-
2
-
-
0141887595
-
Negative Result of an Attempt to Detect Nuclear Magnetic Spins
-
C. J. Gorter, Physica, 3, 995 (1936). Negative Result of an Attempt to Detect Nuclear Magnetic Spins.
-
(1936)
Physica
, vol.3
, pp. 995
-
-
Gorter, C.J.1
-
3
-
-
0009119762
-
Negative Result of an Attempt to Observe Nuclear Magnetic Resonance in Solids
-
C. J. Gorter and L. J. F. Broer, Physica, 9, 591 (1942). Negative Result of an Attempt to Observe Nuclear Magnetic Resonance in Solids.
-
(1942)
Physica
, vol.9
, pp. 591
-
-
Gorter, C.J.1
Broer, L.J.F.2
-
4
-
-
36149002175
-
Resonance Absorption by Nuclear Magnetic Moments in a Solid
-
E. M. Purcell, H. C. Torrey, and R. V. Pound, Phys. Rev., 69, 37 (1946). Resonance Absorption by Nuclear Magnetic Moments in a Solid.
-
(1946)
Phys. Rev.
, vol.69
, pp. 37
-
-
Purcell, E.M.1
Torrey, H.C.2
Pound, R.V.3
-
5
-
-
33748203505
-
Nuclear Induction
-
F. Bloch, W. W. Hansen, and M. E. Packard, Phys. Rev., 69, 127 (1946). Nuclear Induction.
-
(1946)
Phys. Rev.
, vol.69
, pp. 127
-
-
Bloch, F.1
Hansen, W.W.2
Packard, M.E.3
-
6
-
-
0043043738
-
Magnetic Shielding of Nuclei in Molecules
-
N. F. Ramsey, Phys. Rev., 78, 699 (1950). Magnetic Shielding of Nuclei in Molecules.
-
(1950)
Phys. Rev.
, vol.78
, pp. 699
-
-
Ramsey, N.F.1
-
7
-
-
36149006326
-
Chemical Effects in Nuclear Magnetic Resonance and in Diamagnetic Susceptibility
-
N. F. Ramsey, Phys. Rev., 86, 243 (1952). Chemical Effects in Nuclear Magnetic Resonance and in Diamagnetic Susceptibility.
-
(1952)
Phys. Rev.
, vol.86
, pp. 243
-
-
Ramsey, N.F.1
-
10
-
-
85022669332
-
The Chemical Shift and Other Second-Order Magnetic and Electric Properties of Small Molecules
-
J. S. Waugh, Ed., Academic Press, New York
-
W. N. Lipscomb, in Advances in Magnetic Resonance, J. S. Waugh, Ed., Academic Press, New York, 1966, Vol. 2, pp. 137-176. The Chemical Shift and Other Second-Order Magnetic and Electric Properties of Small Molecules.
-
(1966)
Advances in Magnetic Resonance
, vol.2
, pp. 137-176
-
-
Lipscomb, W.N.1
-
11
-
-
0001706994
-
Variable Bases in SCF MO Calculations
-
Also, for a clear and concise treatment that includes the use of variable bases, see R. Moccia, Chem. Phys. Lett., 5, 260 (1970). Variable Bases in SCF MO Calculations.
-
(1970)
Chem. Phys. Lett.
, vol.5
, pp. 260
-
-
Moccia, R.1
-
12
-
-
85019709317
-
Basis Sets for Ab Initio Molecular Orbital Calculations and Intermolecular Interactions
-
K. B. Lipkowitz and D. B. Boyd, Eds., VCH Publishers, New York
-
For an explanation of basis set notation, see D. Feller and E. R. Davidson, in Reviews in Computational Chemistry, K. B. Lipkowitz and D. B. Boyd, Eds., VCH Publishers, New York, Vol. 1, pp. 1-43. Basis Sets for Ab Initio Molecular Orbital Calculations and Intermolecular Interactions.
-
Reviews in Computational Chemistry
, vol.1
, pp. 1-43
-
-
Feller, D.1
Davidson, E.R.2
-
13
-
-
0010804219
-
-
G. A. Webb, Ed., Specialist Periodical Reports, The Royal Society of Chemistry, London
-
C. J. Jameson, in Nuclear Magnetic Resonance, G. A. Webb, Ed., Specialist Periodical Reports, The Royal Society of Chemistry, London, 1965-1995.
-
(1965)
Nuclear Magnetic Resonance
-
-
Jameson, C.J.1
-
14
-
-
0000572756
-
The IGLO-Method: Ab-Initio Calculation and Interpretation of NMR Chemical Shifts and Magnetic Susceptibilities
-
P. Diehl, E. Fluck, H. Günther, R. Kosfield, and J. Seelig, Eds., Springer-Verlag, Berlin
-
W. Kutzelnigg, U. Fleischer, and M. Schindler, in NMR, Basic Principles and Progress, P. Diehl, E. Fluck, H. Günther, R. Kosfield, and J. Seelig, Eds., Springer-Verlag, Berlin, 1990, Vol. 23, pp. 165-262. The IGLO-Method: Ab-Initio Calculation and Interpretation of NMR Chemical Shifts and Magnetic Susceptibilities.
-
(1990)
NMR, Basic Principles and Progress
, vol.23
, pp. 165-262
-
-
Kutzelnigg, W.1
Fleischer, U.2
Schindler, M.3
-
15
-
-
0009671631
-
Ab Initio Calculations of NMR Chemical Shifts
-
G. A. Webb, Ed., Academic Press, London
-
D. B. Chesnut, in Annual Reports on NMR Spectroscopy, G. A. Webb, Ed., Academic Press, London, 1994, Vol. 29, pp. 71-122. Ab Initio Calculations of NMR Chemical Shifts.
-
(1994)
Annual Reports on NMR Spectroscopy
, vol.29
, pp. 71-122
-
-
Chesnut, D.B.1
-
16
-
-
0011749260
-
Theoretical and Physical Aspects of Nuclear Shielding
-
W. T. Raynes, Nuclear Magn. Resonance, 7, 1 (1978). Theoretical and Physical Aspects of Nuclear Shielding.
-
(1978)
Nuclear Magn. Resonance
, vol.7
, pp. 1
-
-
Raynes, W.T.1
-
19
-
-
34247381172
-
A More Reliable Oxygen-17 Absolute Chemical Shielding Scale
-
R. E. Wasylishen, S. Mooibroek, and J. B. Macdonald, J. Chem. Phys., 81, 1057 (1984). A More Reliable Oxygen-17 Absolute Chemical Shielding Scale.
-
(1984)
J. Chem. Phys.
, vol.81
, pp. 1057
-
-
Wasylishen, R.E.1
Mooibroek, S.2
Macdonald, J.B.3
-
23
-
-
0004967958
-
Theoretical Aspects of Isotopic Effects on Nuclear Shielding
-
G. A. Webb, Ed., Academic Press, London
-
C. J. Jameson and H. J. Osten, in Annual Reports on NMR Spectroscopy, G. A. Webb, Ed., Academic Press, London, Vol. 17, 1986, pp. 1-78. Theoretical Aspects of Isotopic Effects on Nuclear Shielding.
-
(1986)
Annual Reports on NMR Spectroscopy
, vol.17
, pp. 1-78
-
-
Jameson, C.J.1
Osten, H.J.2
-
24
-
-
2542526510
-
The NMR Chemical Shift: Insight into Structure and Environment
-
G. A. Webb, Ed., Academic Press, London
-
A. C. de Dios and C. J. Jameson, in Annual Reports on NMR Spectroscopy, G. A. Webb, Ed., Academic Press, London, 1994, Vol. 29, pp. 1-69. The NMR Chemical Shift: Insight into Structure and Environment.
-
(1994)
Annual Reports on NMR Spectroscopy
, vol.29
, pp. 1-69
-
-
De Dios, A.C.1
Jameson, C.J.2
-
26
-
-
0011766969
-
19F Nuclear Magnetic Shielding with Bond Extension in Halomethanes
-
19F Nuclear Magnetic Shielding with Bond Extension in Halomethanes.
-
(1985)
Mol. Phys.
, vol.55
, pp. 383
-
-
Jameson, C.J.1
Osten, H.J.2
-
28
-
-
0002138795
-
The Effects of Rotations, Vibrations and Isotopic Substitution on the Electric Dipole Moment, the Magnetizability and the Nuclear Magnetic Shielding of the Water Molecule
-
P. W. Fowler and W. T. Raynes, Mol. Phys., 43, 65 (1981). The Effects of Rotations, Vibrations and Isotopic Substitution on the Electric Dipole Moment, the Magnetizability and the Nuclear Magnetic Shielding of the Water Molecule.
-
(1981)
Mol. Phys.
, vol.43
, pp. 65
-
-
Fowler, P.W.1
Raynes, W.T.2
-
30
-
-
0005132746
-
The Chemical Shift
-
J. Mason, Ed., Plenum, New York
-
C. J. Jameson and J. Mason, in Multinuclear NMR, J. Mason, Ed., Plenum, New York, 1987, pp. 51-88. The Chemical Shift.
-
(1987)
Multinuclear NMR
, pp. 51-88
-
-
Jameson, C.J.1
Mason, J.2
-
32
-
-
84873055189
-
-
Wiley, New York
-
W. J. Hehre, L. Radom, P.v. R. Schleyer, and J. A. Pople, Ab Initio Molecular Orbital Theory, Wiley, New York, 1986.
-
(1986)
Ab Initio Molecular Orbital Theory
-
-
Hehre, W.J.1
Radom, L.2
Schleyer, P.V.R.3
Pople, J.A.4
-
33
-
-
0000520872
-
NMR Chemical Shift Bond Length Derivatives of the First- and Second-Row Hydrides
-
D. B. Chesnut, Chem. Phys., 110, 415 (1986). NMR Chemical Shift Bond Length Derivatives of the First- and Second-Row Hydrides.
-
(1986)
Chem. Phys.
, vol.110
, pp. 415
-
-
Chesnut, D.B.1
-
34
-
-
84986533802
-
Chemical Shift Bond Derivatives for Molecules Containing First-Row Atoms
-
D. B. Chesnut and D. W. Wright, J. Comput. Chem., 12, 546 (1991). Chemical Shift Bond Derivatives for Molecules Containing First-Row Atoms.
-
(1991)
J. Comput. Chem.
, vol.12
, pp. 546
-
-
Chesnut, D.B.1
Wright, D.W.2
-
35
-
-
0004290833
-
-
Prentice-Hall, Englewood Cliffs, NJ
-
W. H. Flygare, Molecular Structure and Dynamics, Prentice-Hall, Englewood Cliffs, NJ, 1978, pp. 1-14.
-
(1978)
Molecular Structure and Dynamics
, pp. 1-14
-
-
Flygare, W.H.1
-
37
-
-
0000265492
-
Gauge Invariance of the Hartree-Fock Approximation
-
S. T. Epstein, J. Chem. Phys., 42, 2897 (1965). Gauge Invariance of the Hartree-Fock Approximation.
-
(1965)
J. Chem. Phys.
, vol.42
, pp. 2897
-
-
Epstein, S.T.1
-
38
-
-
40749094858
-
Self-Consistent Perturbation Theory of Diamagnetism. I. A Gauge-Invariant LCAO Method for NMR Chemical Shifts
-
R. Ditchfield, Mol. Phys., 27, 789 (1974). Self-Consistent Perturbation Theory of Diamagnetism. I. A Gauge-Invariant LCAO Method for NMR Chemical Shifts.
-
(1974)
Mol. Phys.
, vol.27
, pp. 789
-
-
Ditchfield, R.1
-
39
-
-
11744305193
-
Efficient Implementation of the Gauge-Independent Atomic Orbital Method for NMR Chemical Shift Calculations
-
K. Wolinski, J. F. Hinton, and P. Pulay, J. Am. Chem. Soc., 112, 8251 (1990). Efficient Implementation of the Gauge-Independent Atomic Orbital Method for NMR Chemical Shift Calculations.
-
(1990)
J. Am. Chem. Soc.
, vol.112
, pp. 8251
-
-
Wolinski, K.1
Hinton, J.F.2
Pulay, P.3
-
40
-
-
0000389614
-
Theory of Magnetic Susceptibilities and NMR Chemical Shifts in Terms of Localized Quantities
-
W. Kutzelnigg, Israel J. Chem. 19, 193 (1980). Theory of Magnetic Susceptibilities and NMR Chemical Shifts in Terms of Localized Quantities.
-
(1980)
Israel J. Chem.
, vol.19
, pp. 193
-
-
Kutzelnigg, W.1
-
41
-
-
1842285126
-
Theory of Magnetic Susceptibilities and NMR Chemical Shifts in Terms of Localized Quantities. II. Application to Some Simple Molecules
-
M. Schinder and W. Kutzelnigg, J. Chem. Phys., 76, 1919 (1982). Theory of Magnetic Susceptibilities and NMR Chemical Shifts in Terms of Localized Quantities. II. Application to Some Simple Molecules.
-
(1982)
J. Chem. Phys.
, vol.76
, pp. 1919
-
-
Schinder, M.1
Kutzelnigg, W.2
-
44
-
-
84986527757
-
A Comparison of the IGLO and LORG Methods for the Calculation of Nuclear Magnetic Shielding
-
J. C. Facelli, D. M. Grant, T. D. Bouman, and A. E. Hansen, J. Comput. Chem., 11, 32 (1990). A Comparison of the IGLO and LORG Methods for the Calculation of Nuclear Magnetic Shielding.
-
(1990)
J. Comput. Chem.
, vol.11
, pp. 32
-
-
Facelli, J.C.1
Grant, D.M.2
Bouman, T.D.3
Hansen, A.E.4
-
45
-
-
36549026606
-
Calculation of Magnetic Response Properties Using Atoms in Molecules
-
T. A. Keith and R. F. W. Bader, Chem. Phys. Lett., 194, 1 (1992). Calculation of Magnetic Response Properties Using Atoms in Molecules.
-
(1992)
Chem. Phys. Lett.
, vol.194
, pp. 1
-
-
Keith, T.A.1
Bader, R.F.W.2
-
46
-
-
0000197433
-
Calculation of Magnetic Response Properties Using a Continuous Set of Gauge Transformations
-
T. A. Keith and R. F. W. Bader, Chem. Phys. Lett., 210, 223 (1993). Calculation of Magnetic Response Properties Using a Continuous Set of Gauge Transformations.
-
(1993)
Chem. Phys. Lett.
, vol.210
, pp. 223
-
-
Keith, T.A.1
Bader, R.F.W.2
-
47
-
-
0000719180
-
Théorie Quantique des Courants Interatomiques dans les Combinaisons Aromatiques
-
Named after the work of F. London, J. Phys. Radium, 8, 397 (1937). Théorie Quantique des Courants Interatomiques dans les Combinaisons Aromatiques.
-
(1937)
J. Phys. Radium
, vol.8
, pp. 397
-
-
London, F.1
-
48
-
-
36549092339
-
Calculation, Display and Analysis of the Nature of Nonsymmetric Nuclear Magnetic Resonance Shielding Tensors: Application to Three-Membered Rings
-
A. E. Hansen and T. D. Bouman, J. Chem. Phys., 91, 3552 (1989). Calculation, Display and Analysis of the Nature of Nonsymmetric Nuclear Magnetic Resonance Shielding Tensors: Application to Three-Membered Rings.
-
(1989)
J. Chem. Phys.
, vol.91
, pp. 3552
-
-
Hansen, A.E.1
Bouman, T.D.2
-
49
-
-
0004290833
-
-
Prentice-Hall, Englewood Cliffs, NJ
-
W. H. Flygare, Molecular Structure and Dynamics, Prentice-Hall, Englewood Cliffs, NJ, 1978, pp. 392-400.
-
(1978)
Molecular Structure and Dynamics
, pp. 392-400
-
-
Flygare, W.H.1
-
50
-
-
36549097480
-
Nuclear Magnetic Resonance Chemical Shifts Using Optimized Geometries
-
D. B. Chesnut and C. G. Phung, J. Chem. Phys., 91, 6238 (1989). Nuclear Magnetic Resonance Chemical Shifts Using Optimized Geometries.
-
(1989)
J. Chem. Phys.
, vol.91
, pp. 6238
-
-
Chesnut, D.B.1
Phung, C.G.2
-
51
-
-
0003670186
-
Ab Initio Calculations of Phosphorus Chemical Shielding
-
L. D. Quin and J. G. Verkade, Eds., VCH Publishers, New York
-
D. B. Chesnut and B. E. Rusiloski, in Phosphorus-31 NMR Spectral Properties in Compound Characterization and Structural Analysis, L. D. Quin and J. G. Verkade, Eds., VCH Publishers, New York, 1994, pp. 1-13. Ab Initio Calculations of Phosphorus Chemical Shielding.
-
(1994)
Phosphorus-31 NMR Spectral Properties in Compound Characterization and Structural Analysis
, pp. 1-13
-
-
Chesnut, D.B.1
Rusiloski, B.E.2
-
52
-
-
19944373029
-
-
unpublished data
-
D. B. Chesnut, unpublished data.
-
-
-
Chesnut, D.B.1
-
53
-
-
0000347484
-
Additivity Relationships in Carbon-13 Chemical Shift Data for the Linear Alkanes
-
E. G. Paul and D. M. Grant, J. Am. Chem. Soc., 85, 1701 (1963) Additivity Relationships in Carbon-13 Chemical Shift Data for the Linear Alkanes.
-
(1963)
J. Am. Chem. Soc.
, vol.85
, pp. 1701
-
-
Paul, E.G.1
Grant, D.M.2
-
54
-
-
24044459801
-
Carbon-13 Magnetic Resonance. II. Chemical Shift Data for the Alkanes
-
D. M. Grant and E. G. Paul, J. Am. Chem. Soc., 86, 2984 (1964). Carbon-13 Magnetic Resonance. II. Chemical Shift Data for the Alkanes.
-
(1964)
J. Am. Chem. Soc.
, vol.86
, pp. 2984
-
-
Grant, D.M.1
Paul, E.G.2
-
55
-
-
0003391883
-
-
VCH Publishers, New York
-
E. Breitmaier and W. Voelter, Carbon-13 NMR Spectroscopy, 3rd ed., VCH Publishers, New York, 1987, pp. 183-186.
-
(1987)
Carbon-13 NMR Spectroscopy, 3rd Ed.
, pp. 183-186
-
-
Breitmaier, E.1
Voelter, W.2
-
56
-
-
36849124546
-
Temperature-Dependent Chemical Shifts in the NMR Spectra of Gases
-
L. Petrakis and C. H. Sederholm, J. Chem. Phys., 35, 1174 (1961). Temperature-Dependent Chemical Shifts in the NMR Spectra of Gases.
-
(1961)
J. Chem. Phys.
, vol.35
, pp. 1174
-
-
Petrakis, L.1
Sederholm, C.H.2
-
57
-
-
0000371413
-
Proton Magnetic Resonance Chemical Shift of Free (Gaseous) and Associated (Liquid) Hydride Molecules
-
W. G. Schneider, H. J. Bernstein, and J. A. Pople, J. Chem. Phys., 28, 601 (1958). Proton Magnetic Resonance Chemical Shift of Free (Gaseous) and Associated (Liquid) Hydride Molecules.
-
(1958)
J. Chem. Phys.
, vol.28
, pp. 601
-
-
Schneider, W.G.1
Bernstein, H.J.2
Pople, J.A.3
-
58
-
-
0001253170
-
Gas-Phase NMR Studies of Alcohols. Intrinsic Acidities
-
J. P. Chauvel Jr. and N. S. True, Chem. Phys., 95, 435 (1985). Gas-Phase NMR Studies of Alcohols. Intrinsic Acidities.
-
(1985)
Chem. Phys.
, vol.95
, pp. 435
-
-
Chauvel Jr., J.P.1
True, N.S.2
-
59
-
-
85012318914
-
-
Pergamon Press, New York, See Table
-
J. W. Emsley, J. Feeny, and L. H. Sutcliffe, High Resolution Nuclear Magnetic Resonance Spectroscopy, Pergamon Press, New York, 1978, Vol. 2. See Table on p. 667.
-
(1978)
High Resolution Nuclear Magnetic Resonance Spectroscopy
, vol.2
, pp. 667
-
-
Emsley, J.W.1
Feeny, J.2
Sutcliffe, L.H.3
-
63
-
-
0001354324
-
The Nuclear Magnetic Resonance Spectra of Phosphabenzene, Arsabenzene, and Stibabenzene
-
A. J. Ashe III, R. R. Sharp, and J. W. Tolan, J. Am. Chem. Soc., 98, 5451 (1976). The Nuclear Magnetic Resonance Spectra of Phosphabenzene, Arsabenzene, and Stibabenzene.
-
(1976)
J. Am. Chem. Soc.
, vol.98
, pp. 5451
-
-
Ashe III, A.J.1
Sharp, R.R.2
Tolan, J.W.3
-
64
-
-
84947365984
-
Asymmetry in the Nuclear Magnetic Shielding Tensor
-
A. D. Buckingham and S. M. Malm, Mol. Phys., 22, 1127 (1971). Asymmetry in the Nuclear Magnetic Shielding Tensor.
-
(1971)
Mol. Phys.
, vol.22
, pp. 1127
-
-
Buckingham, A.D.1
Malm, S.M.2
-
65
-
-
0003437218
-
-
Addison-Wesley, Reading, MA
-
H. Goldstein, Classical Mechanics. Addison-Wesley, Reading, MA, 1950, pp. 107-109.
-
(1950)
Classical Mechanics
, pp. 107-109
-
-
Goldstein, H.1
-
67
-
-
33847739233
-
Electric and Magnetic Properties of the Aromatic Sixty-Carbon Cage
-
P. W. Fowler, P. Lazzeretti, and R. Zanasi, Chem. Phys. Lett., 165, 79 (1990). Electric and Magnetic Properties of the Aromatic Sixty-Carbon Cage.
-
(1990)
Chem. Phys. Lett.
, vol.165
, pp. 79
-
-
Fowler, P.W.1
Lazzeretti, P.2
Zanasi, R.3
-
70
-
-
24544474249
-
Quantum Mechanical Sum Rules and Gauge Invariance: A Study of the HF Molecule
-
P. Lazzeretti and R. Zanasi, Phys. Rev. A, 32, 2607 (1985). Quantum Mechanical Sum Rules and Gauge Invariance: A Study of the HF Molecule.
-
(1985)
Phys. Rev. A
, vol.32
, pp. 2607
-
-
Lazzeretti, P.1
Zanasi, R.2
-
73
-
-
0001761888
-
Characterization of NMR Deshielding in Phosphole and the Phospholide Ion
-
D. B. Chesnut and L. D. Quin, J. Am. Chem. Soc., 116, 9638 (1994). Characterization of NMR Deshielding in Phosphole and the Phospholide Ion.
-
(1994)
J. Am. Chem. Soc.
, vol.116
, pp. 9638
-
-
Chesnut, D.B.1
Quin, L.D.2
-
74
-
-
33947461353
-
Novel Heterocyclo Pentadienes
-
F. C. Leavitt, T. A. Manuel, and F. Johnson, J. Am. Chem. Soc., 81, 3163 (1959). Novel Heterocyclo Pentadienes.
-
(1959)
J. Am. Chem. Soc.
, vol.81
, pp. 3163
-
-
Leavitt, F.C.1
Manuel, T.A.2
Johnson, F.3
-
75
-
-
19944421697
-
Heterocyclic Compounds from Iron Carbonyl Complexes
-
E. H. Braye and W. Hübel, Chem. Ind. (London), 1250 (1959). Heterocyclic Compounds from Iron Carbonyl Complexes.
-
Chem. Ind. (London)
, vol.1250
, pp. 1959
-
-
Braye, E.H.1
Hübel, W.2
-
79
-
-
0000981789
-
Sulfur-33 Magnetic Resonance Spectra of Selected Compounds
-
H. L. Retcofsky and R. A. Friedel, J. Am. Chem. Soc., 94, 6579 (1972). Sulfur-33 Magnetic Resonance Spectra of Selected Compounds.
-
(1972)
J. Am. Chem. Soc.
, vol.94
, pp. 6579
-
-
Retcofsky, H.L.1
Friedel, R.A.2
-
80
-
-
0001124063
-
Molecular Structure of 1-Benzylphosphole by X-Ray Analysis
-
P. Coggon, J. F. Engel, A. T. McPhail, and L. D. Quin, J. Am. Chem. Soc., 92, 5779 (1970). Molecular Structure of 1-Benzylphosphole by X-Ray Analysis.
-
(1970)
J. Am. Chem. Soc.
, vol.92
, pp. 5779
-
-
Coggon, P.1
Engel, J.F.2
McPhail, A.T.3
Quin, L.D.4
-
81
-
-
37049138400
-
Crystal and Molecular Structure of 1-Benzylphosphole by X-Ray Analysis
-
P. Coggon and A. T. McPhail, J. Chem. Soc., Dalton Trans., 1988 (1973). Crystal and Molecular Structure of 1-Benzylphosphole by X-Ray Analysis.
-
(1973)
J. Chem. Soc., Dalton Trans.
, pp. 1988
-
-
Coggon, P.1
McPhail, A.T.2
-
82
-
-
0347604144
-
The Organic Chemistry of Phospholes
-
F. Mathey, Chem. Rev., 88, 429 (1988). The Organic Chemistry of Phospholes.
-
(1988)
Chem. Rev.
, vol.88
, pp. 429
-
-
Mathey, F.1
-
84
-
-
0020846489
-
Proton [1,5] Shifts in Phosphorus-Unsubstituted 1H-Phospholes. Synthesis and Chemistry of 2H-Phosphole Dimers
-
C. Charrier, H. Bonnard, G. de Lauzon, and F. Mathey, J. Am. Chem. Soc., 105, 6871 (1983). Proton [1,5] Shifts in Phosphorus-Unsubstituted 1H-Phospholes. Synthesis and Chemistry of 2H-Phosphole Dimers.
-
(1983)
J. Am. Chem. Soc.
, vol.105
, pp. 6871
-
-
Charrier, C.1
Bonnard, H.2
De Lauzon, G.3
Mathey, F.4
-
86
-
-
0141509423
-
Contracted Gaussian Basis Sets for Molecular Calculations. I. Second Row Atoms, Z = 11-18
-
A. D. McLean and G. S. Chandler, J. Chem. Phys., 72, 5639 (1980). Contracted Gaussian Basis Sets for Molecular Calculations. I. Second Row Atoms, Z = 11-18.
-
(1980)
J. Chem. Phys.
, vol.72
, pp. 5639
-
-
McLean, A.D.1
Chandler, G.S.2
-
87
-
-
0004024319
-
-
Wiley, New York
-
V. I. Minkin, M. N. Glukhovtsev, and B. Ya. Simkin, Aromaticity and Antiaromaticity, Wiley, New York, 1994.
-
(1994)
Aromaticity and Antiaromaticity
-
-
Minkin, V.I.1
Glukhovtsev, M.N.2
Simkin, B.Ya.3
-
88
-
-
1642520510
-
Molecular Orbital Theory of the Electronic Structure of Organic Compounds. V. Molecular Theory of Bond Separation
-
W. J. Hehre, R. Ditchfield, L. Radom, and J. A. Pople, J. Am. Chem. Soc., 92, 4796 (1970). Molecular Orbital Theory of the Electronic Structure of Organic Compounds. V. Molecular Theory of Bond Separation.
-
(1970)
J. Am. Chem. Soc.
, vol.92
, pp. 4796
-
-
Hehre, W.J.1
Ditchfield, R.2
Radom, L.3
Pople, J.A.4
-
89
-
-
84986468648
-
A Comparative Quantum Mechanical Study of Bond Separation Energies as a Measure of Cyclic Conjugation
-
D. B. Chesnut, J. Comput. Chem., 16, 1227 (1995). A Comparative Quantum Mechanical Study of Bond Separation Energies as a Measure of Cyclic Conjugation.
-
(1995)
J. Comput. Chem.
, vol.16
, pp. 1227
-
-
Chesnut, D.B.1
-
91
-
-
0000251154
-
Effects of Substituents on the Aromatization of Phosphole
-
Nyulászi has reported a bond separation energy for planar phosphole of 47.5 kcal/mol, but the level of calculation is not given. See L. Nyulászi, J. Phys. Chem., 99, 586 (1995). Effects of Substituents on the Aromatization of Phosphole.
-
(1995)
J. Phys. Chem.
, vol.99
, pp. 586
-
-
Nyulászi, L.1
-
92
-
-
0027308278
-
Secondary and Tertiary Structural Effects on Protein NMR Chemical Shifts: An Ab Initio Approach
-
A. C. de Dios, J. G. Pearson, and E. Oldfield, Science, 260, 1491 (1993). Secondary and Tertiary Structural Effects on Protein NMR Chemical Shifts: An Ab Initio Approach.
-
(1993)
Science
, vol.260
, pp. 1491
-
-
De Dios, A.C.1
Pearson, J.G.2
Oldfield, E.3
-
93
-
-
0000762921
-
Methods for Computing Nuclear Magnetic Resonance Chemical Shielding in Large Systems. Multiple Cluster and Charge Field Effects
-
A. C. de Dios and E. Oldfield, Chem. Phys. Lett., 205, 108 (1993). Methods for Computing Nuclear Magnetic Resonance Chemical Shielding in Large Systems. Multiple Cluster and Charge Field Effects.
-
(1993)
Chem. Phys. Lett.
, vol.205
, pp. 108
-
-
De Dios, A.C.1
Oldfield, E.2
-
94
-
-
84988097454
-
Locally Dense Basis Sets for Chemical Shift Calculations
-
D. B. Chesnut and K. D. Moore, J. Comput. Chem., 10, 648 (1989). Locally Dense Basis Sets for Chemical Shift Calculations.
-
(1989)
J. Comput. Chem.
, vol.10
, pp. 648
-
-
Chesnut, D.B.1
Moore, K.D.2
-
95
-
-
0000588279
-
Use of Locally Dense Basis Sets for Nuclear Magnetic Resonance Shielding Calculations
-
D. B. Chesnut, B. E. Rusiloski, K. D. Moore, and D. A. Egolf, J. Comput. Chem., 14, 1364 (1993). Use of Locally Dense Basis Sets for Nuclear Magnetic Resonance Shielding Calculations.
-
(1993)
J. Comput. Chem.
, vol.14
, pp. 1364
-
-
Chesnut, D.B.1
Rusiloski, B.E.2
Moore, K.D.3
Egolf, D.A.4
-
96
-
-
0000945904
-
Near-Hartree-Fock Calculation of the Electric Field Gradient Tensor at the Hydrogen Nucleus in Water
-
H. Huber, Chem. Phys. Lett., 112, 133 (1984). Near-Hartree-Fock Calculation of the Electric Field Gradient Tensor at the Hydrogen Nucleus in Water.
-
(1984)
Chem. Phys. Lett.
, vol.112
, pp. 133
-
-
Huber, H.1
-
97
-
-
0001598568
-
Near-Hartree-Fock Calculation of the Electric Field Gradients and Their First and Second Derivatives with Respect to the Bond-Length at the Location of the Deuterium Nucleus
-
H. Huber and P. Diehl, Mol. Phys., 54, 725 (1985). Near-Hartree-Fock Calculation of the Electric Field Gradients and Their First and Second Derivatives with Respect to the Bond-Length at the Location of the Deuterium Nucleus.
-
(1985)
Mol. Phys.
, vol.54
, pp. 725
-
-
Huber, H.1
Diehl, P.2
-
98
-
-
0001300547
-
Deuterium Quadrupole Coupling Constants. A Theoretical Investigation
-
H. Huber, J. Chem. Phys., 83, 4591 (1985). Deuterium Quadrupole Coupling Constants. A Theoretical Investigation.
-
(1985)
J. Chem. Phys.
, vol.83
, pp. 4591
-
-
Huber, H.1
-
99
-
-
1542703657
-
A Study of NMR Chemical Shielding in Water Clusters Derived from Molecular Dynamics Simulations
-
D. B. Chesnut and B. E. Rusiloski, J. Mol. Struct. (THEOCHEM), 314, 19 (1994). A Study of NMR Chemical Shielding in Water Clusters Derived from Molecular Dynamics Simulations.
-
(1994)
J. Mol. Struct. (THEOCHEM)
, vol.314
, pp. 19
-
-
Chesnut, D.B.1
Rusiloski, B.E.2
-
100
-
-
0001137355
-
Ab Initio Calculation of the Deuterium Quadrupole Coupling in Liquid Water
-
R. Eggenberger, S. Gerber, H. Huber, D. Searles, and M. Welker, J. Chem. Phys., 97, 5898 (1992). Ab Initio Calculation of the Deuterium Quadrupole Coupling in Liquid Water.
-
(1992)
J. Chem. Phys.
, vol.97
, pp. 5898
-
-
Eggenberger, R.1
Gerber, S.2
Huber, H.3
Searles, D.4
Welker, M.5
-
101
-
-
0000051486
-
Derivation of Force Fields for Molecular Mechanics and Dynamics from Ab Initio Energy Surfaces
-
J. Maple, U. Dinur, and A. T. Hagler, Proc. Natl. Acad. Sci. U.S.A., 85, 5350 (1988). Derivation of Force Fields for Molecular Mechanics and Dynamics from Ab Initio Energy Surfaces.
-
(1988)
Proc. Natl. Acad. Sci. U.S.A.
, vol.85
, pp. 5350
-
-
Maple, J.1
Dinur, U.2
Hagler, A.T.3
-
102
-
-
0001772690
-
New Approaches to Empirical Force Fields
-
K. B. Lipkowitz and D. B. Boyd, Eds., VCH Publishers, New York
-
U. Dinur and A. T. Hagler, in Reviews in Computational Chemistry, K. B. Lipkowitz and D. B. Boyd, Eds., VCH Publishers, New York, 1991, Vol. 2, pp. 99-164. New Approaches to Empirical Force Fields.
-
(1991)
Reviews in Computational Chemistry
, vol.2
, pp. 99-164
-
-
Dinur, U.1
Hagler, A.T.2
-
104
-
-
85050534684
-
An Introduction to Density Functional Theory
-
K. B. Lipkowitz and D. B. Boyd, Eds., VCH Publishers, New York
-
L. J. Bartolotti and K. Flurchick, in Reviews in Computational Chemistry, K. B. Lipkowitz and D. B. Boyd, Eds., VCH Publishers, New York, 1995, Vol. 7, pp. 187-216. An Introduction to Density Functional Theory.
-
(1995)
Reviews in Computational Chemistry
, vol.7
, pp. 187-216
-
-
Bartolotti, L.J.1
Flurchick, K.2
-
105
-
-
10644250257
-
Inhomogeneous Electron Gas
-
P. Hohenberg and W. Kohn, Phys. Rev., 136, B864 (1964). Inhomogeneous Electron Gas.
-
(1964)
Phys. Rev.
, vol.136
-
-
Hohenberg, P.1
Kohn, W.2
-
106
-
-
0042113153
-
Self-Consistent Equations Including Exchange and Correlation Effects
-
W. Kohn and L. J. Sham, Phys. Rev., 140, A1133 (1965). Self-Consistent Equations Including Exchange and Correlation Effects.
-
(1965)
Phys. Rev.
, vol.140
-
-
Kohn, W.1
Sham, L.J.2
-
107
-
-
0000781146
-
GIAO-MBPT(3) and GIAO-SDQ-MBPT(4) Calculations of Nuclear Magnetic Shielding Constants
-
J. Gauss, Chem. Phys. Lett., 229, 198 (1994). GIAO-MBPT(3) and GIAO-SDQ-MBPT(4) Calculations of Nuclear Magnetic Shielding Constants.
-
(1994)
Chem. Phys. Lett.
, vol.229
, pp. 198
-
-
Gauss, J.1
-
108
-
-
0009149697
-
Multiconfigurational Self-Consistent Field Calculations of Nuclear Shieldings Using London Orbitals
-
K. Ruud, T. Helgaker, R. Kobayashi, P. Jørgensen, K. L. Bak, and H. J. Aa. Jensen, J. Chem. Phys., 100, 8178 (1994). Multiconfigurational Self-Consistent Field Calculations of Nuclear Shieldings Using London Orbitals.
-
(1994)
J. Chem. Phys.
, vol.100
, pp. 8178
-
-
Ruud, K.1
Helgaker, T.2
Kobayashi, R.3
Jørgensen, P.4
Bak, K.L.5
Jensen, H.J.Aa.6
-
109
-
-
19944411089
-
-
Doctoral Thesis, Ruhr-Universität, Bochum, May
-
C. van Wüllen, Doctoral Thesis, Ruhr-Universität, Bochum, May 1992.
-
(1992)
-
-
Van Wüllen, C.1
-
111
-
-
0000814728
-
Nuclear Magnetic Resonance Shielding Tensors Calculated with a Sum-Over-States Density Functional Perturbation Theory
-
V. G. Malkin, O. L. Malkina, M. E. Casida, and D. R. Salahub, J. Am. Chem. Soc., 116, 5898 (1994). Nuclear Magnetic Resonance Shielding Tensors Calculated with a Sum-Over-States Density Functional Perturbation Theory.
-
(1994)
J. Am. Chem. Soc.
, vol.116
, pp. 5898
-
-
Malkin, V.G.1
Malkina, O.L.2
Casida, M.E.3
Salahub, D.R.4
-
112
-
-
0000797458
-
Calculation of NMR Shielding Tensors Using Gauge-Including Atomic Orbitals and Modern Density Functional Theory
-
G. Schreckenbach and T. Ziegler, J. Phys. Chem., 99, 606 (1995). Calculation of NMR Shielding Tensors Using Gauge-Including Atomic Orbitals and Modern Density Functional Theory.
-
(1995)
J. Phys. Chem.
, vol.99
, pp. 606
-
-
Schreckenbach, G.1
Ziegler, T.2
-
113
-
-
0001158091
-
Density Functional Calculation of Nuclear Magnetic Resonance Chemical Shifts
-
C. van Wüllen, J. Chem. Phys., 102, 2806 (1995). Density Functional Calculation of Nuclear Magnetic Resonance Chemical Shifts.
-
(1995)
J. Chem. Phys.
, vol.102
, pp. 2806
-
-
Van Wüllen, C.1
-
114
-
-
36449001997
-
Gauge-Invariant Calculation of Nuclear Magnetic Shielding Constants at the Coupled-Cluster Singles and Doubles Level
-
J. Gauss and J. F. Stanton, J. Chem. Phys., 102, 251 (1995). Gauge-Invariant Calculation of Nuclear Magnetic Shielding Constants at the Coupled-Cluster Singles and Doubles Level.
-
(1995)
J. Chem. Phys.
, vol.102
, pp. 251
-
-
Gauss, J.1
Stanton, J.F.2
-
115
-
-
0011682081
-
Quadratic Configuration Interaction. A General Technique for Determining Electron Correlation Energies
-
J. A. Pople, M. Head-Gordon, and K. Raghavachari, J. Chem. Phys., 87, 5968 (1987). Quadratic Configuration Interaction. A General Technique for Determining Electron Correlation Energies.
-
(1987)
J. Chem. Phys.
, vol.87
, pp. 5968
-
-
Pople, J.A.1
Head-Gordon, M.2
Raghavachari, K.3
-
116
-
-
0004133516
-
-
Gaussian, Inc., Pittsburgh, PA
-
Gaussian 94, Revision A.1: M. J. Frisch, G. W. Trucks, H. B. Schlegel, P. M. W. Gill, B. G. Johnson, M. A. Robb, J. R. Cheeseman, T. A. Keith, G. A. Petersson, J. A. Montgomery, K. Raghavachari, M. A. Al-Laham, V. G. Zakrzewski, J. V. Ortiz, J. B. Foresman, J. Cioslowski, B. B. Stefanov, A. Nanayakkara, M. Challacombe, C. Y. Peng, P. Y. Ayala, W. Chen, M. W. Wong, J. L. Andres, E. S. Replogle, R. Gomperts, R. L. Martin, D. J. Fox, J. S. Binkley, D. J. DeFrees, J. Baker, J. J. P. Stewart, M. Head-Gordon, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Pittsburgh, PA, 1995.
-
(1995)
Gaussian 94, Revision A.1
-
-
Frisch, M.J.1
Trucks, G.W.2
Schlegel, H.B.3
Gill, P.M.W.4
Johnson, B.G.5
Robb, M.A.6
Cheeseman, J.R.7
Keith, T.A.8
Petersson, G.A.9
Montgomery, J.A.10
Raghavachari, K.11
Al-Laham, M.A.12
Zakrzewski, V.G.13
Ortiz, J.V.14
Foresman, J.B.15
Cioslowski, J.16
Stefanov, B.B.17
Nanayakkara, A.18
Challacombe, M.19
Peng, C.Y.20
Ayala, P.Y.21
Chen, W.22
Wong, M.W.23
Andres, J.L.24
Replogle, E.S.25
Gomperts, R.26
Martin, R.L.27
Fox, D.J.28
Binkley, J.S.29
DeFrees, D.J.30
Baker, J.31
Stewart, J.J.P.32
Head-Gordon, M.33
Gonzalez, C.34
Pople, J.A.35
more..
-
117
-
-
84990669584
-
The ACES II Program System
-
J. F. Stanton, J. Gauss, J. D. Watts, W. J. Lauderdale, and R. J. Bartlett, Int. J. Quantum Chem., Symp., 26, 879 (1992). The ACES II Program System.
-
(1992)
Int. J. Quantum Chem., Symp.
, vol.26
, pp. 879
-
-
Stanton, J.F.1
Gauss, J.2
Watts, J.D.3
Lauderdale, W.J.4
Bartlett, R.J.5
-
118
-
-
84962534251
-
Application of Post-Hartree-Fock Methods: A Tutorial
-
K. B. Lipkowitz and D. B. Boyd, Eds., VCH Publishers, New York
-
R. J. Bartlett and J. F. Stanton, in Reviews in Computational Chemistry, K. B. Lipkowitz and D. B. Boyd, Eds., VCH Publishers, New York, 1994, Vol. 5, pp. 65-169. Application of Post-Hartree-Fock Methods: A Tutorial.
-
(1994)
Reviews in Computational Chemistry
, vol.5
, pp. 65-169
-
-
Bartlett, R.J.1
Stanton, J.F.2
-
119
-
-
0000045224
-
Calculation of NMR Chemical Shifts at Second-Order Many-Body Perturbation Theory Using Gauge-Including Atomic Orbitals
-
J. Gauss, Chem. Phys. Lett., 191, 614 (1992). Calculation of NMR Chemical Shifts at Second-Order Many-Body Perturbation Theory Using Gauge-Including Atomic Orbitals.
-
(1992)
Chem. Phys. Lett.
, vol.191
, pp. 614
-
-
Gauss, J.1
-
120
-
-
9444290281
-
Effects of Electron Correlation in the Calculation of Nuclear Magnetic Resonance Chemical Shifts
-
J. Gauss, J. Chem. Phys., 99, 3629 (1993). Effects of Electron Correlation in the Calculation of Nuclear Magnetic Resonance Chemical Shifts.
-
(1993)
J. Chem. Phys.
, vol.99
, pp. 3629
-
-
Gauss, J.1
|