical Physics Letters
, vol.411
, Issue.1-3
, pp. 111-116
-
-
Antusek, A.1
Jackowski, K.2
Jaszunski, M.3
Makulski, W.4
Wilczek, M.5
-
3
-
-
84869167620
-
The Determination of Accurate Nuclear Magnetic Dipole Moments and Direct Measurement of NMR Shielding Constants
-
Jaszunski, M.; Antusek, A.; Garbacz, P.; Jackowski, K.; Makulski, W.; Wilczek, M. The Determination of Accurate Nuclear Magnetic Dipole Moments and Direct Measurement of NMR Shielding Constants Prog. Nucl. Magn. Reson. 2012, 67, 49-63
-
(2012)
Prog. Nucl. Magn. Reson.
, vol.67
, pp. 49-63
-
-
Jaszunski, M.1
Antusek, A.2
Garbacz, P.3
Jackowski, K.4
Makulski, W.5
Wilczek, M.6
-
4
-
-
0001606612
-
17O absolute shielding scale
-
DOI 10.1063/1.477501, PII S0021960698301439
-
17O Absolute Shielding Scale J. Chem. Phys. 1998, 109, 8388-8397 (Pubitemid 128672198)
-
(1998)
Journal of Chemical Physics
, vol.109
, Issue.19
, pp. 8388-8397
-
-
Vaara, J.1
Lounila, J.2
Ruud, K.3
Helgaker, T.4
-
5
-
-
84855829723
-
Recent Advances in Wave Function-Based Methods of Molecular-Property Calculations
-
Helgaker, T.; Coriani, S.; Jørgensen, P.; Kristensen, K.; Olsen, J.; Ruud, K. Recent Advances in Wave Function-Based Methods of Molecular-Property Calculations Chem. Rev. 2012, 112, 543-631
-
(2012)
Chem. Rev.
, vol.112
, pp. 543-631
-
-
Helgaker, T.1
Coriani, S.2
Jørgensen, P.3
Kristensen, K.4
Olsen, J.5
Ruud, K.6
-
6
-
-
0000621498
-
Spin-Rotation Interaction and Magnetic Shielding in Molecules
-
Flygare, W. H. Spin-Rotation Interaction and Magnetic Shielding in Molecules J. Chem. Phys. 1964, 41, 793-800
-
(1964)
J. Chem. Phys.
, vol.41
, pp. 793-800
-
-
Flygare, W.H.1
-
7
-
-
33749838646
-
Magnetic-Interactions in Molecules and an Analysis of Molecular Electronic Charge Distribution from Magnetic Parameters
-
Flygare, W. H. Magnetic-Interactions in Molecules and an Analysis of Molecular Electronic Charge Distribution from Magnetic Parameters Chem. Rev. 1974, 74, 653-687
-
(1974)
Chem. Rev.
, vol.74
, pp. 653-687
-
-
Flygare, W.H.1
-
8
-
-
0001156374
-
Calculation of Diamagnetic Shielding in Molecules
-
Flygare, W. H.; Goodisman, J. Calculation of Diamagnetic Shielding in Molecules J. Chem. Phys. 1968, 49, 3122-3125
-
(1968)
J. Chem. Phys.
, vol.49
, pp. 3122-3125
-
-
Flygare, W.H.1
Goodisman, J.2
-
9
-
-
0038179446
-
Microwave Spectroscopy and Nuclear Magnetic Resonance Spectroscopy - What is the Connection?
-
Bryce, D. L.; Wasylishen, R. E. Microwave Spectroscopy and Nuclear Magnetic Resonance Spectroscopy-What is the Connection? Acc. Chem. Res. 2003, 36, 327-334
-
(2003)
Acc. Chem. Res.
, vol.36
, pp. 327-334
-
-
Bryce, D.L.1
Wasylishen, R.E.2
-
11
-
-
0000280315
-
Full four-component relativistic calculations of NMR shielding and indirect spin-spin coupling tensors in hydrogen halides
-
Visscher, L.; Enevoldsen, T.; Saue, T.; Jensen, H. J. Aa.; Oddershede, J. Full Four-Component Relativistic Calculations of NMR Shielding and Indirect Spin-Spin Coupling Tensors in Hydrogen Halides J. Comput. Chem. 1999, 20, 1262-1273 (Pubitemid 129648843)
-
(1999)
Journal of Computational Chemistry
, vol.20
, Issue.12
, pp. 1262-1273
-
-
Visscher, L.1
Enevoldsen, T.2
Saue, T.3
Jensen, H.J.A.4
Oddershede, J.5
-
12
-
-
33645893222
-
Spin-Interactions and the Non-relativistic Limit of Electrodynamics
-
Saue, T. Spin-Interactions and the Non-relativistic Limit of Electrodynamics Adv. Quantum Chem. 2005, 48, 383-405
-
(2005)
Adv. Quantum Chem.
, vol.48
, pp. 383-405
-
-
Saue, T.1
-
13
-
-
0002921499
-
Theoretical and Physical Aspects of Nuclear Shielding
-
In; Webb, G. A. The Royal Society of Chemistry: London
-
Jameson, C. J.; de Dios, A. C. Theoretical and Physical Aspects of Nuclear Shielding. In Nuclear Magnetic Resonance; Webb, G. A., Ed.; The Royal Society of Chemistry: London, 2005; Vol. 34.
-
(2005)
Nuclear Magnetic Resonance
, vol.34
-
-
Jameson, C.J.1
De Dios, A.C.2
-
14
-
-
82455220584
-
Ab Initio Study of NMR Shielding Constants and Spin-Rotation Constants in N, P, and As Diatomic Molecules
-
Antusek, A.; Jaszunski, M.; Olejniczak, M. Ab Initio Study of NMR Shielding Constants and Spin-Rotation Constants in N, P, and As Diatomic Molecules Comput. Theor. Chem. 2011, 970, 54-60
-
(2011)
Comput. Theor. Chem.
, vol.970
, pp. 54-60
-
-
Antusek, A.1
Jaszunski, M.2
Olejniczak, M.3
-
15
-
-
84862580435
-
Theoretical Study of the Nuclear Spin-Molecular Rotation Coupling for Relativistic Electrons and Non-relativistic Nuclei
-
Aucar, I. A.; Gómez, S. S.; Ruiz de Azúa, M. C.; Giribet, C. G. Theoretical Study of the Nuclear Spin-Molecular Rotation Coupling for Relativistic Electrons and Non-relativistic Nuclei J. Chem. Phys. 2012, 136, 204119
-
(2012)
J. Chem. Phys.
, vol.136
, pp. 204119
-
-
Aucar, I.A.1
Gómez, S.S.2
Ruiz De Azúa, M.C.3
Giribet, C.G.4
-
16
-
-
84862104841
-
Tetramethyltin Study by NMR Spectroscopy in the Gas and Liquid Phase
-
Makulski, W. Tetramethyltin Study by NMR Spectroscopy in the Gas and Liquid Phase J. Mol. Struct. 2012, 1017, 45-50
-
(2012)
J. Mol. Struct.
, vol.1017
, pp. 45-50
-
-
Makulski, W.1
-
17
-
-
0011449087
-
An Absolute Chemical Shielding Scale for Tin from NMR Relaxation Study and Molecular Dynamics Simulation
-
Laaksonen, A.; Wasylishen, R. E. An Absolute Chemical Shielding Scale for Tin from NMR Relaxation Study and Molecular Dynamics Simulation J. Am. Chem. Soc. 1995, 117, 392-400
-
(1995)
J. Am. Chem. Soc.
, vol.117
, pp. 392-400
-
-
Laaksonen, A.1
Wasylishen, R.E.2
-
19
-
-
84873423543
-
-
in preparation
-
Malkin, E.; Komorovský, S.; Repisky, M.; Demissie, T. B.; Ruud, K., in preparation.
-
-
-
Malkin, E.1
Komorovský, S.2
Repisky, M.3
Demissie, T.B.4
Ruud, K.5
-
20
-
-
77951675060
-
Fully Relativistic Calculations of NMR Shielding Tensors Using Restricted Magnetically Balanced Basis and Gauge Including Atomic Orbitals
-
Komorovský, S.; Repisky, M.; Malkina, O. L.; Malkin, V. G. Fully Relativistic Calculations of NMR Shielding Tensors Using Restricted Magnetically Balanced Basis and Gauge Including Atomic Orbitals J. Chem. Phys. 2010, 132, 154101
-
(2010)
J. Chem. Phys.
, vol.132
, pp. 154101
-
-
Komorovský, S.1
Repisky, M.2
Malkina, O.L.3
Malkin, V.G.4
-
21
-
-
40849145721
-
A Fully Relativistic Method for Calculation of Nuclear Magnetic Shielding Tensors with a Restricted Magnetically Balanced Basis in the Framework of the Matrix Dirac-Kohn-Sham Equation
-
Komorovský, S.; Repisky, M.; Malkina, O. L.; Malkin, V. G.; Ondík, I. M.; Kaupp, M. A Fully Relativistic Method for Calculation of Nuclear Magnetic Shielding Tensors with a Restricted Magnetically Balanced Basis in the Framework of the Matrix Dirac-Kohn-Sham Equation J. Chem. Phys. 2008, 128, 104101
-
(2008)
J. Chem. Phys.
, vol.128
, pp. 104101
-
-
Komorovský, S.1
Repisky, M.2
Malkina, O.L.3
Malkin, V.G.4
Ondík, I.M.5
Kaupp, M.6
-
22
-
-
4243553426
-
Density-Functional Exchange-Energy Approximation with Correct Asymptotic Behavior
-
Becke, A. D. Density-Functional Exchange-Energy Approximation with Correct Asymptotic Behavior Phys. Rev. A 1988, 38, 3098-3100
-
(1988)
Phys. Rev. A
, vol.38
, pp. 3098-3100
-
-
Becke, A.D.1
-
23
-
-
5944261746
-
Density-Functional Approximation for the Correlation-Energy of the Inhomogeneous Electron-Gas
-
Perdew, J. P. Density-Functional Approximation for the Correlation-Energy of the Inhomogeneous Electron-Gas Phys. Rev. B 1986, 33, 8822-8824
-
(1986)
Phys. Rev. B
, vol.33
, pp. 8822-8824
-
-
Perdew, J.P.1
-
24
-
-
4043083704
-
-
Erratum
-
Erratum: Perdew, J. P. Phys. Rev. B 1986, 34, 7406-7406
-
(1986)
Phys. Rev. B
, vol.34
, pp. 7406-7406
-
-
Perdew, J.P.1
-
25
-
-
0037833475
-
Optimized Slater-Type Basis Sets for the Elements 1-118
-
Lenthe, E. v.; Baerends, E. J. Optimized Slater-Type Basis Sets for the Elements 1-118 J. Comput. Chem. 2003, 24, 1142-1156
-
(2003)
J. Comput. Chem.
, vol.24
, pp. 1142-1156
-
-
Lenthe, E.V.1
Baerends, E.J.2
-
26
-
-
0000458921
-
Geometry Optimizations in the Zero Order Regular Approximation for Relativistic Effects
-
Lenthe, E. v.; Ehlers, A. E.; Baerends, E. J. Geometry Optimizations in the Zero Order Regular Approximation for Relativistic Effects J. Chem. Phys. 1999, 110, 8943-8953
-
(1999)
J. Chem. Phys.
, vol.110
, pp. 8943-8953
-
-
Lenthe, E.V.1
Ehlers, A.E.2
Baerends, E.J.3
-
27
-
-
7944235964
-
-
Vrije Universiteit: Amsterdam, The Netherlands
-
ADF2012, SCM, Theoretical Chemistry; Vrije Universiteit: Amsterdam, The Netherlands, http://www.scm.com
-
ADF2012, SCM, Theoretical Chemistry
-
-
-
28
-
-
84896467124
-
-
version 3.2, relativistic spectroscopy DFT program of authors; with contributions from Arbuznikov, A. V. Bast, R. Ekström, U. Malkin, I. Malkin, E
-
ReSpect, version 3.2, 2012; relativistic spectroscopy DFT program of authors Repisky, M.; Komorovský, S.; Malkin, V. G.; Malkina, O. L.; Ruud, K.; Kaupp, M., with contributions from Arbuznikov, A. V.; Bast, R.; Ekström, U.; Malkin, I.; Malkin, E.
-
(2012)
ReSpect
-
-
Repisky, M.1
Komorovský, S.2
Malkin, V.G.3
Malkina, O.L.4
Ruud, K.5
Kaupp, M.6
-
29
-
-
0031281598
-
Dirac-fock atomic electronic structure calculations using different nuclear charge distributions
-
DOI 10.1006/adnd.1997.0751, PII S0092640X97907518
-
Visscher, L.; Dyall, K. G. Dirac-Fock Atomic Electronic Structure Calculations Using Different Nuclear Charge Distributions At. Data Nucl. Data Tables 1997, 67, 207-224 (Pubitemid 127172249)
-
(1997)
Atomic Data and Nuclear Data Tables
, vol.67
, Issue.2
, pp. 207-224
-
-
Visscher, L.1
Dyall, K.G.2
-
30
-
-
0035935884
-
Polarization consistent basis sets: Principles
-
DOI 10.1063/1.1413524
-
Jensen, F. Polarization Consistent Basis Sets: Principles J. Chem. Phys. 2001, 115, 9113-9125 (Pubitemid 33128016)
-
(2001)
Journal of Chemical Physics
, vol.115
, Issue.20
, pp. 9113-9125
-
-
Jensen, F.1
-
31
-
-
4444283576
-
Polarization Consistent Basis Sets. V. The Elements Si-Cl
-
Jensen, F.; Helgaker, T. Polarization Consistent Basis Sets. V. The Elements Si-Cl J. Chem. Phys. 2004, 121, 3463-3470
-
(2004)
J. Chem. Phys.
, vol.121
, pp. 3463-3470
-
-
Jensen, F.1
Helgaker, T.2
-
32
-
-
33646691791
-
Relativistic quadruple-zeta and revised triple-zeta and double-zeta basis sets for the 4p, 5p, and 6p elements
-
DOI 10.1007/s00214-006-0126-0
-
Dyall, K. G. Relativistic Quadruple-Zeta and Revised Triple-Zeta and Double-Zeta Basis Sets for the 4p, 5p, and 6p Elements Theor. Chem. Acc. 2006, 115, 441-447 (Pubitemid 43736256)
-
(2006)
Theoretical Chemistry Accounts
, vol.115
, Issue.5
, pp. 441-447
-
-
Dyall, K.G.1
-
35
-
-
77249152676
-
Alternative Approach to the Standardization of NMR Spectra. Direct Measurement of Nuclear Magnetic Shielding in Molecules
-
Jackowski, K.; Jaszunski, M.; Wilczek, M. Alternative Approach to the Standardization of NMR Spectra. Direct Measurement of Nuclear Magnetic Shielding in Molecules J. Phys. Chem. A 2010, 114, 2471-2475
-
(2010)
J. Phys. Chem. A
, vol.114
, pp. 2471-2475
-
-
Jackowski, K.1
Jaszunski, M.2
Wilczek, M.3
-
36
-
-
0001017873
-
Need for remeasurements of nuclear magnetic dipole moments
-
Gustavsson, M. G. H.; MaÌŠrtensson-Pendrill, A.-M. Need for Remeasurements of Nuclear Magnetic Dipole Moments Phys. Rev. A 1998, 58, 3611-3618 (Pubitemid 128613693)
-
(1998)
Physical Review A - Atomic, Molecular, and Optical Physics
, vol.58
, Issue.5
, pp. 3611-3618
-
-
Gustavsson, M.G.H.1
Martensson-Pendrill, A.-M.2
-
38
-
-
49349140294
-
NMR Relaxation Studies of Liquid Tetramethyltin
-
Lassigne, C. R.; Wells, E. J. NMR Relaxation Studies of Liquid Tetramethyltin J. Magn. Resonan. 1977, 26, 55-69
-
(1977)
J. Magn. Resonan.
, vol.26
, pp. 55-69
-
-
Lassigne, C.R.1
Wells, E.J.2
|