-
4
-
-
0542393012
-
Studies of Tungsten-183 Magnetic Shielding by Heteronuclear Magnetic Double and Triple Resonance
-
McFarlane, H. C. E.; McFarlane, W.; Rycroft, D. S. Studies of Tungsten-183 Magnetic Shielding by Heteronuclear Magnetic Double and Triple Resonance J. Chem. Soc., Dalton Trans. 1976, 1616-1622
-
(1976)
J. Chem. Soc., Dalton Trans.
, pp. 1616-1622
-
-
McFarlane, H.C.E.1
McFarlane, W.2
Rycroft, D.S.3
-
8
-
-
0004967958
-
Theoretical Aspects of Isotope Effects on Nuclear Shielding
-
Jameson, C. J.; Osten, H.-J. Theoretical Aspects of Isotope Effects on Nuclear Shielding Annu. Rep. NMR Spectrosc. 1986, 17, 1-78
-
(1986)
Annu. Rep. NMR Spectrosc.
, vol.17
, pp. 1-78
-
-
Jameson, C.J.1
Osten, H.-J.2
-
9
-
-
0000505685
-
Water Exchange of Trans-dichlorodiaquaplatinum(II) and Tetraaquaplatinum(II) Studied by an Oxidative-addition Quenching Technique. Isotopic Shifts and Platinum-195 NMR Chemical Shifts for Mixed Chloro-aqua Complexes of Platinum(II) and Platinum(IV)
-
Groening, O.; Elding, L. I. Water Exchange of Trans- dichlorodiaquaplatinum(II) and Tetraaquaplatinum(II) Studied by an Oxidative-addition Quenching Technique. Isotopic Shifts and Platinum-195 NMR Chemical Shifts for Mixed Chloro-aqua Complexes of Platinum(II) and Platinum(IV) Inorg. Chem. 1989, 28, 3366-3372
-
(1989)
Inorg. Chem.
, vol.28
, pp. 3366-3372
-
-
Groening, O.1
Elding, L.I.2
-
11
-
-
49149093538
-
4- n (n = 6,5,4) Species as a Fingerprint for Unambiguous Assignment of Isotopic Stereoisomers
-
4- n (n = 6,5,4) Species as a Fingerprint for Unambiguous Assignment of Isotopic Stereoisomers Dalton Trans. 2008, 31, 4113-4117
-
(2008)
Dalton Trans.
, vol.31
, pp. 4113-4117
-
-
Gerber, W.J.1
Murray, P.2
Koch, K.R.3
-
16
-
-
84865033160
-
4- n (n = 2-5) Complexes in an Acidic Aqueous Solution
-
4- n (n = 2-5) Complexes in an Acidic Aqueous Solution Dalton Trans. 2012, 41, 10533-10542
-
(2012)
Dalton Trans.
, vol.41
, pp. 10533-10542
-
-
Murray, P.1
Gerber, W.J.2
Koch, K.R.3
-
17
-
-
50549095022
-
DFT Computations of Transition-Metal Chemical Shifts
-
Bühl, M. DFT Computations of Transition-Metal Chemical Shifts Annu. Rep. NMR Spectrosc. 2008, 64, 77-126
-
(2008)
Annu. Rep. NMR Spectrosc.
, vol.64
, pp. 77-126
-
-
Bühl, M.1
-
18
-
-
2942513531
-
3- Studied by Relativistic Density Functional Theory
-
3- Studied by Relativistic Density Functional Theory Chem.-Eur. J. 2004, 10, 2581-2589
-
(2004)
Chem.-Eur. J.
, vol.10
, pp. 2581-2589
-
-
Autschbach, J.1
Le Guennic, B.2
-
19
-
-
33646417038
-
195Pt Chemical Shifts by Density Functional Computations: The Importance of Unspecific Solvent Effects and the Dependence of Pt Magnetic Shielding Constants on Structural Parameters
-
195Pt Chemical Shifts by Density Functional Computations: The Importance of Unspecific Solvent Effects and the Dependence of Pt Magnetic Shielding Constants on Structural Parameters Inorg. Chem. 2006, 45, 3316-3324
-
(2006)
Inorg. Chem.
, vol.45
, pp. 3316-3324
-
-
Sterzel, M.1
Autschbach, J.2
-
20
-
-
55249096011
-
Analyzing Pt Chemical Shifts Calculated from Relativistic Density Functional Theory Using Localized Orbitals: The Role of Pt 5d Lone Pairs
-
Autschbach, J.; Zheng, S. H. Analyzing Pt Chemical Shifts Calculated from Relativistic Density Functional Theory Using Localized Orbitals: The Role of Pt 5d Lone Pairs Magn. Reson. Chem. 2008, 46, S45-S55
-
(2008)
Magn. Reson. Chem.
, vol.46
-
-
Autschbach, J.1
Zheng, S.H.2
-
25
-
-
78650715734
-
Water versus Acetonitrile Coordination to Uranyl. Density Functional Study of Cooperative Polarization Effects in Solution
-
Bühl, M.; Sieffert, N.; Chaumont, A.; Wipff, G. Water versus Acetonitrile Coordination to Uranyl. Density Functional Study of Cooperative Polarization Effects in Solution Inorg. Chem. 2011, 50, 299-308
-
(2011)
Inorg. Chem.
, vol.50
, pp. 299-308
-
-
Bühl, M.1
Sieffert, N.2
Chaumont, A.3
Wipff, G.4
-
26
-
-
13444257506
-
Performance of Molecular Orbital Methods and Density Functional Theory in the Computation of Geometries and Energies of Metal Aqua Ions
-
See, for instance - 1527
-
See, for instance: Rotzinger, F. R. Performance of Molecular Orbital Methods and Density Functional Theory in the Computation of Geometries and Energies of Metal Aqua Ions J. Phys. Chem. B 2005, 109, 1510-1527
-
(2005)
J. Phys. Chem. B
, vol.109
, pp. 1510
-
-
Rotzinger, F.R.1
-
28
-
-
84861347337
-
3- n Complex Anions in Hydrochloric Acid Solution as a Unique 'NMR finger-print' for Unambiguous Speciation
-
3- n Complex Anions in Hydrochloric Acid Solution as a Unique 'NMR finger-print' for Unambiguous Speciation Anal. Chim. Acta 2012, 730, 93-98
-
(2012)
Anal. Chim. Acta
, vol.730
, pp. 93-98
-
-
Geswindt, T.E.1
Gerber, W.J.2
Brand, D.J.3
Koch, K.R.4
-
29
-
-
4243943295
-
Generalized Gradient Approximation Made Simple
-
Perdew, J. P.; Burke, K.; Ernzerhof, M. Generalized Gradient Approximation Made Simple Phys. Rev. Lett. 1996, 77, 3865-3868
-
(1996)
Phys. Rev. Lett.
, vol.77
, pp. 3865-3868
-
-
Perdew, J.P.1
Burke, K.2
Ernzerhof, M.3
-
30
-
-
0001475454
-
Toward Reliable Density Functional Methods Without Adjustable Parameters: The PBE0Model
-
Adamo, C.; Barone, V. Toward Reliable Density Functional Methods Without Adjustable Parameters: The PBE0Model J. Chem. Phys. 1999, 110, 6158-6170
-
(1999)
J. Chem. Phys.
, vol.110
, pp. 6158-6170
-
-
Adamo, C.1
Barone, V.2
-
31
-
-
36549092018
-
Energy-adjusted Ab Initio Pseudopotentials for the First Row Transition Elements
-
Dolg, M.; Wedig, U.; Stoll, H.; Preuss, H. Energy-adjusted Ab Initio Pseudopotentials for the First Row Transition Elements J. Chem. Phys. 1987, 86, 866-873
-
(1987)
J. Chem. Phys.
, vol.86
, pp. 866-873
-
-
Dolg, M.1
Wedig, U.2
Stoll, H.3
Preuss, H.4
-
32
-
-
36849115659
-
Self-Consistent Molecular-Orbital Methods. IX. An Extended Gaussian-Type Basis for Molecular-Orbital Studies of Organic Molecules
-
Ditchfield, R.; Hehre, W. J.; Pople, J. A. Self-Consistent Molecular-Orbital Methods. IX. An Extended Gaussian-Type Basis for Molecular-Orbital Studies of Organic Molecules J. Chem. Phys. 1971, 54, 724-728
-
(1971)
J. Chem. Phys.
, vol.54
, pp. 724-728
-
-
Ditchfield, R.1
Hehre, W.J.2
Pople, J.A.3
-
33
-
-
0347170005
-
Self-Consistent Molecular Orbital Methods. XII. Further Extensions of Gaussian-Type Basis Sets for Use in Molecular Orbital Studies of Organic Molecules
-
Hehre, W. J.; Ditchfield, R.; Pople, J. A. Self-Consistent Molecular Orbital Methods. XII. Further Extensions of Gaussian-Type Basis Sets for Use in Molecular Orbital Studies of Organic Molecules J. Chem. Phys. 1972, 56, 2257-2261
-
(1972)
J. Chem. Phys.
, vol.56
, pp. 2257-2261
-
-
Hehre, W.J.1
Ditchfield, R.2
Pople, J.A.3
-
34
-
-
33748545144
-
The Influence of Polarization Functions on Molecular Orbital Hydrogenation Energies
-
Hariharan, P. C.; Pople, J. A. The Influence of Polarization Functions on Molecular Orbital Hydrogenation Energies Theor. Chim. Acta 1973, 28, 213-222
-
(1973)
Theor. Chim. Acta
, vol.28
, pp. 213-222
-
-
Hariharan, P.C.1
Pople, J.A.2
-
35
-
-
58149236843
-
Geometries of Third-Row Transition-Metal Complexes from Density-Functional Theory
-
Bühl, M.; Reimann, C.; Pantazis, D. A.; Bredow, T.; Neese, F. Geometries of Third-Row Transition-Metal Complexes from Density-Functional Theory J. Chem. Theory Comput. 2008, 4, 1449-1459
-
(2008)
J. Chem. Theory Comput.
, vol.4
, pp. 1449-1459
-
-
Bühl, M.1
Reimann, C.2
Pantazis, D.A.3
Bredow, T.4
Neese, F.5
-
36
-
-
22944477761
-
Anharmonic Vibrational Properties by a Fully Automated Second-order Perturbative Approach
-
Barone, V. Anharmonic Vibrational Properties by a Fully Automated Second-order Perturbative Approach J. Chem. Phys. 2005, 122, 014108.1-014108.10
-
(2005)
J. Chem. Phys.
, vol.122
, pp. 0141081-014108110
-
-
Barone, V.1
-
37
-
-
1642300668
-
Vibrational Zero-point Energies and Thermodynamic Functions beyond the Harmonic Approximation
-
Barone, V. Vibrational Zero-point Energies and Thermodynamic Functions Beyond the Harmonic Approximation J. Chem. Phys. 2004, 120, 3059-3065
-
(2004)
J. Chem. Phys.
, vol.120
, pp. 3059-3065
-
-
Barone, V.1
-
38
-
-
0000978687
-
An Efficient Approach for Calculating Vibrational Wave Functions and Zero-point Vibrational Corrections to Molecular Properties of Polyatomic Molecules
-
Ruud, K.; Åstrand, P. O.; Taylor, P. R. An Efficient Approach for Calculating Vibrational Wave Functions and Zero-point Vibrational Corrections to Molecular Properties of Polyatomic Molecules J. Chem. Phys. 2000, 112, 2668-2684
-
(2000)
J. Chem. Phys.
, vol.112
, pp. 2668-2684
-
-
Ruud, K.1
Åstrand, P.O.2
Taylor, P.R.3
-
39
-
-
0034821096
-
Zero-point Vibrational Effects on Proton Shieldings: Functional-group Contributions from Ab Initio Calculations
-
Ruud, K.; Åstrand, P. O.; Taylor, P. R. Zero-point Vibrational Effects on Proton Shieldings: Functional-group Contributions from Ab Initio Calculations J. Am. Chem. Soc. 2001, 123, 4826-4833
-
(2001)
J. Am. Chem. Soc.
, vol.123
, pp. 4826-4833
-
-
Ruud, K.1
Åstrand, P.O.2
Taylor, P.R.3
-
40
-
-
0038340978
-
Vibrational Corrections to Indirect Nuclear Spin-spin Coupling Constants Calculated by Density-functional Theory
-
Ruden, T.; Lutnæss, O. B.; Helgaker, T. Vibrational Corrections to Indirect Nuclear Spin-spin Coupling Constants Calculated by Density-functional Theory J. Chem. Phys. 2003, 118, 9572-9581
-
(2003)
J. Chem. Phys.
, vol.118
, pp. 9572-9581
-
-
Ruden, T.1
Lutnæss, O.B.2
Helgaker, T.3
-
41
-
-
33746911967
-
Zero-point Corrections and Temperature Dependence of HD Spin-spin Coupling Constants of Heavy Metal Hydride and Dihydrogen Complexes Calculated by Vibrational Averaging
-
Mort, B. C.; Autschbach, J. Zero-point Corrections and Temperature Dependence of HD Spin-spin Coupling Constants of Heavy Metal Hydride and Dihydrogen Complexes Calculated by Vibrational Averaging J. Am. Chem. Soc. 2006, 128, 10060-10072
-
(2006)
J. Am. Chem. Soc.
, vol.128
, pp. 10060-10072
-
-
Mort, B.C.1
Autschbach, J.2
-
42
-
-
70450206724
-
-
et al. Gaussian, Inc. Pittsburgh, PA, See the Supporting Information for the full reference.
-
Frisch, M. J.; et al. Gaussian 09; Gaussian, Inc.: Pittsburgh, PA, 2009. See the Supporting Information for the full reference.
-
(2009)
Gaussian 09
-
-
Frisch, M.J.1
-
43
-
-
33645898818
-
Accurate and Simple Analytic Representation of the Electron-gas Correlation Energy
-
Perdew, J. P.; Wang, Y. Accurate and Simple Analytic Representation of the Electron-gas Correlation Energy Phys. Rev. B 1992, 45, 13244-13249
-
(1992)
Phys. Rev. B
, vol.45
, pp. 13244-13249
-
-
Perdew, J.P.1
Wang, Y.2
-
44
-
-
0002851019
-
Unified Theory of Exchange and Correlation beyond the Local Density Approximation
-
In; Ziesche, P. Eschrig, H. Akademie Verlag: Berlin - 20
-
Perdew, J. P. Unified Theory of Exchange and Correlation Beyond the Local Density Approximation. In Electronic Structure of Solids '91; Ziesche, P.; Eschrig, H., Eds.; Akademie Verlag: Berlin, 1991; pp 11-20.
-
(1991)
Electronic Structure of Solids '91
, pp. 11
-
-
Perdew, J.P.1
-
45
-
-
84855655473
-
-
et al. See the Supporting Information for the full reference.
-
Baerends, E. J.; et al. ADF2010. See the Supporting Information for the full reference.
-
ADF2010
-
-
Baerends, E.J.1
-
46
-
-
84961985847
-
Quantum Calculation of Molecular Energies and Energy Gradients in Solution by a Conductor Solvent Model
-
Barone, V.; Cossi, M. Quantum Calculation of Molecular Energies and Energy Gradients in Solution by a Conductor Solvent Model J. Phys. Chem. A 1998, 102, 1995-2001
-
(1998)
J. Phys. Chem. A
, vol.102
, pp. 1995-2001
-
-
Barone, V.1
Cossi, M.2
-
47
-
-
84962349001
-
Energies, Structures, and Electronic Properties of Molecules in Solution with the C-PCM Solvation Model
-
Cossi, M.; Rega, N.; Scalmani, G.; Barone, V. Energies, Structures, and Electronic Properties of Molecules in Solution with the C-PCM Solvation Model J. Comput. Chem. 2003, 24, 669-681
-
(2003)
J. Comput. Chem.
, vol.24
, pp. 669-681
-
-
Cossi, M.1
Rega, N.2
Scalmani, G.3
Barone, V.4
-
48
-
-
0033465061
-
An Implementation of the Conductor-like Screening Model of Solvation within the Amsterdam Density Functional Package
-
Pye, C. C.; Ziegler, T. An Implementation of the Conductor-like Screening Model of Solvation within the Amsterdam Density Functional Package Theor. Chem. Acc. 1999, 101, 396-408
-
(1999)
Theor. Chem. Acc.
, vol.101
, pp. 396-408
-
-
Pye, C.C.1
Ziegler, T.2
-
49
-
-
78649649433
-
2- (X, y = Cl, Br, F and I) Anions
-
2- (X, Y = Cl, Br, F and I) Anions Magn. Reson. Chem. 2010, 48, S38-S47
-
(2010)
Magn. Reson. Chem.
, vol.48
-
-
Burger, M.R.1
Kramer, J.2
Chermette, H.3
Koch, K.R.4
-
50
-
-
0038218089
-
Relativistic Effects in Structural Chemistry
-
Pyykko, P. Relativistic Effects in Structural Chemistry Chem. Rev. 1988, 88, 563-594
-
(1988)
Chem. Rev.
, vol.88
, pp. 563-594
-
-
Pyykko, P.1
-
51
-
-
4444339570
-
103Rh NMR Chemical Shifts in Organometallic Complexes: A Combined Experimental and Density Functional Study
-
103Rh NMR Chemical Shifts in Organometallic Complexes: A Combined Experimental and Density Functional Study Chem.-Eur. J. 2004, 10, 4029-4040
-
(2004)
Chem.-Eur. J.
, vol.10
, pp. 4029-4040
-
-
Orian, L.1
Bisello, A.2
Santi, S.3
Ceccon, A.4
Saielli, G.5
-
52
-
-
84883203197
-
2O
-
2O Sov. Phys. Dokl. 1988, 33, 395
-
(1988)
Sov. Phys. Dokl.
, vol.33
, pp. 395
-
-
Bondar, V.I.1
Potekhin, K.A.2
Rau, T.F.3
Rozman, S.P.4
Rau, V.G.5
Struchkov, Y.T.6
-
53
-
-
77955878378
-
2- with Chlorate, Bromate, and Hydrogen Peroxide in Acidic Aqueous Solution
-
2- with Chlorate, Bromate, and Hydrogen Peroxide in Acidic Aqueous Solution J. Coord. Chem. 2010, 63, 2561-2577
-
(2010)
J. Coord. Chem.
, vol.63
, pp. 2561-2577
-
-
Murray, P.1
Koch, K.R.2
-
54
-
-
0000917495
-
Trans Effect in Octahedral Complexes. 3. Comparison of Kinetic and Structural Trans Effects Induced by Coordinated Sulfur in Sulfito- and Sulfinatopentaaminecobalt(III) Complexes
-
Elder, R. C.; Heeg, M. J.; Payne, M. D.; Trkula, M.; Deutsch, E. Trans Effect in Octahedral Complexes. 3. Comparison of Kinetic and Structural Trans Effects Induced by Coordinated Sulfur in Sulfito- and Sulfinatopentaaminecobalt(III) Complexes Inorg. Chem. 1978, 17, 431-440
-
(1978)
Inorg. Chem.
, vol.17
, pp. 431-440
-
-
Elder, R.C.1
Heeg, M.J.2
Payne, M.D.3
Trkula, M.4
Deutsch, E.5
-
57
-
-
77949397201
-
195Pt Chemical Shifts: Density Functional Theory Molecular Dynamics Study of Pt-II and Pt-IV Anionic Complexes in Aqueous Solution
-
195Pt Chemical Shifts: Density Functional Theory Molecular Dynamics Study of Pt-II and Pt-IV Anionic Complexes in Aqueous Solution J. Am. Chem. Soc. 2010, 132, 3472-3483
-
(2010)
J. Am. Chem. Soc.
, vol.132
, pp. 3472-3483
-
-
Truflandier, L.A.1
Autschbach, J.2
-
59
-
-
84883197873
-
195Pt NMR spectroscopy, in support of a preliminary study of the oxidation mechanism of various Pt(II) complexes
-
Stellenbosch.
-
195Pt NMR spectroscopy, in support of a preliminary study of the oxidation mechanism of various Pt(II) complexes. Ph.D. Thesis, Stellenbosch, 2013.
-
(2013)
Ph.D. Thesis
-
-
Murray, P.1
-
60
-
-
84857095758
-
NMR Spectroscopy: Quantum-chemical Calculations
-
Bühl, M.; van Mourik, T. NMR Spectroscopy: Quantum-chemical Calculations WIREs Comput. Mol. Sci. 2011, 1, 634-647
-
(2011)
WIREs Comput. Mol. Sci.
, vol.1
, pp. 634-647
-
-
Bühl, M.1
Van Mourik, T.2
|