-
1
-
-
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 of Computational Chemistry; Vol. 7, K. B. Lipkowitz and D. B. Boyd, Eds., VCH Publishers, New York, 1995, pp. 187-216. An Introduction to Density Functional Theory.
-
(1995)
Reviews of Computational Chemistry
, vol.7
, pp. 187-216
-
-
Bartolotti, L.J.1
Flurchick, K.2
-
2
-
-
84873055189
-
-
Wiley-Interscience, New York
-
W. J. Hehre, L. Radom, P. v. R. Schleyer, and J. A. Pople, Ab Initio Molecular Orbital Theory, Wiley-Interscience, 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
-
3
-
-
0042977504
-
Self-consistent Field Theory for Open Shells of Electronic Systems
-
C. C. J. Roothaan, Rev. Mod. Phys., 32, 179 (1960). Self-Consistent Field Theory for Open Shells of Electronic Systems.
-
(1960)
Rev. Mod. Phys.
, vol.32
, pp. 179
-
-
Roothaan, C.C.J.1
-
4
-
-
3342906428
-
Self-consistent Orbitals for Radicals
-
J. A. Pople and R. K. Nesbet, J. Chem. Phys., 22, 571 (1954). Self-Consistent Orbitals for Radicals.
-
(1954)
J. Chem. Phys.
, vol.22
, pp. 571
-
-
Pople, J.A.1
Nesbet, R.K.2
-
5
-
-
0002173888
-
Electron Spin Resonance Spectra of Some Isotopically Substituted Hydrocarbon Radicals
-
R. W. Fessenden, J. Chem. Phys., 71, 74 (1967). Electron Spin Resonance Spectra of Some Isotopically Substituted Hydrocarbon Radicals.
-
(1967)
J. Chem. Phys.
, vol.71
, pp. 74
-
-
Fessenden, R.W.1
-
9
-
-
36149012221
-
Quantum Theory of Many-particle Systems. III. Extension of the Hartree-Fock Scheme to Include Degenerate Systems and Correlation Effects
-
P.-O. Löwdin, Phys. Rev., 97, 74 (1955). Quantum Theory of Many-Particle Systems. III. Extension of the Hartree-Fock Scheme to Include Degenerate Systems and Correlation Effects.
-
(1955)
Phys. Rev.
, vol.97
, pp. 74
-
-
Löwdin, P.-O.1
-
10
-
-
36849100805
-
Approximate Self-consistent Field Molecular-orbital Theory. V. Intermediate Neglect of Differential Overlap
-
J. A. Pople, D. L. Beveridge, and P. A. Dobosh, J. Chem. Phys., 57, 2026 (1967). Approximate Self-Consistent Field Molecular-Orbital Theory. V. Intermediate Neglect of Differential Overlap.
-
(1967)
J. Chem. Phys.
, vol.57
, pp. 2026
-
-
Pople, J.A.1
Beveridge, D.L.2
Dobosh, P.A.3
-
11
-
-
36849100992
-
Stability Conditions for the Solutions of Hartree-Fock Equations for Atomic and Molecular Systems. I. Application to the π-Electronic Model of Cyclic Polyenes
-
J. Paldus and J. Cisek, J. Chem. Phys., 47, 3976 (1967). Stability Conditions for the Solutions of Hartree-Fock Equations for Atomic and Molecular Systems. I. Application to the π-Electronic Model of Cyclic Polyenes.
-
(1967)
J. Chem. Phys.
, vol.47
, pp. 3976
-
-
Paldus, J.1
Cisek, J.2
-
12
-
-
0000189140
-
Stability Conditions for the Solutions of Hartree-Fock Equations for Atomic and Molecular Systems, II. Simple Open-shell Case
-
J. Paldus and J. Cisek, J. Chem. Phys., 52, 2919 (1970). Stability Conditions for the Solutions of Hartree-Fock Equations for Atomic and Molecular Systems, II. Simple Open-Shell Case.
-
(1970)
J. Chem. Phys.
, vol.52
, pp. 2919
-
-
Paldus, J.1
Cisek, J.2
-
13
-
-
0001492623
-
Stability Conditions for the Solutions of Hartree-Fock Equations for Atomic and Molecular Systems, IV. Study of Doublet Stability for Odd Linear Polyenic Radicals
-
J. Paldus and J. Cisek, J. Chem. Phys., 54, 2293 (1971). Stability Conditions for the Solutions of Hartree-Fock Equations for Atomic and Molecular Systems, IV. Study of Doublet Stability for Odd Linear Polyenic Radicals.
-
(1971)
J. Chem. Phys.
, vol.54
, pp. 2293
-
-
Paldus, J.1
Cisek, J.2
-
14
-
-
85019709317
-
Basis Sets for Ab Initio Molecular Orbital Calculations and Intermolecular Interactions
-
K. B. Lipkowitz and D. B. Boyd, Eds., VCH Publishers, New York
-
E. R. Davidson, in Reviews in Computational Chemistry, Vol. 1, K. B. Lipkowitz and D. B. Boyd, Eds., VCH Publishers, New York, 1990, pp. 1-43. Basis Sets for Ab Initio Molecular Orbital Calculations and Intermolecular Interactions.
-
(1990)
Reviews in Computational Chemistry
, vol.1
, pp. 1-43
-
-
Davidson, E.R.1
-
15
-
-
5244265007
-
Doublet Instability of Ab-initio SCF Solutions for the Allyl Radical
-
J. Paldus and A. Veillard, Mol. Phys., 35, 445 (1978). Doublet Instability of Ab-Initio SCF Solutions for the Allyl Radical.
-
(1978)
Mol. Phys.
, vol.35
, pp. 445
-
-
Paldus, J.1
Veillard, A.2
-
16
-
-
0011564270
-
Symmetry Breaking in Polyatomic Molecules: Real and Artifactual
-
E. R. Davidson and W. T. Borden, J. Phys. Chem., 87, 4783 (1983). Symmetry Breaking in Polyatomic Molecules: Real and Artifactual.
-
(1983)
J. Phys. Chem.
, vol.87
, pp. 4783
-
-
Davidson, E.R.1
Borden, W.T.2
-
17
-
-
0000346167
-
Has the Trimethylene Radical Cation Been Observed? An Ab Initio Molecular Orbital Study
-
D. A. Hrovat, P. Du, and W. T. Borden, Chem. Phys. Lett., 123, 337 (1986). Has the Trimethylene Radical Cation Been Observed? An Ab Initio Molecular Orbital Study.
-
(1986)
Chem. Phys. Lett.
, vol.123
, pp. 337
-
-
Hrovat, D.A.1
Du, P.2
Borden, W.T.3
-
19
-
-
0002988985
-
The Lithium Superoxide Radical: Symmetry Breaking Phenomena and Potential Energy Surfaces
-
See, for example: W. D. Allen, D. A. Horner, R. L. DeKock, R. B. Remington, and H. F. Schaefer, Chem. Phys., 133, 11 (1989). The Lithium Superoxide Radical: Symmetry Breaking Phenomena and Potential Energy Surfaces.
-
(1989)
Chem. Phys.
, vol.133
, pp. 11
-
-
Allen, W.D.1
Horner, D.A.2
DeKock, R.L.3
Remington, R.B.4
Schaefer, H.F.5
-
21
-
-
0000443240
-
The Multiconfigurational (MC) Self-Consistent Field (SCF) Theory
-
Lecture Notes in Chemistry, B. O. Roos, Ed., Springer, Berlin
-
B. O. Roos, in Lecture Notes in Quantum Chemistry (Lecture Notes in Chemistry, Vol. 58), B. O. Roos, Ed., Springer, Berlin, 1992, pp. 177-254. The Multiconfigurational (MC) Self-Consistent Field (SCF) Theory.
-
(1992)
Lecture Notes in Quantum Chemistry
, vol.58
, pp. 177-254
-
-
Roos, B.O.1
-
22
-
-
0029949644
-
Theoretical Studies of o-, m-, and p-Benzyne Negative Ions
-
J. J. Nash and R. R. Squires, J. Am. Chem. Soc., 118, 11872 (1996). Theoretical Studies of o-, m-, and p-Benzyne Negative Ions.
-
(1996)
J. Am. Chem. Soc.
, vol.118
, pp. 11872
-
-
Nash, J.J.1
Squires, R.R.2
-
23
-
-
84986444438
-
Theoretical Models Incorporating Electron Correlation
-
J. A. Pople, J. S. Binkley, and R. Seeger, Int. J. Quantum Chem., Quantum Chem. Symp., 10, 1 (1976). Theoretical Models Incorporating Electron Correlation.
-
(1976)
Int. J. Quantum Chem., Quantum Chem. Symp.
, vol.10
, pp. 1
-
-
Pople, J.A.1
Binkley, J.S.2
Seeger, R.3
-
24
-
-
0003422992
-
-
Gaussian, Inc., Pittsburgh
-
J. B. Foresman and A. Frisch, Exploring Chemistry with Electronic Structure Methods, 2nd ed., Gaussian, Inc., Pittsburgh, 1995.
-
(1995)
Exploring Chemistry with Electronic Structure Methods, 2nd Ed.
-
-
Foresman, J.B.1
Frisch, A.2
-
25
-
-
0002406705
-
The Importance of Including Dynamic Electron Correlation in Ab Initio Calculations
-
W. T. Borden and E. R. Davidson, Acc. Chem. Res., 29, 67 (1996). The Importance of Including Dynamic Electron Correlation in Ab Initio Calculations.
-
(1996)
Acc. Chem. Res.
, vol.29
, pp. 67
-
-
Borden, W.T.1
Davidson, E.R.2
-
26
-
-
49649133169
-
Effect of d-functions on Molecular Orbital Energies for Hydrocarbons
-
P. C. Hariharan and J. A. Pople, Chem. Phys. Lett., 16, 217 (1972). Effect of d-Functions on Molecular Orbital Energies for Hydrocarbons.
-
(1972)
Chem. Phys. Lett.
, vol.16
, pp. 217
-
-
Hariharan, P.C.1
Pople, J.A.2
-
27
-
-
33746614482
-
Gaussian Basis Sets for Use in Correlated Molecular Calculations. I. the Atoms Boron through Neon and Hydrogen
-
T. H. Dunning, Jr., J. Chem. Phys., 90, 1007 (1989). Gaussian Basis Sets for Use in Correlated Molecular Calculations. I. The Atoms Boron through Neon and Hydrogen.
-
(1989)
J. Chem. Phys.
, vol.90
, pp. 1007
-
-
Dunning T.H., Jr.1
-
28
-
-
3843146349
-
Gaussian Basis Sets for Use in Correlated Molecular Calculations. III. the Atoms Aluminum through Argon
-
T. H. Dunning, Jr., J. Chem. Phys., 98, 1358 (1993). Gaussian Basis Sets for Use in Correlated Molecular Calculations. III. The Atoms Aluminum through Argon.
-
(1993)
J. Chem. Phys.
, vol.98
, pp. 1358
-
-
Dunning T.H., Jr.1
-
29
-
-
26844534384
-
Self-consistent Molecular Orbital Methods. XX. A Basis Set for Correlated Wavefunctions
-
R. Krishnan, J. S. Binkley, R. Seeger, and J. A. Pople, J. Chem. Phys., 650 (1980). Self-Consistent Molecular Orbital Methods. XX. A Basis Set for Correlated Wavefunctions.
-
(1980)
J. Chem. Phys.
, pp. 650
-
-
Krishnan, R.1
Binkley, J.S.2
Seeger, R.3
Pople, J.A.4
-
30
-
-
84962534251
-
Applications of Post-Hartree-Fock Methods: A Tutorial
-
K. B. Lipkowitz, D. B. Boyd, Eds., VCH Publishers, New York
-
R. J. Bartlett and J. F. Stanton, in Reviews in Computational Chemistry, Vol. 5, K. B. Lipkowitz, D. B. Boyd, Eds., VCH Publishers, New York, 1994, pp. 65-169. Applications 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
-
31
-
-
0001198991
-
The Method of Configuration Interaction
-
H. F. Schaefer III, Ed., Plenum Press, New York
-
I. Shavitt, in Methods of Electronic Structure Theory, H. F. Schaefer III, Ed., Plenum Press, New York, 1977, pp. 189-275. The Method of Configuration Interaction.
-
(1977)
Methods of Electronic Structure Theory
, pp. 189-275
-
-
Shavitt, I.1
-
32
-
-
0004133516
-
-
Gaussian, Inc., Pittsburgh, PA
-
M. J. Frisch, G. W. Trucks, H. B. Schlegel, P. M. W. Gill, B. G. Johnson, M. A. Robb, J. R. Cheeseman, T. Keith, G. A. Petersson, J. A. Montgomery, K. Raghavachari, M. A. AlLaham, V. G. Zakrzewski, J. V. Ortiz, J. B. Foresman, J. Cioslowski, B. B. Stefanov, A. Nanavakkara, M. Challacombe, C. Y. Peng, P. Y. Ayala, W. Chen, M. W. Wong, J. L. Andres, E. S. Repogle, R. Gomperts, R. L. Martin, D. J. Fox, J. S. Binkley, D. J. DeFrees, J. Baker, J. P. Stewart, M. Head-Gordon, C. Gonzales, and J. A. Pople, Gaussian 94, Gaussian, Inc., Pittsburgh, PA, 1995.
-
(1995)
Gaussian 94
-
-
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.8
Petersson, G.A.9
Montgomery, J.A.10
Raghavachari, K.11
Allaham, M.A.12
Zakrzewski, V.G.13
Ortiz, J.V.14
Foresman, J.B.15
Cioslowski, J.16
Stefanov, B.B.17
Nanavakkara, A.18
Challacombe, M.19
Peng, C.Y.20
Ayala, P.Y.21
Chen, W.22
Wong, M.W.23
Andres, J.L.24
Repogle, 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.P.32
Head-Gordon, M.33
Gonzales, C.34
Pople, J.A.35
more..
-
33
-
-
0003392598
-
-
University of Lund, Sweden
-
K. Andersson, M. R. A. Blomberg, M. P. Fülscher, V. Kellö, R. Lindh, P.-Å. Malmqvist, J. Noga, J. Olson, B. O. Roos, A. Sadlej, P. E. M. Siegbahn, M. Urban, and P.-O. Widmark, MOLCAS, Version 4, University of Lund, Sweden, 1994.
-
(1994)
MOLCAS, Version 4
-
-
Andersson, K.1
Blomberg, M.R.A.2
Fülscher, M.P.3
Kellö, V.4
Lindh, R.5
Malmqvist, P.-Å.6
Noga, J.7
Olson, J.8
Roos, B.O.9
Sadlej, A.10
Siegbahn, P.E.M.11
Urban, M.12
Widmark, P.-O.13
-
34
-
-
0003545391
-
-
H.-J. Werner, P. J. Knowles, J. Almlöf, R. D. Amos, M. J. O. Deegan, S. T. Elbert, C. Hampel, W. Meyer, K. Peterson, R. Pitzer, A. J. Stone, P. R. Taylor, and R. Lindh, MOLPRO, Version 96.1, 1996.
-
(1996)
MOLPRO, Version 96.1
-
-
Werner, H.-J.1
Knowles, P.J.2
Almlöf, J.3
Amos, R.D.4
Deegan, M.J.O.5
Elbert, S.T.6
Hampel, C.7
Meyer, W.8
Peterson, K.9
Pitzer, R.10
Stone, A.J.11
Taylor, P.R.12
Lindh, R.13
-
35
-
-
0002663730
-
Configuration Interaction Description of Electron Correlation
-
R. Daudel and B. Pullman, Eds., Reidel, Dordrecht
-
E. R. Davidson, in The World of Quantum Chemistry, R. Daudel and B. Pullman, Eds., Reidel, Dordrecht, 1974, pp. 17-30. Configuration Interaction Description of Electron Correlation.
-
(1974)
The World of Quantum Chemistry
, pp. 17-30
-
-
Davidson, E.R.1
-
36
-
-
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, 3700 (1987). Quadratic Configuration Interaction. A General Technique for Determining Electron Correlation Energies.
-
(1987)
J. Chem. Phys.
, vol.87
, pp. 3700
-
-
Pople, J.A.1
Head-Gordon, M.2
Raghavachari, K.3
-
37
-
-
0012126914
-
Time-independent Diagrammatic Approach to Perturbation Theory of Fermion Systems
-
J. Paldus and J. Cisek, Adv. Quantum Chem., 9, 105 (197.5). Time-Independent Diagrammatic Approach to Perturbation Theory of Fermion Systems.
-
(1975)
Adv. Quantum Chem.
, vol.9
, pp. 105
-
-
Paldus, J.1
Cisek, J.2
-
38
-
-
6944251055
-
Note on an Approximation Treatment for Many-electron Systems
-
C. Møller and M. S. Plesset, Phys. Rev., 46, 618 (1934). Note on an Approximation Treatment for Many-Electron Systems.
-
(1934)
Phys. Rev.
, vol.46
, pp. 618
-
-
Møller, C.1
Plesset, M.S.2
-
39
-
-
0000306075
-
.+ Complex Cation and Its Reaction to the Radical Cations of Cyclobutane and 1-Butene
-
.+ Complex Cation and Its Reaction to the Radical Cations of Cyclobutane and 1-Butene.
-
(1993)
J. Am. Chem. Soc
, vol.115
, pp. 5783-5789
-
-
Jungwirth, P.1
Bally, T.2
-
40
-
-
0011627934
-
Potential Energy Curves Using Unrestricted Møller-Plesset Perturbation Theory with Spin Annihilation
-
H. B. Schlegel, J. Chem. Phys., 84, 4530 (1986). Potential Energy Curves Using Unrestricted Møller-Plesset Perturbation Theory with Spin Annihilation.
-
(1986)
J. Chem. Phys.
, vol.84
, pp. 4530
-
-
Schlegel, H.B.1
-
41
-
-
0000906173
-
Comparison and Assessment of Different Forms of Open-shell Perturbation Theory
-
C. W. Murray and N. C. Handy, J. Chem. Phys., 97, 6509 (1993). Comparison and Assessment of Different Forms of Open-Shell Perturbation Theory.
-
(1993)
J. Chem. Phys.
, vol.97
, pp. 6509
-
-
Murray, C.W.1
Handy, N.C.2
-
42
-
-
36449005092
-
Open-shell Restricted Hartree-Fock Perturbation Theory: Some Considerations and Comparisons
-
T. J. Lee, A. P. Rendell, K. G. Dyall, and D. Jayatilaka, J. Chem. Phys., 100, 7400 (1994). Open-Shell Restricted Hartree-Fock Perturbation Theory: Some Considerations and Comparisons.
-
(1994)
J. Chem. Phys.
, vol.100
, pp. 7400
-
-
Lee, T.J.1
Rendell, A.P.2
Dyall, K.G.3
Jayatilaka, D.4
-
43
-
-
0007648855
-
Construction of Open-shell Perturbation Theory Invariant with Respect to Orbital Degeneracy
-
P. M. Kozlowski and E. R. Davidson, Chem. Phys. Lett., 226, 440 (1994). Construction of Open-Shell Perturbation Theory Invariant with Respect to Orbital Degeneracy.
-
(1994)
Chem. Phys. Lett.
, vol.226
, pp. 440
-
-
Kozlowski, P.M.1
Davidson, E.R.2
-
44
-
-
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., Quantum Chem. Symp., 26, 879 (1992). The ACES II Program System.
-
(1992)
Int. J. Quantum Chem., 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
-
45
-
-
0002438497
-
Multiconfigurational Second-order Perturbation Theory
-
Advanced Series in Physical Chemistry, D. R. Yarkony, Ed., World Scientific, Singapore
-
K. Andersson and B. O. Roos, in Modern Electronic Structure Theory, Part 1, (Advanced Series in Physical Chemistry, Vol. 2), D. R. Yarkony, Ed., World Scientific, Singapore, 1995, pp. 55-109. Multiconfigurational Second-Order Perturbation Theory.
-
(1995)
Modern Electronic Structure Theory, Part 1
, vol.2
, pp. 55-109
-
-
Andersson, K.1
Roos, B.O.2
-
46
-
-
4244069995
-
A Simple MCSCF Perturbation Theory: Orthogonal Valence Bond Møller-Plesset 2 (OVB-MP2)
-
J. J. McDouall, K. Peasley, and M. A. Robb, Chem. Phys. Lett., 148, 183 (1988). A Simple MCSCF Perturbation Theory: Orthogonal Valence Bond Møller-Plesset 2 (OVB-MP2).
-
(1988)
Chem. Phys. Lett.
, vol.148
, pp. 183
-
-
McDouall, J.J.1
Peasley, K.2
Robb, M.A.3
-
47
-
-
0004841868
-
-
IBM Corp., Kingston, NY
-
M. Dupuis, A. Marquez, and E. R. Davidson, HONDO (Chemstation), Version 95.3, IBM Corp., Kingston, NY, 1995.
-
(1995)
HONDO (Chemstation), Version 95.3
-
-
Dupuis, M.1
Marquez, A.2
Davidson, E.R.3
-
48
-
-
0042340920
-
-
Indiana University, Bloomington, IN
-
L. E. McMurchie, S. T. Elbert, S. R. Langhoff, E. R. Davidson, D. Feller, and D. C. Rawlings., MELD, a set of electronic structure programs, Indiana University, Bloomington, IN, 1995.
-
(1995)
MELD, a Set of Electronic Structure Programs
-
-
McMurchie, L.E.1
Elbert, S.T.2
Langhoff, S.R.3
Davidson, E.R.4
Feller, D.5
Rawlings, D.C.6
-
49
-
-
0001802479
-
On the Use of the Cluster Expansion and the Technique of Diagrams in Calculations of Correlation Effects in Atoms and Molecules
-
Advances in Chemical Physics, R. Lefebvre and C. Moser, Eds., Interscience Publishers, London
-
J. Cisek, in Correlation Effects in Atoms and Molecules (Advances in Chemical Physics, Vol. 14), R. Lefebvre and C. Moser, Eds., Interscience Publishers, London, 1969, pp. 35-90. On the Use of the Cluster Expansion and the Technique of Diagrams in Calculations of Correlation Effects in Atoms and Molecules.
-
(1969)
Correlation Effects in Atoms and Molecules
, vol.14
, pp. 35-90
-
-
Cisek, J.1
-
50
-
-
84987090641
-
Analysis of Coupled Cluster and Quadratic Configuration Interaction Theory in Terms of Sixth-order Perturbation Theory
-
Z. He and D. Cremer, Int. J. Quantum Chem., Quantum Chem. Symp., 25, 43 (1991). Analysis of Coupled Cluster and Quadratic Configuration Interaction Theory in Terms of Sixth-Order Perturbation Theory.
-
(1991)
Int. J. Quantum Chem., Quantum Chem. Symp.
, vol.25
, pp. 43
-
-
He, Z.1
Cremer, D.2
-
52
-
-
0000217083
-
Comparison of the Quadratic Configuration Interaction and Coupled-cluster Approaches to Electron Correlation Including the Effect of Triple Excitations
-
T. J. Lee, A. P. Rendell, and P. R. Taylor, J. Phys. Chem., 94, 4607 (1990). Comparison of the Quadratic Configuration Interaction and Coupled-Cluster Approaches to Electron Correlation Including the Effect of Triple Excitations.
-
(1990)
J. Phys. Chem.
, vol.94
, pp. 4607
-
-
Lee, T.J.1
Rendell, A.P.2
Taylor, P.R.3
-
53
-
-
0000122016
-
A Full Coupled-cluster Singles and Doubles Model: The Inclusion of Disconnected Triples (CCSD)
-
G. D. Purvis and R. J. Bartlett, J. Chem. Phys., 76, 1910 (1982). A Full Coupled-Cluster Singles and Doubles Model: The Inclusion of Disconnected Triples (CCSD).
-
(1982)
J. Chem. Phys.
, vol.76
, pp. 1910
-
-
Purvis, G.D.1
Bartlett, R.J.2
-
54
-
-
36549092221
-
The Full CCSDT Model for Molecular Electronic Structure
-
J. Noga and R. J. Bartlett, J. Chem. Phys., 86, 7041 (1987). The Full CCSDT Model for Molecular Electronic Structure.
-
(1987)
J. Chem. Phys.
, vol.86
, pp. 7041
-
-
Noga, J.1
Bartlett, R.J.2
-
55
-
-
45149135930
-
-
R. J. Bartlett, J. D. Watts, S. A. Kucharski, and J. Noga, Chem. Phys. Lett., 165, 513 (1990). Non-Iterative Fifth-Order Triple and Quadruple Excitation Energy Corrections in Correlated Methods.
-
(1990)
Non-iterative Fifth-order Triple and Quadruple Excitation Energy Corrections in Correlated Methods
, vol.165
, pp. 513
-
-
Bartlett, R.J.1
Watts, J.D.2
Kucharski, S.A.3
Noga, J.4
Lett, C.P.5
-
56
-
-
33846253640
-
On the Extent of Spin Contamination in Open-shell Coupled-cluster Wave Functions
-
J. F. Stanton, J. Chem. Phys., 101, 371 (1994). On the Extent of Spin Contamination in Open-Shell Coupled-Cluster Wave Functions.
-
(1994)
J. Chem. Phys.
, vol.101
, pp. 371
-
-
Stanton, J.F.1
-
58
-
-
34249920661
-
The Automated Solution of Second Quantization Equations with Applications to the Coupled-cluster Approach
-
C. L. Jansen and H. F. Schaefer, Theor. Chim. Acta, 79, 1 (1991). The Automated Solution of Second Quantization Equations with Applications to the Coupled-Cluster Approach.
-
(1991)
Theor. Chim. Acta
, vol.79
, pp. 1
-
-
Jansen, C.L.1
Schaefer, H.F.2
-
59
-
-
36449001370
-
Coupled Cluster Theory for High Spin, Open Shell Reference Wave Functions
-
P. J. Knowles, C. Hampel, and H.-J. Werner, J. Chem. Phys., 99, 5219 (1993). Coupled Cluster Theory for High Spin, Open Shell Reference Wave Functions.
-
(1993)
J. Chem. Phys.
, vol.99
, pp. 5219
-
-
Knowles, P.J.1
Hampel, C.2
Werner, H.-J.3
-
60
-
-
0041839718
-
The Dewar Benzene Radical Cation: Electronic Structure and the Kinetics of Its Conversion to the Benzene Radical Cation
-
S. Matzinger and T. Bally, work in progress, 1999. The Dewar Benzene Radical Cation: Electronic Structure and the Kinetics of Its Conversion to the Benzene Radical Cation.
-
(1999)
Work in Progress
-
-
Matzinger, S.1
Bally, T.2
-
61
-
-
0000240133
-
A Multireference Coupled-cluster Study of the Ground State and Lowest Excited States of Cyclobutadiene
-
A. Balkova and R. J. Bartlett, J. Chem. Phys., 101, 8972 (1994). A Multireference Coupled-Cluster Study of the Ground State and Lowest Excited States of Cyclobutadiene.
-
(1994)
J. Chem. Phys.
, vol.101
, pp. 8972
-
-
Balkova, A.1
Bartlett, R.J.2
-
62
-
-
0001698659
-
Fock-space Multireference Coupled-cluster Theory for General Single-determinant Reference Functions
-
J. F. Stanton, R. J. Bartlett, and C. M. L. Rittby, J. Chem. Phys., 97, 5560 (1992). Fock-Space Multireference Coupled-Cluster Theory for General Single-Determinant Reference Functions.
-
(1992)
J. Chem. Phys.
, vol.97
, pp. 5560
-
-
Stanton, J.F.1
Bartlett, R.J.2
Rittby, C.M.L.3
-
63
-
-
0001753796
-
4 Potential Energy Surface, 3. The Reaction of Acetylene with Its Radical Cation
-
4 Potential Energy Surface, 3. The Reaction of Acetylene with Its Radical Cation.
-
(1997)
J. Phys. Chem. A
, vol.101
, pp. 3925
-
-
Hrouda, V.1
Roeselova, M.2
Bally, T.3
-
64
-
-
0032537953
-
6 Potential Energy Surface. 1. the Ring-opening Reaction of Cyclobutene Radical Cation and Other Rearrangements
-
6 Potential Energy Surface. 1. The Ring-Opening Reaction of Cyclobutene Radical Cation and Other Rearrangements.
-
(1998)
J. Am. Chem. Soc.
, vol.120
, pp. 9323
-
-
Sastry, G.N.1
Bally, T.2
-
66
-
-
0030218597
-
Density Functional Theory of Electronic Structure
-
W. Kohn, A. D. Becke, and R. G. Parr, J. Phys. Chem., 100, 12974 (1996). Density Functional Theory of Electronic Structure.
-
(1996)
J. Phys. Chem.
, vol.100
, pp. 12974
-
-
Kohn, W.1
Becke, A.D.2
Parr, R.G.3
-
67
-
-
0031192417
-
A Quantum Chemical View of Density Functional Theory
-
E. J. Baerends and O. V. Grisenko, J. Phys. Chem. A, 101, 5383 (1997). A Quantum Chemical View of Density Functional Theory.
-
(1997)
J. Phys. Chem. A
, vol.101
, pp. 5383
-
-
Baerends, E.J.1
Grisenko, O.V.2
-
68
-
-
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
-
69
-
-
84959186380
-
Note in Exchange Phenomena in the Thomas Atom
-
P. A. M. Dirac, Proc. Cambridge Philos. Soc., 26, 376 (1930). Note in Exchange Phenomena in the Thomas Atom.
-
(1930)
Proc. Cambridge Philos. Soc.
, vol.26
, pp. 376
-
-
Dirac, P.A.M.1
-
70
-
-
0041839716
-
A Simplification of the Hartree-Fock Method (X-α Method)
-
J. C. Slater, Phys. Rev., 81, 325 (1951). A Simplification of the Hartree-Fock Method (X-α Method).
-
(1951)
Phys. Rev.
, vol.81
, pp. 325
-
-
Slater, J.C.1
-
71
-
-
4243553426
-
Density-functional Exchange-energy Approximation with Correct Asymptotic Behavior
-
A. D. Becke, Phys. Rev., 38, A3098 (1988). Density-Functional Exchange-Energy Approximation with Correct Asymptotic Behavior.
-
(1988)
Phys. Rev.
, vol.38
-
-
Becke, A.D.1
-
72
-
-
0001161681
-
Density-Functional Thermochemistry. II. the Effect of the Perdew-Wang Generalized-Gradient Correlation Correction
-
A. D. Becke, J. Chem. Phys., 97, 9173 (1992). Density-Functional Thermochemistry. II. The Effect of the Perdew-Wang Generalized-Gradient Correlation Correction.
-
(1992)
J. Chem. Phys.
, vol.97
, pp. 9173
-
-
Becke, A.D.1
-
73
-
-
0345491105
-
Development of the Colle-Salvetti Correlation Energy Formula into a Functional of the Electron Density
-
C. Lee, W. Yang, and R. G. Parr, Phys. Rev. B. 37, 785 (1988). Development of the Colle-Salvetti Correlation Energy Formula into a Functional of the Electron Density.
-
(1988)
Phys. Rev. B.
, vol.37
, pp. 785
-
-
Lee, C.1
Yang, W.2
Parr, R.G.3
-
74
-
-
16444375810
-
The Performance of a Family of Density-functional Methods
-
B. G. Johnson, P. M. W. Gill, and J. A. Pople, J. Chem. Phys., 98, 5612 (1993). The Performance of a Family of Density-Functional Methods.
-
(1993)
J. Chem. Phys.
, vol.98
, pp. 5612
-
-
Johnson, B.G.1
Gill, P.M.W.2
Pople, J.A.3
-
75
-
-
33748614674
-
A Modification of the Gaussian-2 Approach Using Density Functional Theory
-
C. W. Bauschlicher and H. Partridge, H. Chem. Phys., 103, 1788 (1995). A Modification of the Gaussian-2 Approach Using Density Functional Theory.
-
(1995)
H. Chem. Phys.
, vol.103
, pp. 1788
-
-
Bauschlicher, C.W.1
Partridge, H.2
-
76
-
-
36449008175
-
Modification of the Gaussian-2 Theoretical Model. the Use of Coupled-cluster Energies, Density-functional Geometries, and Frequencies
-
A. M. Mebel, K. Morokuma, and M. C. Lin, J. Chem. Phys., 103, 7414 (1995). Modification of the Gaussian-2 Theoretical Model. The Use of Coupled-Cluster Energies, Density-Functional Geometries, and Frequencies.
-
(1995)
J. Chem. Phys.
, vol.103
, pp. 7414
-
-
Mebel, A.M.1
Morokuma, K.2
Lin, M.C.3
-
77
-
-
0031211919
-
Prediction of Bond Dissociation Energies and Transition State Barriers by a Modified Complete Basis Set Model Chemistry
-
T. P. W. Jungkamp and J. H. Seinfeld, J. Chem. Phys., 107, 1513 (1997). Prediction of Bond Dissociation Energies and Transition State Barriers by a Modified Complete Basis Set Model Chemistry.
-
(1997)
J. Chem. Phys.
, vol.107
, pp. 1513
-
-
Jungkamp, T.P.W.1
Seinfeld, J.H.2
-
78
-
-
0000753626
-
Spin Contamination in Density Functional Theory
-
J. Baker, A. Scheiner, and J. Andzelm, Chem. Phys. Lett., 216, 380 (1993). Spin Contamination in Density Functional Theory.
-
(1993)
Chem. Phys. Lett.
, vol.216
, pp. 380
-
-
Baker, J.1
Scheiner, A.2
Andzelm, J.3
-
79
-
-
0000841587
-
Incorrect Dissociation Behavior of Radical Ions in Density Functional Calculations
-
T. Bally and G. N. Sastry, J. Phys. Chem. A. 101, 7923 (1997). Incorrect Dissociation Behavior of Radical Ions in Density Functional Calculations.
-
(1997)
J. Phys. Chem. A.
, vol.101
, pp. 7923
-
-
Bally, T.1
Sastry, G.N.2
-
80
-
-
0031578415
-
Limitations of Current Density Functional Theories for the Description of Partial π-Bond Breaking
-
C. H. Choi, M. Kertesz, and A. Karpfen, Chem. Phys. Lett., 276, (1997). Limitations of Current Density Functional Theories for the Description of Partial π-Bond Breaking.
-
(1997)
Chem. Phys. Lett.
, pp. 276
-
-
Choi, C.H.1
Kertesz, M.2
Karpfen, A.3
-
81
-
-
0031549619
-
Single-Bond Torsional Potentials in Conjugated Systems: A Comparison of Ab Initio and Density Functional Results
-
A. Karpfen, C. H. Choi, and M. Kertesz, J. Phys. Chem. A, 101, 7426 (1997). Single-Bond Torsional Potentials in Conjugated Systems: A Comparison of Ab Initio and Density Functional Results.
-
(1997)
J. Phys. Chem. A
, vol.101
, pp. 7426
-
-
Karpfen, A.1
Choi, C.H.2
Kertesz, M.3
-
82
-
-
33748576489
-
A Symmetry Rule for Predicting Molecular Structures
-
R. G. Pearson, J. Am. Chem. Soc., 91, 4947 (1969). A Symmetry Rule for Predicting Molecular Structures.
-
(1969)
J. Am. Chem. Soc.
, vol.91
, pp. 4947
-
-
Pearson, R.G.1
-
83
-
-
0001694640
-
Symmetry-breaking and Non-born-oppenheimer Effects in Radical Cations
-
H. Köppel, L. S. Cederhaum, W. Domcke, and S. S. Shaik, Angew. Chem., 95, 221 (1983). Symmetry-Breaking and Non-Born-Oppenheimer Effects in Radical Cations.
-
(1983)
Angew. Chem.
, vol.95
, pp. 221
-
-
Köppel, H.1
Cederhaum, L.S.2
Domcke, W.3
Shaik, S.S.4
-
85
-
-
0001680441
-
Allylic Resonance - When Is It Unimportant?
-
D. Feller, E. R. Davidson, and W. T. Borden, J. Am. Chem. Soc., 106, 2513 (1984). Allylic Resonance - When Is It Unimportant?
-
(1984)
J. Am. Chem. Soc.
, vol.106
, pp. 2513
-
-
Feller, D.1
Davidson, E.R.2
Borden, W.T.3
-
87
-
-
0002366798
-
Effects of Electron Repulsion in Diradicals
-
W. T. Borden, Ed., Wiley, New York
-
W. T. Borden, in Diradicals, W. T. Borden, Ed., Wiley, New York, 1982, pp. 1-72. Effects of Electron Repulsion in Diradicals.
-
(1982)
Diradicals
, pp. 1-72
-
-
Borden, W.T.1
-
88
-
-
0000624609
-
Diradicals
-
P. v. R. Schleyer, Ed., Wiley, New York
-
W. T. Borden, in Encyclopedia of Computational Chemistry, P. v. R. Schleyer, Ed., Wiley, New York, 1998, pp. 708-722. Diradicals.
-
(1998)
Encyclopedia of Computational Chemistry
, pp. 708-722
-
-
Borden, W.T.1
-
89
-
-
0008051631
-
Rotation Around the Double Bond in Ethylene: A Four-electron Problem
-
J. J. C. Mulder, Nouv. J. Chim., 4, 283 (1980). Rotation Around the Double Bond in Ethylene: A Four-Electron Problem.
-
(1980)
Nouv. J. Chim.
, vol.4
, pp. 283
-
-
Mulder, J.J.C.1
-
90
-
-
0009928506
-
Effects of Electron Repulsion in Conjugated Hydrocarbon Diradicals
-
W. T. Borden and E. R. Davidson, J. Am. Chem. Soc., 99, 4587 (1977). Effects of Electron Repulsion in Conjugated Hydrocarbon Diradicals.
-
(1977)
J. Am. Chem. Soc.
, vol.99
, pp. 4587
-
-
Borden, W.T.1
Davidson, E.R.2
-
91
-
-
0001509292
-
Can a Square or Effectively Square Singlet Be the Ground State of Cyclobutadiene?
-
W. T. Borden, J. Am. Chem. Soc., 97, 5968 (1975). Can a Square or Effectively Square Singlet Be the Ground State of Cyclobutadiene?
-
(1975)
J. Am. Chem. Soc.
, vol.97
, pp. 5968
-
-
Borden, W.T.1
-
92
-
-
0009104198
-
Zur Deutung verwickelter Spektren, insbesondere der Elemente Scandium bis Nickel
-
F. Hund, Z. Phys., 33, 345 (1925). Zur Deutung verwickelter Spektren, insbesondere der Elemente Scandium bis Nickel.
-
(1925)
Z. Phys.
, vol.33
, pp. 345
-
-
Hund, F.1
-
93
-
-
0041839717
-
Violations of Hund's Rule in Organic Diradicals - Where to Look for Violations and How to Identify Them
-
E. R. Davidson, Ed., World Scientific Publishing, New York
-
D. A. Hrovat and W. T. Borden, in Modern Electronic Structure Theory and Applications in Organic Chemistry, E. R. Davidson, Ed., World Scientific Publishing, New York, 1997, pp. 171-195. Violations of Hund's Rule in Organic Diradicals - Where to Look for Violations and How to Identify Them.
-
(1997)
Modern Electronic Structure Theory and Applications in Organic Chemistry
, pp. 171-195
-
-
Hrovat, D.A.1
Borden, W.T.2
-
94
-
-
0000397750
-
Ligand Spin Polarization and Antiferromagnetic Coupling in Transition Metal Dimers
-
L. Noodleman and E. R. Davidson, Chem. Phys., 109, 131 (1986). Ligand Spin Polarization and Antiferromagnetic Coupling in Transition Metal Dimers.
-
(1986)
Chem. Phys.
, vol.109
, pp. 131
-
-
Noodleman, L.1
Davidson, E.R.2
-
95
-
-
0000502494
-
Photoelectron Spectroscopy of the Trimethylenemethane Negative Ion. the Singlet-triplet Splitting of Trimethylenemethane
-
P. G. Wenthold, J. Hu, R. R. Squires, and W. C. Lineberger, J. Am. Chem. Soc., 118, 475 (1996). Photoelectron Spectroscopy of the Trimethylenemethane Negative Ion. The Singlet-Triplet Splitting of Trimethylenemethane.
-
(1996)
J. Am. Chem. Soc.
, vol.118
, pp. 475
-
-
Wenthold, P.G.1
Hu, J.2
Squires, R.R.3
Lineberger, W.C.4
-
99
-
-
0031587891
-
Density Functional Calculation of Phenoxyl Radical and Phenolate Anion: An Examination of the Performance of DFT Methods
-
O. Nwobi, J. Higgins, X. Zhou, and R. Liu, Chem. Phys. Lett., 272, 155 (1997). Density Functional Calculation of Phenoxyl Radical and Phenolate Anion: An Examination of the Performance of DFT Methods.
-
(1997)
Chem. Phys. Lett.
, vol.272
, pp. 155
-
-
Nwobi, O.1
Higgins, J.2
Zhou, X.3
Liu, R.4
-
100
-
-
0001308554
-
4 Potential Energy Surface. 2. The Jahn-Teller Stabilization of Ionized Tetrahedrane and Its Rearrangement to Cyclobutadiene Radical Cation
-
4 Potential Energy Surface. 2. The Jahn-Teller Stabilization of Ionized Tetrahedrane and Its Rearrangement to Cyclobutadiene Radical Cation.
-
(1997)
J. Phys. Chem. A
, vol.101
, pp. 3918
-
-
Hrouda, V.1
Bally, T.2
Carsky, P.3
Jungwirth, P.4
-
101
-
-
0001028351
-
6 Potential Energy Surface. 2. The Reaction of Ethylene Radical Cation with Acetylene and Ensuing Rearrangements
-
6 Potential Energy Surface. 2. The Reaction of Ethylene Radical Cation with Acetylene and Ensuing Rearrangements.
-
(1998)
J. Phys. Chem. A
, vol.102
, pp. 9297
-
-
Hrouda, V.1
Bally, T.2
Ingr, M.3
Carsky, P.4
-
102
-
-
0000142072
-
Calculation of Accurate Bond Energies, Electron Affinities, and Ionization Energies
-
S. R. Langhoff, Ed., Kluwer, Dordrecht
-
L. A. Curtiss and K. Raghavachari, in Quantum Mechanical Electronic Structure Calculations with Chemical Accuracy, S. R. Langhoff, Ed., Kluwer, Dordrecht, 1995, pp. 139-172. Calculation of Accurate Bond Energies, Electron Affinities, and Ionization Energies.
-
(1995)
Quantum Mechanical Electronic Structure Calculations with Chemical Accuracy
, pp. 139-172
-
-
Curtiss, L.A.1
Raghavachari, K.2
-
103
-
-
0041401966
-
Gaussian-2 Theory for Molecular Energies of First- And Second-row Compounds
-
L. A. Curtiss, K. Raghavachari, G. W. Trucks, and J. A. Pople, J. Chem. Phys., 94, 7221 (1991). Gaussian-2 Theory for Molecular Energies of First- and Second-Row Compounds.
-
(1991)
J. Chem. Phys.
, vol.94
, pp. 7221
-
-
Curtiss, L.A.1
Raghavachari, K.2
Trucks, G.W.3
Pople, J.A.4
-
104
-
-
36449002507
-
Gaussian-2 Theory Using Reduced Møller-Plesset Orders
-
L. A. Curtiss, K. Raghavachari, and J. A. Pople, J. Chem. Phys., 98, 1293 (1993). Gaussian-2 Theory Using Reduced Møller-Plesset Orders.
-
(1993)
J. Chem. Phys.
, vol.98
, pp. 1293
-
-
Curtiss, L.A.1
Raghavachari, K.2
Pople, J.A.3
-
105
-
-
0009780705
-
Gaussian-2 (G2) Theory: Reduced Basis Set Requirements
-
L. A. Curtiss, P. C. Redfern, B. J. Smith, and L. Radom, J. Chem. Phys., 104, 5148 (1996). Gaussian-2 (G2) Theory: Reduced Basis Set Requirements.
-
(1996)
J. Chem. Phys.
, vol.104
, pp. 5148
-
-
Curtiss, L.A.1
Redfern, P.C.2
Smith, B.J.3
Radom, L.4
-
106
-
-
0000109748
-
Assessment of Gaussian-2 and Density Functional Theories for the Computation of Enthalpies of Formation
-
L. A. Curtiss, K. Raghavachari, P. C. Redfern, and J. A. Pople, J. Chem. Phys., 106, 1063 (1997). Assessment of Gaussian-2 and Density Functional Theories for the Computation of Enthalpies of Formation.
-
(1997)
J. Chem. Phys.
, vol.106
, pp. 1063
-
-
Curtiss, L.A.1
Raghavachari, K.2
Redfern, P.C.3
Pople, J.A.4
-
107
-
-
36449008977
-
Gaussian-2 Theory: Use of Higher Level Correlation Methods, Quadratic Configuration Interaction Geometries, and Second-order Møller-Plesset Zero-point Energies
-
L. A. Curtiss, K. Raghavachari, and J. A. Pople, J. Chem. Phys., 103, 4192 (1995). Gaussian-2 Theory: Use of Higher Level Correlation Methods, Quadratic Configuration Interaction Geometries, and Second-Order Møller-Plesset Zero-Point Energies.
-
(1995)
J. Chem. Phys.
, vol.103
, pp. 4192
-
-
Curtiss, L.A.1
Raghavachari, K.2
Pople, J.A.3
-
108
-
-
0000167264
-
Substituent Effects. 6. Heterosubstituted Allyl Radicals. Comparison with Substituted Allyl Cations and Anions
-
K. B. Wiberg, J. R. Cheeseman, J. W. Ochterski, and M. J. Frisch, J. Am. Chem. Soc., 117, 6535 (1995). Substituent Effects. 6. Heterosubstituted Allyl Radicals. Comparison with Substituted Allyl Cations and Anions.
-
(1995)
J. Am. Chem. Soc.
, vol.117
, pp. 6535
-
-
Wiberg, K.B.1
Cheeseman, J.R.2
Ochterski, J.W.3
Frisch, M.J.4
-
109
-
-
33748567505
-
Calculation of Ionization Potentials and C - H Bond Dissociation Energies of Toluene Derivatives
-
T. Fox and P. Kollman, J. Phys. Chem., 100, 2950 (1996). Calculation of Ionization Potentials and C - H Bond Dissociation Energies of Toluene Derivatives.
-
(1996)
J. Phys. Chem.
, vol.100
, pp. 2950
-
-
Fox, T.1
Kollman, P.2
-
110
-
-
33751125757
-
n (n = 2-10, 12, 14, 16, 18) Using Density Functional Theory Including Exact Exchange Contributions
-
n (n = 2-10, 12, 14, 16, 18) Using Density Functional Theory Including Exact Exchange Contributions.
-
(1995)
Chem. Phys. Lett.
, vol.242
, pp. 570
-
-
Martin, J.M.L.1
El-Yazal, J.2
François, J.-P.3
-
112
-
-
0000641673
-
Über die Zuordnung von Wellenfunktionen und Eigenwerten zu den einzelnen Elektronen eines Atoms
-
T. Koopmans, Physica, 7, 104 (1937). Über die Zuordnung von Wellenfunktionen und Eigenwerten zu den einzelnen Elektronen eines Atoms.
-
(1937)
Physica
, vol.7
, pp. 104
-
-
Koopmans, T.1
-
113
-
-
0042340910
-
Concerning the Applicability of Density Functional Methods to Atomic and Molecular Negative Ions
-
D. M. Galbraith and H. F. Schaefer, J. Chem. Phys., 105, 162 (1996). Concerning the Applicability of Density Functional Methods to Atomic and Molecular Negative Ions.
-
(1996)
J. Chem. Phys.
, vol.105
, pp. 162
-
-
Galbraith, D.M.1
Schaefer, H.F.2
-
114
-
-
33748566013
-
Electron Affinities of Substituted p-Benzoquinones from Hybrid Hartree-Fock/Density-functional Calculations
-
S. E. Boesch, A. K. Grafton, and R. A. Wheeler, J. Phys. Chem., 100, 10083 (1996). Electron Affinities of Substituted p-Benzoquinones from Hybrid Hartree-Fock/Density-Functional Calculations.
-
(1996)
J. Phys. Chem.
, vol.100
, pp. 10083
-
-
Boesch, S.E.1
Grafton, A.K.2
Wheeler, R.A.3
-
115
-
-
0031233240
-
A Comparison of the Properties of Various Fused-Ring Quinones and Their Radical Anions Using Hartree-Fock and Hybrid Hartree-Fock/Density Functional Methods
-
A. K. Grafton and R. A. Wheeler, J. Phys. Chem. A, 101, 7154 (1997). A Comparison of the Properties of Various Fused-Ring Quinones and Their Radical Anions Using Hartree-Fock and Hybrid Hartree-Fock/Density Functional Methods.
-
(1997)
J. Phys. Chem. A
, vol.101
, pp. 7154
-
-
Grafton, A.K.1
Wheeler, R.A.2
-
117
-
-
0000038562
-
Calculated Electron Affinities of the Elements
-
L. A. Cole and J. P. Perdew, Phys. Rev. A, 25, 1265 (1982). Calculated Electron Affinities of the Elements.
-
(1982)
Phys. Rev. A
, vol.25
, pp. 1265
-
-
Cole, L.A.1
Perdew, J.P.2
-
118
-
-
0001744816
-
Comment on: "Concerning the Applicability of Density Functional Methods to Atomic and Molecular Negative Ions."
-
For a lucid discussion of this problem, see: N. Rösch and S. B. Trickey, J. Chem. Phys., 106, 8940 (1997). Comment on: "Concerning the Applicability of Density Functional Methods to Atomic and Molecular Negative Ions."
-
(1997)
J. Chem. Phys.
, vol.106
, pp. 8940
-
-
Rösch, N.1
Trickey, S.B.2
-
121
-
-
0043067660
-
Radical Addition to Alkenes: An Assessment of Theoretical Procedures
-
M. W. Wong and L. Radom, J. Phys. Chem., 99, 8582 (1995). Radical Addition to Alkenes: An Assessment of Theoretical Procedures.
-
(1995)
J. Phys. Chem.
, vol.99
, pp. 8582
-
-
Wong, M.W.1
Radom, L.2
-
122
-
-
33748388297
-
Determination of Arrhenius Parameters for Propagation in Free-radical Polymerizations: An Assessment of Ab Initio Procedures
-
J. P. A. Heuts, R. G. Gilbert, and L. Radom, J. Phys. Chem., 100, 18997 (1996). Determination of Arrhenius Parameters for Propagation in Free-Radical Polymerizations: An Assessment of Ab Initio Procedures.
-
(1996)
J. Phys. Chem.
, vol.100
, pp. 18997
-
-
Heuts, J.P.A.1
Gilbert, R.G.2
Radom, L.3
-
123
-
-
0000652957
-
Hybrid Density Functional Theory Study of Proton Transfer between Methane and Methyl Radical
-
B. S. Jursic, Chem. Phys. Lett., 244, 263 (1995). Hybrid Density Functional Theory Study of Proton Transfer Between Methane and Methyl Radical.
-
(1995)
Chem. Phys. Lett.
, vol.244
, pp. 263
-
-
Jursic, B.S.1
-
124
-
-
0030581027
-
Density Functional Theory Study of Radical Hydrogen Abstraction with Hydrogen and Hydroxyl Radicals
-
B. S. Jursic, Chem. Phys. Lett., 256, 603 (1996). Density Functional Theory Study of Radical Hydrogen Abstraction with Hydrogen and Hydroxyl Radicals.
-
(1996)
Chem. Phys. Lett.
, vol.256
, pp. 603
-
-
Jursic, B.S.1
-
125
-
-
0031550176
-
Exploring the Potential Energy Surface of the Hydrogen Abstraction Reaction from Hydrochloric Acid with Hydrogen and Methyl Radicals Using Ab Initio and Density Functional Theory Methods. An Example of a Polar Radical Hydrogen Abstraction Reaction
-
B. S. Jursic, Chem. Phys. Lett., 264, 113 (1997). Exploring the Potential Energy Surface of the Hydrogen Abstraction Reaction from Hydrochloric Acid with Hydrogen and Methyl Radicals Using Ab Initio and Density Functional Theory Methods. An Example of a Polar Radical Hydrogen Abstraction Reaction.
-
(1997)
Chem. Phys. Lett.
, vol.264
, pp. 113
-
-
Jursic, B.S.1
-
126
-
-
0031566409
-
Study of Hydrogen Abstraction Reactions by Density-functional Methods
-
S. Skokov and R. A. Wheeler, Chem. Phys. Lett., 271, 251 (1997). Study of Hydrogen Abstraction Reactions by Density-Functional Methods.
-
(1997)
Chem. Phys. Lett.
, vol.271
, pp. 251
-
-
Skokov, S.1
Wheeler, R.A.2
-
127
-
-
0011746991
-
Ab Initio Study of Hydrogen Abstraction Reactions
-
H. Basch and S. Hoz, J. Phys. Chem. A, 101, 4416 (1997). Ab Initio Study of Hydrogen Abstraction Reactions.
-
(1997)
J. Phys. Chem. A
, vol.101
, pp. 4416
-
-
Basch, H.1
Hoz, S.2
-
128
-
-
0004003691
-
-
McGraw-Hill, New York
-
E. B. Wilson, J. C. Decius, and P. C. Cross, Molecular Vibrations, McGraw-Hill, New York, 1955.
-
(1955)
Molecular Vibrations
-
-
Wilson, E.B.1
Decius, J.C.2
Cross, P.C.3
-
129
-
-
0039584204
-
The Wilson GF Matrix Method of Vibrational Analysis
-
An excellent introduction to this method was given by: D. F. McIntosh and K. H. Michaelian, Can. J. Spectrosc., 24, 1, 35, 65 (Part 1-Part 3) (1979). The Wilson GF Matrix Method of Vibrational Analysis.
-
(1979)
Can. J. Spectrosc.
, vol.24
, Issue.PART 1-PART 3
, pp. 1
-
-
McIntosh, D.F.1
Michaelian, K.H.2
-
130
-
-
0005104330
-
Study of Methane, Acetylene, Ethene, and Benzene Using Kohn-Sham Theory
-
N. C. Handy, C. W. Murray, and R. D. Amos, J. Phys. Chem., 97, 4392 (1993). Study of Methane, Acetylene, Ethene, and Benzene Using Kohn-Sham Theory.
-
(1993)
J. Phys. Chem.
, vol.97
, pp. 4392
-
-
Handy, N.C.1
Murray, C.W.2
Amos, R.D.3
-
131
-
-
33751157732
-
Ab Initio Calculation of Vibrational Absorption and Circular Dichroism Spectra Using Density Functional Force Fields
-
B. J. Stephens, I. J. Devlin, C. F. Chabalowsky, and M. J. Frisch, J. Phys. Chem., 98, 11623 (1994). Ab Initio Calculation of Vibrational Absorption and Circular Dichroism Spectra Using Density Functional Force Fields.
-
(1994)
J. Phys. Chem.
, vol.98
, pp. 11623
-
-
Stephens, B.J.1
Devlin, I.J.2
Chabalowsky, C.F.3
Frisch, M.J.4
-
132
-
-
9344269016
-
Transferable Scaling Factors for Density Functional Derived Vibrational Force Fields
-
G. Rauhut and P. Pulay, J. Phys. Chem. 99, 3093 (1995). Transferable Scaling Factors for Density Functional Derived Vibrational Force Fields.
-
(1995)
J. Phys. Chem.
, vol.99
, pp. 3093
-
-
Rauhut, G.1
Pulay, P.2
-
133
-
-
0031590118
-
The Harmonic Frequencies of Benzene: A Case for Atomic Natural Orbital Basis Sets
-
A recent comprehensive study of the harmonic force field of benzene has demonstrated this quite clearly: J. M. L. Martin, P. R. Taylor, and T. J. Lee, Chem. Phys. Lett., 275, 414 (1997). The Harmonic Frequencies of Benzene: A Case for Atomic Natural Orbital Basis Sets.
-
(1997)
Chem. Phys. Lett.
, vol.275
, pp. 414
-
-
Martin, J.M.L.1
Taylor, P.R.2
Lee, T.J.3
-
135
-
-
0000241741
-
How Ionization Affects Chemical Bonding: IR Spectra and SQM Force Field of the Butadiene Cation Radical
-
W. Tang, X. Zhang, and T. Bally, J. Phys. Chem., 97, 4373-80 (1993). How Ionization Affects Chemical Bonding: IR Spectra and SQM Force Field of the Butadiene Cation Radical.
-
(1993)
J. Phys. Chem.
, vol.97
, pp. 4373-4380
-
-
Tang, W.1
Zhang, X.2
Bally, T.3
-
136
-
-
33748403772
-
Radical Cation of 1,3-Butadiene: Resonance Raman Spectrum of Deuterated Derivatives and Improved Force Field
-
T. Keszthelyi, R. Wilbrandt, T. Bally, and J.-L. Roulin, J. Phys. Chem., 100, 16850 (1996). Radical Cation of 1,3-Butadiene: Resonance Raman Spectrum of Deuterated Derivatives and Improved Force Field.
-
(1996)
J. Phys. Chem.
, vol.100
, pp. 16850
-
-
Keszthelyi, T.1
Wilbrandt, R.2
Bally, T.3
Roulin, J.-L.4
-
137
-
-
0004415256
-
Electronic and Vibrational Structure and Scaled Density Functional Force Field of Cyclopentadiene and Its Radical Cation
-
L. Truttmann, K. R. Asmis, and T. Bally, J. Phys. Chem., 99, 17844 (1995). Electronic and Vibrational Structure and Scaled Density Functional Force Field of Cyclopentadiene and Its Radical Cation.
-
(1995)
J. Phys. Chem.
, vol.99
, pp. 17844
-
-
Truttmann, L.1
Asmis, K.R.2
Bally, T.3
-
138
-
-
33748502733
-
Density-functional-derived Structures, Spin Properties, and Vibrations for Phenol Radical Cation
-
Y. Qin and R. A. Wheeler, J. Phys. Chem., 100, 10554 (1996). Density-Functional-Derived Structures, Spin Properties, and Vibrations for Phenol Radical Cation.
-
(1996)
J. Phys. Chem.
, vol.100
, pp. 10554
-
-
Qin, Y.1
Wheeler, R.A.2
-
139
-
-
0041990600
-
Vibrational Spectroscopy of Small Matrix-isolated Linear Carbon Cluster Anions
-
J. Szczepanski, S. Ekern, and M. Vala, J. Phys. Chem. A, 101, 1841 (1997). Vibrational Spectroscopy of Small Matrix-Isolated Linear Carbon Cluster Anions.
-
(1997)
J. Phys. Chem. A
, vol.101
, pp. 1841
-
-
Szczepanski, J.1
Ekern, S.2
Vala, M.3
-
140
-
-
0001508962
-
Ab Initio Study of the Structures and Vibrational Spectra of Some Diamine Radical Cations
-
A. M. Brouwer, J. Phys. Chem. A, 101, 3626 (1997). Ab Initio Study of the Structures and Vibrational Spectra of Some Diamine Radical Cations.
-
(1997)
J. Phys. Chem. A
, vol.101
, pp. 3626
-
-
Brouwer, A.M.1
-
141
-
-
0000399015
-
Density-Functional Studies on the Structure and Vibrational Spectra of Transient Intermediates of p-Benzoquinone
-
P. Mohandas and S. Umapathy, J. Phys. Chem. A, 101, 4449 (1997). Density-Functional Studies on the Structure and Vibrational Spectra of Transient Intermediates of p-Benzoquinone.
-
(1997)
J. Phys. Chem. A
, vol.101
, pp. 4449
-
-
Mohandas, P.1
Umapathy, S.2
-
142
-
-
0012009435
-
Theoretical Infrared Spectra for Polycyclic Aromatic Hydrocarbon Neutrals, Cations, and Anions
-
S. R. Langhoff, J. Phys. Chem., 100, 2819 (1996). Theoretical Infrared Spectra for Polycyclic Aromatic Hydrocarbon Neutrals, Cations, and Anions.
-
(1996)
J. Phys. Chem.
, vol.100
, pp. 2819
-
-
Langhoff, S.R.1
-
143
-
-
0039777528
-
Conjugated Radicals
-
R. Zahradnik and P. Carsky, J. Phys. Chem., 74, 1235, 1240, 1249 (3 parts) (1970). Conjugated Radicals.
-
(1970)
J. Phys. Chem.
, vol.74
, Issue.3 PARTS
, pp. 1235
-
-
Zahradnik, R.1
Carsky, P.2
-
144
-
-
84941839453
-
Electronic Absorption Spectra of Planar, Conjugated Biradicals in the Lowest Triplet State
-
For a special version for triplet-triplet excitations, see: M. Gisin and J. Wirz, Helv. Chim. Acta, 66, 1556 (1983). Electronic Absorption Spectra of Planar, Conjugated Biradicals in the Lowest Triplet State.
-
(1983)
Helv. Chim. Acta
, vol.66
, pp. 1556
-
-
Gisin, M.1
Wirz, J.2
-
145
-
-
0001406974
-
Use of the CNDO Method in Spectroscopy. XIV. Electronic Spectra of Free Radicals and Radical Ions
-
H. M. Chang, H. H. Jaffé, and C. A. Masmanides, J. Phys. Chem., 79, 1118 (1975). Use of the CNDO Method in Spectroscopy. XIV. Electronic Spectra of Free Radicals and Radical Ions.
-
(1975)
J. Phys. Chem.
, vol.79
, pp. 1118
-
-
Chang, H.M.1
Jaffé, H.H.2
Masmanides, C.A.3
-
146
-
-
22744459657
-
An Intermediate Neglect of Differential Overlap Technique for Spectroscopy: Pyrrole and the Azines
-
M. C. Zerner and J. E. Ridley, Theor. Chim. Acta, 32, 111 (1983). An Intermediate Neglect of Differential Overlap Technique for Spectroscopy: Pyrrole and the Azines.
-
(1983)
Theor. Chim. Acta
, vol.32
, pp. 111
-
-
Zerner, M.C.1
Ridley, J.E.2
-
147
-
-
0000019492
-
A Generalized Restricted Open-shell Fock Operator
-
For the open-shell version of INDO/S, see: W. D. Edwards and M. C. Zerner, Theor. Chim. Acta, 72, 347 (1987). A Generalized Restricted Open-Shell Fock Operator.
-
(1987)
Theor. Chim. Acta
, vol.72
, pp. 347
-
-
Edwards, W.D.1
Zerner, M.C.2
-
148
-
-
0012338337
-
Self-consistent Molecular Orbital Methods. X. Molecular Orbital Studies of Excited States with Minimal and Extended Basis Sets
-
J. E. Del Bene, R. Ditchfield, and J. A. Pople, J. Chem. Phys., 55, 2236 (1971). Self-Consistent Molecular Orbital Methods. X. Molecular Orbital Studies of Excited States with Minimal and Extended Basis Sets.
-
(1971)
J. Chem. Phys.
, vol.55
, pp. 2236
-
-
Del Bene, J.E.1
Ditchfield, R.2
Pople, J.A.3
-
149
-
-
0000703066
-
Toward a Systematic Molecular Orbital Theory for Excited States
-
J. B. Foresman, M. Head-Gordon, J. A. Pople, and M. J. Frisch, J. Chem. Phys., 96, 135 (1992). Toward a Systematic Molecular Orbital Theory for Excited States.
-
(1992)
J. Chem. Phys.
, vol.96
, pp. 135
-
-
Foresman, J.B.1
Head-Gordon, M.2
Pople, J.A.3
Frisch, M.J.4
-
150
-
-
84981644455
-
Configuration Interaction with Single Substitutions for Excited States of Open-shell Molecules
-
D. Maurice and M. Head-Gordon, Int. J. Quantum Chem., Quantum Chem. Symp., 29, 361 (1995). Configuration Interaction with Single Substitutions for Excited States of Open-Shell Molecules.
-
(1995)
Int. J. Quantum Chem., Quantum Chem. Symp.
, vol.29
, pp. 361
-
-
Maurice, D.1
Head-Gordon, M.2
-
151
-
-
0030123830
-
The Nature of Electronic Transitions in Radicals: An Extended Single Excitation Configuration Interaction Method
-
D. Maurice and M. Head-Gordon, J. Phys. Chem., 100, 6131 (1996). The Nature of Electronic Transitions in Radicals: An Extended Single Excitation Configuration Interaction Method.
-
(1996)
J. Phys. Chem.
, vol.100
, pp. 6131
-
-
Maurice, D.1
Head-Gordon, M.2
-
152
-
-
0000252370
-
Theoretical Studies of the Electronic Spectra of Organic Molecules
-
S. R. Langhoff, Ed., Kluwer, Dordrecht
-
B. O. Roos, M. P. Fülscher, P.-Å. Malmqvist, M. Merchan, and L. Serrano-Andrés, in Quantum Mechanical Electronic Structure Calculations with Chemical Accuracy, S. R. Langhoff, Ed., Kluwer, Dordrecht, 1995, pp. 357-438. Theoretical Studies of the Electronic Spectra of Organic Molecules.
-
(1995)
Quantum Mechanical Electronic Structure Calculations with Chemical Accuracy
, pp. 357-438
-
-
Roos, B.O.1
Fülscher, M.P.2
Malmqvist, P.-Å.3
Merchan, M.4
Serrano-Andrés, L.5
-
153
-
-
49149090180
-
Multiconfigurational Perturbation Theory: Applications in Electronic Spectroscopy
-
B. O. Roos, K. Andersson, M. P. Fülscher, P.-Å. Malmqvist, L. Serrano-Andrés, K. Pierloot, and M. Merchan, Adv. Chem. Phys., 93, 219 (1996). Multiconfigurational Perturbation Theory: Applications in Electronic Spectroscopy.
-
(1996)
Adv. Chem. Phys.
, vol.93
, pp. 219
-
-
Roos, B.O.1
Andersson, K.2
Fülscher, M.P.3
Malmqvist, P.-Å.4
Serrano-Andrés, L.5
Pierloot, K.6
Merchan, M.7
-
154
-
-
0000389636
-
Excited States in Polyene Radical Cations. An Ab Initio Theoretical Study
-
M. P. Fülscher, S. Matzinger, and T. Bally, Chem. Phys. Lett., 236, 167 (1995). Excited States in Polyene Radical Cations. An Ab Initio Theoretical Study.
-
(1995)
Chem. Phys. Lett.
, vol.236
, pp. 167
-
-
Fülscher, M.P.1
Matzinger, S.2
Bally, T.3
-
155
-
-
0030887949
-
X-ray-induced Transformation of o-Vinylbenzaldehyde and 2-Methylbenzocyclobutenone to an o-Quinoid Ketene and Its Radical Cation
-
K. Huben, Z. Zhu, T. Bally, and J. Gebicki, J. Am. Chem. Soc., 119, 2825 (1997). X-Ray-Induced Transformation of o-Vinylbenzaldehyde and 2-Methylbenzocyclobutenone to an o-Quinoid Ketene and Its Radical Cation.
-
(1997)
J. Am. Chem. Soc.
, vol.119
, pp. 2825
-
-
Huben, K.1
Zhu, Z.2
Bally, T.3
Gebicki, J.4
-
156
-
-
0002622742
-
Generation and Identification of 1,4-Perinaphthadiyl Radical Cation - First Observation of the Electronic Absorption Spectrum of an Ionized Diradical
-
Z. Zhu, T. Bally, J. Wirz, and M. Fülscher, J. Chem. Soc. Perkin Trans. 2, 1083 (1998). Generation and Identification of 1,4-Perinaphthadiyl Radical Cation - First Observation of the Electronic Absorption Spectrum of an Ionized Diradical.
-
(1998)
J. Chem. Soc. Perkin Trans. 2
, pp. 1083
-
-
Zhu, Z.1
Bally, T.2
Wirz, J.3
Fülscher, M.4
-
157
-
-
0042340909
-
The Electronic Structure of Phenylcarbene and Its Radical Cation Compared to That of the Isoelectronic Benzyl Analogs
-
S. Matzinger and T. Bally, work in progress, 1999. The Electronic Structure of Phenylcarbene and Its Radical Cation Compared to That of the Isoelectronic Benzyl Analogs.
-
(1999)
Work in Progress
-
-
Matzinger, S.1
Bally, T.2
-
158
-
-
0001523580
-
Applications of Level Shift Corrected Perturbation Theory in Electronic Spectroscopy
-
B. O. Roos, K. Andersson, M. P. Fülscher, L. Serrano-Andrés, K. Pierloot, M. Merchan, and V. Molina, J. Mol. Struct. (THEOCHEM), 388, 257 (1996). Applications of Level Shift Corrected Perturbation Theory in Electronic Spectroscopy.
-
(1996)
J. Mol. Struct. (THEOCHEM)
, vol.388
, pp. 257
-
-
Roos, B.O.1
Andersson, K.2
Fülscher, M.P.3
Serrano-Andrés, L.4
Pierloot, K.5
Merchan, M.6
Molina, V.7
-
159
-
-
36448999950
-
The Equation-of-motion Coupled-cluster Method. a Systematic Biorthogonal Approach to Molecular Excitation Energies, Transition Probabilities and Excited State Properties
-
J. F. Stanton and R. J. Bartlett, J. Chem. Phys., 98, 7029 (1993). The Equation-of-Motion Coupled-Cluster Method. A Systematic Biorthogonal Approach to Molecular Excitation Energies, Transition Probabilities and Excited State Properties.
-
(1993)
J. Chem. Phys.
, vol.98
, pp. 7029
-
-
Stanton, J.F.1
Bartlett, R.J.2
-
160
-
-
26144450008
-
The Equation-of-motion Coupled-cluster Method: Applications to Open- and Closed-shell Reference States
-
D. C. Comeau and R. J. Bartlett, Chem. Phys. Lett., 207, 414 (1993). The Equation-of-Motion Coupled-Cluster Method: Applications to Open- and Closed-Shell Reference States.
-
(1993)
Chem. Phys. Lett.
, vol.207
, pp. 414
-
-
Comeau, D.C.1
Bartlett, R.J.2
-
161
-
-
0009512888
-
Similarity-transformed Equation-of-motion Coupled-cluster Theory: Details, Examples, and Comparisons
-
M. Nooijen and R. J. Bartlett, J. Chem. Phys., 107, 6812 (1997). Similarity-Transformed Equation-of-Motion Coupled-Cluster Theory: Details, Examples, and Comparisons.
-
(1997)
J. Chem. Phys.
, vol.107
, pp. 6812
-
-
Nooijen, M.1
Bartlett, R.J.2
-
162
-
-
0000197688
-
Similarity Transformed Equation-of-motion Coupled-cluster Study of Ionized, Electron Attached, and Excited States of Free Base Porphine
-
M. Nooijen and R. J. Bartlett, J. Chem. Phys., 106, 6441 (1997). Similarity Transformed Equation-of-Motion Coupled-Cluster Study of Ionized, Electron Attached, and Excited States of Free Base Porphine.
-
(1997)
J. Chem. Phys.
, vol.106
, pp. 6441
-
-
Nooijen, M.1
Bartlett, R.J.2
-
163
-
-
0012753616
-
A Comparison of Single-reference Methods for Characterizing Stationary Points of Excited State Potential Energy Surfaces
-
J. F. Stanton, J. Gauss, N. Ishihawa, and M. Head-Gordon, J. Chem. Phys., 103, 4160 (1995). A Comparison of Single-Reference Methods for Characterizing Stationary Points of Excited State Potential Energy Surfaces.
-
(1995)
J. Chem. Phys.
, vol.103
, pp. 4160
-
-
Stanton, J.F.1
Gauss, J.2
Ishihawa, N.3
Head-Gordon, M.4
-
164
-
-
0030606746
-
Density Functional Calculations with Configuration Interaction for Excited States of Molecules
-
S. Grimme, Chem. Phys. Lett., 259, 128 (1996). Density Functional Calculations with Configuration Interaction for Excited States of Molecules.
-
(1996)
Chem. Phys. Lett.
, vol.259
, pp. 128
-
-
Grimme, S.1
-
166
-
-
0000276418
-
Structure, Magnetic Properties, and Reactivities of Open-Shell Species from Density Functional and Self-consistent Hybrid Methods
-
D. P. Chong, Ed., World Scientific, Singapore
-
V. Barone, in Recent Advances in Density Functional Methods, D. P. Chong, Ed., World Scientific, Singapore, 1995, pp. 287-334. Structure, Magnetic Properties, and Reactivities of Open-Shell Species from Density Functional and Self-Consistent Hybrid Methods.
-
(1995)
Recent Advances in Density Functional Methods
, pp. 287-334
-
-
Barone, V.1
-
167
-
-
37049087876
-
Use of Semiempirical AM1 Calculations for Predictions of Proton Electron Spin Resonance Spectra
-
S. F. Nelsen, J. Chem. Soc., Perkin Trans. 2, 1005 (1988). Use of Semiempirical AM1 Calculations for Predictions of Proton Electron Spin Resonance Spectra.
-
(1988)
J. Chem. Soc., Perkin Trans. 2
, pp. 1005
-
-
Nelsen, S.F.1
-
168
-
-
36549099098
-
Ab-Initio Configuration Interaction Calculations of the Hyperfine Structure in Small Radicals
-
D. Feller and E. R. Davidson, J. Chem. Phys., 80, 1006 (1983). Ab-Initio Configuration Interaction Calculations of the Hyperfine Structure in Small Radicals.
-
(1983)
J. Chem. Phys.
, vol.80
, pp. 1006
-
-
Feller, D.1
Davidson, E.R.2
-
169
-
-
0346650698
-
Calculation of Hyperfine Splitting Constants with Slater-type Cusp Bases by the Symmetry-adapted Cluster-configuration Interaction Method
-
T. Momose, H. Nakatsuji, and T. Shida, J. Chem. Phys., 91, 6205 (1988). Calculation of Hyperfine Splitting Constants with Slater-Type Cusp Bases by the Symmetry-Adapted Cluster-Configuration Interaction Method.
-
(1988)
J. Chem. Phys.
, vol.91
, pp. 6205
-
-
Momose, T.1
Nakatsuji, H.2
Shida, T.3
-
171
-
-
0000281434
-
Hyperfine Coupling Constants of Organic Radicals
-
S. A. Perera, L. M. Salemi, and R. J. Bartlett, J. Chem. Phys., 106, 4061 (1997). Hyperfine Coupling Constants of Organic Radicals.
-
(1997)
J. Chem. Phys.
, vol.106
, pp. 4061
-
-
Perera, S.A.1
Salemi, L.M.2
Bartlett, R.J.3
-
172
-
-
0031075818
-
Assessment of Procedures for Calculating Radical Hyperfine Structures
-
J. W. Gauld, L. A. Eriksson, and L. Radom, J. Phys. Chem. A, 101, 1352 (1997). Assessment of Procedures for Calculating Radical Hyperfine Structures.
-
(1997)
J. Phys. Chem. A
, vol.101
, pp. 1352
-
-
Gauld, J.W.1
Eriksson, L.A.2
Radom, L.3
-
173
-
-
0003120398
-
Magnetic Hyperfine Coupling Constants in Free Radicals
-
S. R. Langhoff, Ed., Kluwer, Dordrecht
-
D. Chipman, in Quantum Mechanical Electronic Structure Calculations with Chemical Accuracy, S. R. Langhoff, Ed., Kluwer, Dordrecht, 1995, pp. 109-138. Magnetic Hyperfine Coupling Constants in Free Radicals.
-
(1995)
Quantum Mechanical Electronic Structure Calculations with Chemical Accuracy
, pp. 109-138
-
-
Chipman, D.1
-
174
-
-
5844307797
-
Density Functional Theory: An Effective Theoretical Tool for the Study of a Radicals
-
V. Barone, L. Adamo, and N. Russo, Int. J. Quantum Chem., 52, 963 (1994). Density Functional Theory: An Effective Theoretical Tool for the Study of a Radicals.
-
(1994)
Int. J. Quantum Chem.
, vol.52
, pp. 963
-
-
Barone, V.1
Adamo, L.2
Russo, N.3
-
175
-
-
0030603949
-
14N Isotropic and Anisotropic Hyperfine Interactions for the 3-Methyl Indole Cation and Neutral Radicals Using Hybrid Density Functional Methods: Models for in Vivo Tryptophan-based Reactions
-
14N Isotropic and Anisotropic Hyperfine Interactions for the 3-Methyl Indole Cation and Neutral Radicals Using Hybrid Density Functional Methods: Models for In Vivo Tryptophan-Based Reactions.
-
(1996)
Chem. Phys. Lett.
, vol.260
, pp. 492
-
-
O'Malley, P.J.1
Ellson, D.A.2
-
176
-
-
0031208297
-
A Hybrid Density Functional Study of the p-Benzosemiquinone Anion Radical: The Influence of Hydrogen Bonding on Geometry and Hyperfine Couplings
-
P. J. O'Malley, J. Phys. Chem. A, 101, 6334 (1997). A Hybrid Density Functional Study of the p-Benzosemiquinone Anion Radical: The Influence of Hydrogen Bonding on Geometry and Hyperfine Couplings.
-
(1997)
J. Phys. Chem. A
, vol.101
, pp. 6334
-
-
O'Malley, P.J.1
-
177
-
-
0031358686
-
Effect of Hydrogen Bonding on the Spin Density Distribution and Hyperfine Couplings of the p-Benzosemiquinone Anion Radical in Alcohol Solvents: A Hybrid Density Functional Study
-
P. J. O'Malley, J. Phys. Chem. A, 101, 9813 (1997). Effect of Hydrogen Bonding on the Spin Density Distribution and Hyperfine Couplings of the p-Benzosemiquinone Anion Radical in Alcohol Solvents: A Hybrid Density Functional Study.
-
(1997)
J. Phys. Chem. A
, vol.101
, pp. 9813
-
-
O'Malley, P.J.1
-
178
-
-
0031555717
-
Trimethyl-p-Benzoquinone Provides Excellent Structural, Spectroscopic, and Thermochemical Models for Plastoquinone-1 and Its Radical Anion
-
K. E. Wise, A. K. Grafton, and R. A. Wheeler, J. Phys. Chem. A, 101, 1160 (1997). Trimethyl-p-Benzoquinone Provides Excellent Structural, Spectroscopic, and Thermochemical Models for Plastoquinone-1 and Its Radical Anion.
-
(1997)
J. Phys. Chem. A
, vol.101
, pp. 1160
-
-
Wise, K.E.1
Grafton, A.K.2
Wheeler, R.A.3
-
179
-
-
0001644326
-
Calculations of Isotropic Hyperfine Coupling Constants of Organic Radicals. An Evaluation of Semiempirical, Hartree-Fock, and Density Functional Methods
-
R. Batra, B. Giese, M. Spichty, G. Gescheidt, and K. N. Houk, J. Phys. Chem., 100, 18371 (1996). Calculations of Isotropic Hyperfine Coupling Constants of Organic Radicals. An Evaluation of Semiempirical, Hartree-Fock, and Density Functional Methods.
-
(1996)
J. Phys. Chem.
, vol.100
, pp. 18371
-
-
Batra, R.1
Giese, B.2
Spichty, M.3
Gescheidt, G.4
Houk, K.N.5
-
180
-
-
0000028487
-
An Assessment of Theoretical Procedures for the Calculation of Reliable Free Radical Thermochemistry: A Recommended Procedure
-
P. M. Mayer, C. J. Parkinson, D. M. Smith, and L. Radom, J. Chem. Phys., 108, 604 (1998). An Assessment of Theoretical Procedures for the Calculation of Reliable Free Radical Thermochemistry: A Recommended Procedure.
-
(1998)
J. Chem. Phys.
, vol.108
, pp. 604
-
-
Mayer, P.M.1
Parkinson, C.J.2
Smith, D.M.3
Radom, L.4
-
181
-
-
0032494434
-
Ring Opening of the Cyclopropylcarbinyl Radical and Its N- and O-substituted Analogues: A Theoretical Examination of Very Fast Unimolecular Reactions
-
D. M. Smith, A. Nicolaides, B. T. Golding, and L. Radom, J. Am. Chem. Soc., 120, 10223 (1998). Ring Opening of the Cyclopropylcarbinyl Radical and Its N- and O-Substituted Analogues: A Theoretical Examination of Very Fast Unimolecular Reactions.
-
(1998)
J. Am. Chem. Soc.
, vol.120
, pp. 10223
-
-
Smith, D.M.1
Nicolaides, A.2
Golding, B.T.3
Radom, L.4
-
182
-
-
22244474611
-
Assessment of Gaussian-2 and Density Functional Theories for the Computation of Ionization Potentials and Electron Affinities
-
L. A. Curtiss, P. C. Redfern, K. Raghavachari, and J. A. Pople, J. Chem. Phys., 109, 42 (1998). Assessment of Gaussian-2 and Density Functional Theories for the Computation of Ionization Potentials and Electron Affinities.
-
(1998)
J. Chem. Phys.
, vol.109
, pp. 42
-
-
Curtiss, L.A.1
Redfern, P.C.2
Raghavachari, K.3
Pople, J.A.4
-
183
-
-
0032490113
-
Monocyclic Enediynes: Relationships between Ring Sizes, Alkyne Carbon Distances, Cyclization Barriers, and Hydrogen Abstraction Reactions. Singlet-triplet Separations of Methyl-substituted p-Benzynes
-
P. R. Schreiner, J. Am. Chem. Soc., 120, 4184 (1998). Monocyclic Enediynes: Relationships between Ring Sizes, Alkyne Carbon Distances, Cyclization Barriers, and Hydrogen Abstraction Reactions. Singlet-Triplet Separations of Methyl-Substituted p-Benzynes.
-
(1998)
J. Am. Chem. Soc.
, vol.120
, pp. 4184
-
-
Schreiner, P.R.1
-
184
-
-
0032498009
-
A Simple Scaling for Combining Multiconfigurational Wavefunctions with Density Functionals
-
For a recent effort, see: N. O. J. Malcolm and J. J. W. McDouall, Chem. Phys. Lett., 282, 121 (1998). A Simple Scaling for Combining Multiconfigurational Wavefunctions with Density Functionals.
-
(1998)
Chem. Phys. Lett.
, vol.282
, pp. 121
-
-
Malcolm, N.O.J.1
McDouall, J.J.W.2
-
185
-
-
0032577089
-
Density Functional Theory for Open-shell Singlet Biradicals
-
J. Gräfenstein, E. Kraka, and D. Cremer, Chem. Phys. Lett., 288, 593 (1998). Density Functional Theory for Open-Shell Singlet Biradicals.
-
(1998)
Chem. Phys. Lett.
, vol.288
, pp. 593
-
-
Gräfenstein, J.1
Kraka, E.2
Cremer, D.3
-
186
-
-
0000168991
-
Spin-Restricted Open-Shell Self-consistent-field Theory
-
E. R. Davidson, Chem. Phys. Lett., 21, 565 (1973). Spin-Restricted Open-Shell Self-Consistent-Field Theory.
-
(1973)
Chem. Phys. Lett.
, vol.21
, pp. 565
-
-
Davidson, E.R.1
-
187
-
-
0001518498
-
2 Radical Cation. DFT Versus Post-Hartree-Fock Methods
-
M. Sodupe, J. Bertran, L. Rodríguez-Santiago, and E. J. Baerends,
-
(1999)
J. Phys. Chem. A
, vol.103
, pp. 166
-
-
Sodupe, M.1
Bertran, J.2
Rodríguez-Santiago, L.3
Baerends, E.J.4
-
188
-
-
0000456616
-
A Systematic Failing of Current Density Functionals: Overestimation of Two-center Three-electron Bonding Energies
-
B. Braida, P. C. Hiberty, and A. Savin, J. Phys. Chem. A, 102, 7872 (1998). A Systematic Failing of Current Density Functionals: Overestimation of Two-Center Three-Electron Bonding Energies.
-
(1998)
J. Phys. Chem. A
, vol.102
, pp. 7872
-
-
Braida, B.1
Hiberty, P.C.2
Savin, A.3
-
189
-
-
0000062437
-
Symmetry Breaking and Ionization from Symmetry Equivalent Inner Shells and Lone Pairs in Xα Theory
-
L. Noodleman, D. Post, and E. J. Baerends, Chem. Phys., 64, 159 (1982). Symmetry Breaking and Ionization from Symmetry Equivalent Inner Shells and Lone Pairs in Xα Theory.
-
(1982)
Chem. Phys.
, vol.64
, pp. 159
-
-
Noodleman, L.1
Post, D.2
Baerends, E.J.3
-
190
-
-
0001157659
-
Time-dependent Density Functional Response Theory for Molecules. (This chapter also gives a thorough historical overview of the development of time-dependent DFT.)
-
D. P. Chong, Ed., Singapore World Scientific, Singapore
-
M. E. Casida, in Recent Advances in Density Functional Methods, Part I, D. P. Chong, Ed., Singapore World Scientific, Singapore, 1995, pp. 155-192. Time-Dependent Density Functional Response Theory for Molecules. (This chapter also gives a thorough historical overview of the development of time-dependent DFT.)
-
(1995)
Recent Advances in Density Functional Methods, Part I
, pp. 155-192
-
-
Casida, M.E.1
-
191
-
-
0000287603
-
Molecular Excitation Energies to High-lying Bound States from Time-dependent Density-functional Response Theory: Characterization and Correction of the Time-dependent Local Density Approximation Ionization Threshold
-
M. E. Casida, C. Jamorski, K. C. Casida, and D. Salahub, J. Chem. Phys., 108, 4439 (1998). Molecular Excitation Energies to High-Lying Bound States from Time-Dependent Density-Functional Response Theory: Characterization and Correction of the Time-Dependent Local Density Approximation Ionization Threshold.
-
(1998)
J. Chem. Phys.
, vol.108
, pp. 4439
-
-
Casida, M.E.1
Jamorski, C.2
Casida, K.C.3
Salahub, D.4
|