-
1
-
-
0005659931
-
An Interpretation of Bond Lengths and a Classication of Bonds
-
Sanderson, R. T. An Interpretation of Bond Lengths and a Classication of Bonds Science 1951, 114, 670-672
-
(1951)
Science
, vol.114
, pp. 670-672
-
-
Sanderson, R.T.1
-
3
-
-
0007328673
-
The Nature of the Chemical Bond. IV. The Energy of Single Bonds and the Relative Electronegativity of Atoms
-
Pauling, L. The Nature of the Chemical Bond. IV. The Energy of Single Bonds and the Relative Electronegativity of Atoms J. Am. Chem. Soc. 1932, 54, 3570-3582
-
(1932)
J. Am. Chem. Soc.
, vol.54
, pp. 3570-3582
-
-
Pauling, L.1
-
4
-
-
0343626600
-
New Electroaffinity Scale; Together with Data on Valence States and on Valence Ionization Potentials and Electron Affinities
-
Mulliken, R. S. A New Electroaffinity Scale; Together with Data on Valence States and on Valence Ionization Potentials and Electron Affinities J. Chem. Phys. 1934, 2, 782-793
-
(1934)
J. Chem. Phys.
, vol.2
, pp. 782-793
-
-
Mulliken, R.S.A.1
-
5
-
-
1642341283
-
The Concept of Electronegativity
-
Pritchard, H. O.; Skinner, H. A. The Concept Of Electronegativity Chem. Rev. 1955, 55, 745-786
-
(1955)
Chem. Rev.
, vol.55
, pp. 745-786
-
-
Pritchard, H.O.1
Skinner, H.A.2
-
6
-
-
0347291894
-
Absolute Hardness: Companion Parameter to Absolute Electronegativity
-
Parr, R. G.; Pearson, R. G. Absolute Hardness: Companion Parameter to Absolute Electronegativity J. Am. Chem. Soc. 1983, 105, 7512-7516
-
(1983)
J. Am. Chem. Soc.
, vol.105
, pp. 7512-7516
-
-
Parr, R.G.1
Pearson, R.G.2
-
7
-
-
68249096948
-
Nonmetallic Electronegativity Equalization and Point-Dipole Interaction Model Including Exchange Interactions for Molecular Dipole Moments and Polarizabilities
-
Smalø, H. S.; Åstrand, P.-O.; Jensen, L. Nonmetallic Electronegativity Equalization and Point-Dipole Interaction Model Including Exchange Interactions for Molecular Dipole Moments and Polarizabilities J. Chem. Phys. 2009, 131, 044101
-
(2009)
J. Chem. Phys.
, vol.131
, pp. 044101
-
-
Smalø, H.S.1
Åstrand, P.-O.2
Jensen, L.3
-
8
-
-
0342876686
-
Electronegativity-Equalization Method for the Calculation of Atomic Charges in Molecules
-
Mortier, W. J.; Ghosh, S. K.; Shankar, S. Electronegativity-Equalization Method for the Calculation of Atomic Charges in Molecules J. Am. Chem. Soc. 1986, 108, 4315-4320
-
(1986)
J. Am. Chem. Soc.
, vol.108
, pp. 4315-4320
-
-
Mortier, W.J.1
Ghosh, S.K.2
Shankar, S.3
-
9
-
-
33748481964
-
Charge Equilibration for Molecular Dynamics Simulations
-
Rappé, A. K.; Goddard, W. A. Charge Equilibration for Molecular Dynamics Simulations J. Phys. Chem. 1991, 95, 3358-3363
-
(1991)
J. Phys. Chem.
, vol.95
, pp. 3358-3363
-
-
Rappé, A.K.1
Goddard, W.A.2
-
10
-
-
0000898994
-
Charge-Transfer Molecular Dynamics
-
Alavi, A.; Alvarez, L. J.; Elliott, S. R.; McDonald, I. R. Charge-Transfer Molecular Dynamics Philos. Mag. B 1992, 65, 489-500
-
(1992)
Philos. Mag. B
, vol.65
, pp. 489-500
-
-
Alavi, A.1
Alvarez, L.J.2
Elliott, S.R.3
McDonald, I.R.4
-
11
-
-
36448999850
-
Dynamical Fluctuating Charge Force Fields: Application to Liquid Water
-
Rick, S. W.; Stuart, S. J.; Berne, B. J. Dynamical Fluctuating Charge Force Fields: Application to Liquid Water J. Chem. Phys. 1994, 101, 6141-6156
-
(1994)
J. Chem. Phys.
, vol.101
, pp. 6141-6156
-
-
Rick, S.W.1
Stuart, S.J.2
Berne, B.J.3
-
12
-
-
35949006578
-
Electrostatic Potentials for Metal-Oxide Surfaces and Interfaces
-
Streitz, F. H.; Mintmire, J. W. Electrostatic Potentials for Metal-Oxide Surfaces and Interfaces Phys. Rev. B 1994, 50, 11996-12003
-
(1994)
Phys. Rev. B
, vol.50
, pp. 11996-12003
-
-
Streitz, F.H.1
Mintmire, J.W.2
-
13
-
-
11944254490
-
Force Fields for Silicas and Aluminophosphates Based on Ab Initio Calculations
-
van Beest, B. W. H.; Kramer, G. J.; van Santen, R. A. Force Fields for Silicas and Aluminophosphates Based on Ab Initio Calculations Phys. Rev. Lett. 1990, 64, 1955-1958
-
(1990)
Phys. Rev. Lett.
, vol.64
, pp. 1955-1958
-
-
Van Beest, B.W.H.1
Kramer, G.J.2
Van Santen, R.A.3
-
14
-
-
0037439712
-
Molecular Dynamics Study of Cristobalite Silica Using a Charge Transfer Three-Body Potential: Phase Transformation and Structural Disorder
-
Huang, L.; Kieffer, J. Molecular Dynamics Study of Cristobalite Silica Using a Charge Transfer Three-Body Potential: Phase Transformation and Structural Disorder J. Chem. Phys. 2003, 118, 1487-1498
-
(2003)
J. Chem. Phys.
, vol.118
, pp. 1487-1498
-
-
Huang, L.1
Kieffer, J.2
-
15
-
-
0035909763
-
ReaxFF: A Reactive Force Field for Hydrocarbons
-
van Duin, A. C. T.; Dasgupta, S.; Lorant, F.; Goddard, W. A. ReaxFF: A Reactive Force Field for Hydrocarbons J. Phys. Chem. A 2001, 105, 9396-9409
-
(2001)
J. Phys. Chem. A
, vol.105
, pp. 9396-9409
-
-
Van Duin, A.C.T.1
Dasgupta, S.2
Lorant, F.3
Goddard, W.A.4
-
16
-
-
33748576966
-
A generalization of the charge equilibration method for nonmetallic materials
-
Nistor, R. A.; Polihronov, J. G.; Müser, M. H.; Mosey, N. J. A generalization of the charge equilibration method for nonmetallic materials J. Chem. Phys. 2006, 125, 094108
-
(2006)
J. Chem. Phys.
, vol.125
, pp. 094108
-
-
Nistor, R.A.1
Polihronov, J.G.2
Müser, M.H.3
Mosey, N.J.4
-
17
-
-
37149036509
-
Split Charge Equilibration Method with Correct Dissociation Limits
-
Mathieu, D. Split Charge Equilibration Method with Correct Dissociation Limits J. Chem. Phys. 2007, 127, 224103
-
(2007)
J. Chem. Phys.
, vol.127
, pp. 224103
-
-
Mathieu, D.1
-
18
-
-
34047244217
-
QTPIE: Charge transfer with polarization current equalization. A fluctuating charge model with correct asymptotics
-
DOI 10.1016/j.cplett.2007.02.065, PII S0009261407002618
-
Chen, J.; Martínez, T. J. QTPIE: Charge Transfer with Polarization Current Equalization. A Fluctuating Charge Model with Correct Asymptotics Chem. Phys. Lett. 2007, 438, 315-320 (Pubitemid 46551033)
-
(2007)
Chemical Physics Letters
, vol.438
, Issue.4-6
, pp. 315-320
-
-
Chen, J.1
Martinez, T.J.2
-
20
-
-
73649149383
-
Merging Bond-Order Potentials with Charge Equilibration
-
Mikulski, P. T.; Knippenberg, M. T.; Harrison, J. A. Merging Bond-Order Potentials with Charge Equilibration J. Chem. Phys. 2009, 131, 241105
-
(2009)
J. Chem. Phys.
, vol.131
, pp. 241105
-
-
Mikulski, P.T.1
Knippenberg, M.T.2
Harrison, J.A.3
-
21
-
-
40549132895
-
A Local Chemical Potential Approach within the Variable Charge Method Formalism
-
Elsener, A.; Politano, O.; Derlet, P. M.; Swygenhoven, H. V. A Local Chemical Potential Approach within the Variable Charge Method Formalism Model. Simul. Mat. Sci. Eng. 2008, 16, 025006
-
(2008)
Model. Simul. Mat. Sci. Eng.
, vol.16
, pp. 025006
-
-
Elsener, A.1
Politano, O.2
Derlet, P.M.3
Swygenhoven, H.V.4
-
22
-
-
68249107543
-
The Electronegativity Equalization Method and the Split Charge Equilibration Applied to Organic Systems: Parametrization, Validation, and Comparison
-
Verstraelen, T.; Speybroeck, V. V.; Waroquier, M. The Electronegativity Equalization Method and the Split Charge Equilibration Applied to Organic Systems: Parametrization, Validation, and Comparison J. Chem. Phys. 2009, 131, 044127
-
(2009)
J. Chem. Phys.
, vol.131
, pp. 044127
-
-
Verstraelen, T.1
Speybroeck, V.V.2
Waroquier, M.3
-
23
-
-
0001132752
-
Density-Functional Theory for Fractional Particle Number: Derivative Discontinuities of the Energy
-
Perdew, J. P.; Parr, R. G.; Levy, M.; Balduz, J. L. Density-Functional Theory for Fractional Particle Number: Derivative Discontinuities of the Energy Phys. Rev. Lett. 1982, 49, 1691-1694
-
(1982)
Phys. Rev. Lett.
, vol.49
, pp. 1691-1694
-
-
Perdew, J.P.1
Parr, R.G.2
Levy, M.3
Balduz, J.L.4
-
24
-
-
2342567062
-
An Empirical Charge Transfer Potential with Correct Dissociation Limits
-
Valone, S. M.; Atlas, S. R. An Empirical Charge Transfer Potential with Correct Dissociation Limits J. Chem. Phys. 2004, 120, 7262-7273
-
(2004)
J. Chem. Phys.
, vol.120
, pp. 7262-7273
-
-
Valone, S.M.1
Atlas, S.R.2
-
25
-
-
2342507858
-
New Approach to Reactive Potentials with Fluctuating Charges: Quadratic Valence-Bond Model
-
Morales, J.; Martínez, T. J. A New Approach to Reactive Potentials with Fluctuating Charges: Quadratic Valence-Bond Model J. Phys. Chem. A 2004, 108, 3076-3084
-
(2004)
J. Phys. Chem. A
, vol.108
, pp. 3076-3084
-
-
Morales, J.1
Martínez, T.J.A.2
-
26
-
-
33845635576
-
Energy Dependence on Fractional Charge for Strongly Interacting Subsystems
-
Valone, S. M.; Atlas, S. R. Energy Dependence on Fractional Charge for Strongly Interacting Subsystems Phys. Rev. Lett. 2006, 97, 256402
-
(2006)
Phys. Rev. Lett.
, vol.97
, pp. 256402
-
-
Valone, S.M.1
Atlas, S.R.2
-
27
-
-
24544463188
-
Exact Differential Equation for the Density and Ionization Energy of a Many-Particle System
-
Levy, M.; Perdew, J. P.; Sahni, V. Exact Differential Equation for the Density and Ionization Energy of a Many-Particle System Phys. Rev. A 1984, 30, 2745-2748
-
(1984)
Phys. Rev. A
, vol.30
, pp. 2745-2748
-
-
Levy, M.1
Perdew, J.P.2
Sahni, V.3
-
28
-
-
10644250257
-
Inhomogeneous Electron Gas
-
Hohenberg, P.; Kohn, W. Inhomogeneous Electron Gas Phys. Rev. 1964, 136, B864.B871
-
(1964)
Phys. Rev.
, vol.136
-
-
Hohenberg, P.1
Kohn, W.2
-
29
-
-
0018605084
-
Universal variational functionals of electron densities, first-order density matrices, and natural spin-orbitals and solution of the v-representability problem
-
DOI 10.1073/pnas.76.12.6062
-
Levy, M. Universal Variational Functionals of Electron Densities, First-order Density Matrices, and Natural Spin-Orbitals and Solution of the V-representability Problem Nat. Acad. Sci. Proc. U.S.A. 1979, 76, 6062-6065 (Pubitemid 10165355)
-
(1979)
Proceedings of the National Academy of Sciences of the United States of America
, vol.76
, Issue.12
, pp. 6062-6065
-
-
Levy, M.1
-
30
-
-
18844363698
-
What is an atom in a molecule?
-
DOI 10.1021/jp0404596
-
Parr, R. G.; Ayers, P. W.; Nalewajski, R. F. What Is an Atom in a Molecule? J. Phys. Chem. A 2005, 109, 3957-3959 (Pubitemid 40680408)
-
(2005)
Journal of Physical Chemistry A
, vol.109
, Issue.17
, pp. 3957-3959
-
-
Parr, R.G.1
Ayers, P.W.2
Nalewajski, R.F.3
-
31
-
-
1542779956
-
Self-consistent-charge density-functional tight-binding method for simulations of complex materials properties
-
Elstner, M.; Porezag, D.; Jungnickel, G.; Elsner, J.; Haugk, M.; Frauenheim, T.; Suhai, S.; Seifert, G. Self-Consistent-Charge Density-Functional Tight-Binding Method for Simulations of Complex Materials Properties Phys. Rev. B 1998, 58, 7260-7268 (Pubitemid 128497612)
-
(1998)
Physical Review B - Condensed Matter and Materials Physics
, vol.58
, Issue.11
, pp. 7260-7268
-
-
Elstner, M.1
Porezag, D.2
Jungnickel, G.3
Elsner, J.4
Haugk, M.5
Frauenheim, Th.6
Suhai, S.7
Seifert, G.8
-
32
-
-
0034511481
-
Atoms in molecules, an axiomatic approach. I. Maximum transferability
-
DOI 10.1063/1.1327268
-
Ayers, P. W. Atoms in Molecules, An Axiomatic Approach. I. Maximum Transferability J. Chem. Phys. 2000, 113, 10886-10898 (Pubitemid 32087577)
-
(2000)
Journal of Chemical Physics
, vol.113
, Issue.24
, pp. 10886-10898
-
-
Ayers, P.W.1
-
33
-
-
24444442070
-
Tight-Binding Models and Density-Functional Theory
-
Foulkes, W. M. C.; Haydock, R. Tight-Binding Models and Density-Functional Theory Phys. Rev. B 1989, 39, 12520-12536
-
(1989)
Phys. Rev. B
, vol.39
, pp. 12520-12536
-
-
Foulkes, W.M.C.1
Haydock, R.2
-
34
-
-
34250940025
-
Über die Quantenmechanik der Elektronen in Kristallgittern
-
Bloch, F. Über die Quantenmechanik der Elektronen in Kristallgittern Zeits. Phys. A 1929, 52, 555-600
-
(1929)
Zeits. Phys. A
, vol.52
, pp. 555-600
-
-
Bloch, F.1
-
35
-
-
2442522754
-
Simplified LCAO Method for the Periodic Potential Problem
-
Slater, J. C.; Koster, G. F. Simplified LCAO Method for the Periodic Potential Problem Phys. Rev. 1954, 94, 1498-1524
-
(1954)
Phys. Rev.
, vol.94
, pp. 1498-1524
-
-
Slater, J.C.1
Koster, G.F.2
-
36
-
-
65249159073
-
Dielectric Properties of Solids in the Regular and Split-Charge Equilibration Formalisms
-
Nistor, R. A.; Müser, M. H. Dielectric Properties of Solids in the Regular and Split-Charge Equilibration Formalisms Phys. Rev. B 2009, 79, 104303
-
(2009)
Phys. Rev. B
, vol.79
, pp. 104303
-
-
Nistor, R.A.1
Müser, M.H.2
-
37
-
-
36749117171
-
Electronegativity: The Density Functional Viewpoint
-
Parr, R. G.; Donnelly, R. A.; Levy, M.; Palke, W. E. Electronegativity: The Density Functional Viewpoint J. Chem. Phys. 1978, 68, 3801-3807
-
(1978)
J. Chem. Phys.
, vol.68
, pp. 3801-3807
-
-
Parr, R.G.1
Donnelly, R.A.2
Levy, M.3
Palke, W.E.4
-
38
-
-
84990642299
-
Molecular Hardness and Softness Parameters and Their Use in Chemistry
-
Nalewajski, R. F.; Korchowiec, J.; Zhou, Z. Molecular Hardness and Softness Parameters and Their Use in Chemistry Int. J. Quantum Chem. 1988, 34, 349-366
-
(1988)
Int. J. Quantum Chem.
, vol.34
, pp. 349-366
-
-
Nalewajski, R.F.1
Korchowiec, J.2
Zhou, Z.3
-
39
-
-
2942707619
-
Revisiting N-continuous density-functional theory: Chemical reactivity and "atoms" in "molecules"
-
DOI 10.1560/3R9J-FHB5-51UV-C4BJ
-
Cohen, M. H.; Wasserman, A. Revisiting N-continuous Density-functional Theory: Chemical Reactivity and.Atoms. in.Molecules Isr. J. Chem. 2003, 43, 219-227 (Pubitemid 38788253)
-
(2003)
Israel Journal of Chemistry
, vol.43
, Issue.3-4
, pp. 219-227
-
-
Cohen, M.H.1
Wasserman, A.2
-
40
-
-
0000486590
-
Degenerate Ground States and a Fractional Number of Electrons in Density and Reduced Density Matrix Functional Theory
-
Yang, W.; Zhang, Y.; Ayers, P. W. Degenerate Ground States and a Fractional Number of Electrons in Density and Reduced Density Matrix Functional Theory Phys. Rev. Lett. 2000, 84, 5172-5175
-
(2000)
Phys. Rev. Lett.
, vol.84
, pp. 5172-5175
-
-
Yang, W.1
Zhang, Y.2
Ayers, P.W.3
-
41
-
-
0001536529
-
Atoms in Molecules and Crystals
-
Moffitt, W. Atoms in Molecules and Crystals Proc. R. Soc. London, Ser. A 1951, 210, 245-268
-
(1951)
Proc. R. Soc. London, Ser. A
, vol.210
, pp. 245-268
-
-
Moffitt, W.1
-
42
-
-
79960258074
-
-
Kikuchi, R.,; Feiveson, H.A., Shaham, J., Ed.; W.A. Benjamin: Reading, MA,; Chapter 2
-
Feynman, R. P. In Statistical Mechanics: A Set of Lectures; notes taken by Kikuchi, R.,; Feiveson, H.A., Shaham, J., Ed.; W.A. Benjamin: Reading, MA, 1972; Chapter 2, pp 70-80.
-
(1972)
Statistical Mechanics: A Set of Lectures
, pp. 70-80
-
-
Feynman, R.P.1
-
43
-
-
43949107544
-
Quantum-based models of charge-dependent potential energy surfaces: Three-state models
-
DOI 10.1002/qua.21659
-
Valone, S. M.; Li, J.; Jindal, S. Quantum-Based Models of Charge-Dependent Potential Energy Surfaces: Three-state Models Int. J. Quantum Chem. 2008, 108, 1452-1464 (Pubitemid 351702918)
-
(2008)
International Journal of Quantum Chemistry
, vol.108
, Issue.9
, pp. 1452-1464
-
-
Valone, S.M.1
Li, J.2
Jindal, S.3
-
44
-
-
0000211878
-
Electron Correlations in Narrow Energy Bands
-
Hubbard, J. Electron Correlations in Narrow Energy Bands Proc. R. Soc. London, Ser. A 1963, 276, 238-257
-
(1963)
Proc. R. Soc. London, Ser. A
, vol.276
, pp. 238-257
-
-
Hubbard, J.1
-
45
-
-
33747296859
-
Electronic Structure Calculations with Dynamical Mean-Field Theory
-
Kotliar, G.; Savrasov, S. Y.; Haule, K.; Oudovenko, V. S.; Parcollet, O.; Marianetti, C. A. Electronic Structure Calculations with Dynamical Mean-Field Theory Rev. Mod. Phys. 2006, 78, 865-951
-
(2006)
Rev. Mod. Phys.
, vol.78
, pp. 865-951
-
-
Kotliar, G.1
Savrasov, S.Y.2
Haule, K.3
Oudovenko, V.S.4
Parcollet, O.5
Marianetti, C.A.6
-
46
-
-
0001965116
-
Description of States in Quantum Mechanics by Density Matrix and Operator Techniques
-
Fano, U. Description of States in Quantum Mechanics by Density Matrix and Operator Techniques Rev. Mod. Phys. 1957, 29, 74-93
-
(1957)
Rev. Mod. Phys.
, vol.29
, pp. 74-93
-
-
Fano, U.1
-
47
-
-
0021463618
-
A Simple Eempirical N-Body Potential for Transition Metals
-
Finnis, M. W.; Sinclair, J. E. A Simple Eempirical N-Body Potential for Transition Metals Philos. Mag. A 1984, 50, 45-55 (Pubitemid 14624953)
-
(1984)
Philosophical Magazine A: Physics of Condensed Matter, Structure, Defects and Mechanical Properties
, vol.50
, Issue.1
, pp. 45-55
-
-
Finnis, M.W.1
Sinclair, J.E.2
-
48
-
-
0035138053
-
Effective fragment potential method: A QM-based MM approach to modeling environmental effects in chemistry
-
DOI 10.1021/jp002747h
-
Gordon, M. S.; Freitag, M. A.; Bandyopadhyay, P.; Jensen, J. H.; Kairys, V.; Stevens, W. J. The Effective Fragment Potential Method: A QM-Based MM Approach to Modeling Environmental Effects in Chemistry J. Phys. Chem. A 2001, 105, 293-307 (Pubitemid 32159158)
-
(2001)
Journal of Physical Chemistry A
, vol.105
, Issue.2
, pp. 293-307
-
-
Gordon, M.S.1
Freitag, M.A.2
Bandyopadhyay, P.3
Jensen, J.H.4
Kairys, V.5
Stevens, W.J.6
-
49
-
-
0035967414
-
Classical Fluctuating Charge Theories: The Maximum Entropy Valence Bond Formalism and Relationships to Previous Models
-
Morales, J.; Martínez, T. J. Classical Fluctuating Charge Theories: The Maximum Entropy Valence Bond Formalism and Relationships to Previous Models J. Phys. Chem. A 2001, 105, 2842-2850
-
(2001)
J. Phys. Chem. A
, vol.105
, pp. 2842-2850
-
-
Morales, J.1
Martínez, T.J.2
-
50
-
-
19644374521
-
Determination of a Wave Function Functional
-
Pan, X.-Y.; Sahni, V.; Massa, L. Determination of a Wave Function Functional Phys. Rev. Lett. 2004, 93, 130401
-
(2004)
Phys. Rev. Lett.
, vol.93
, pp. 130401
-
-
Pan, X.-Y.1
Sahni, V.2
Massa, L.3
-
51
-
-
36449001424
-
Electron Flow and Electronegativity Equalization in the Process of Bond Formation
-
Cioslowski, J.; Stefanov, B. B. Electron Flow and Electronegativity Equalization in the Process of Bond Formation J. Chem. Phys. 1993, 99, 5151-5162
-
(1993)
J. Chem. Phys.
, vol.99
, pp. 5151-5162
-
-
Cioslowski, J.1
Stefanov, B.B.2
-
52
-
-
37549070709
-
The Dependence on and Continuity of the Energy and Other Molecular Properties with Respect to the Number of Electrons
-
Ayers, P. The Dependence on and Continuity of the Energy and Other Molecular Properties with Respect to the Number of Electrons J. Math. Chem. 2008, 43, 285-303
-
(2008)
J. Math. Chem.
, vol.43
, pp. 285-303
-
-
Ayers, P.1
-
53
-
-
20844453265
-
An Elementary Derivation of the Hard/Soft-Acid/Base Principle
-
Ayers, P. W. An Elementary Derivation of the Hard/Soft-Acid/Base Principle J. Chem. Phys. 2005, 122, 141102
-
(2005)
J. Chem. Phys.
, vol.122
, pp. 141102
-
-
Ayers, P.W.1
-
54
-
-
0031233233
-
Simplified models for hardness kernel and calculations of global hardness
-
Liu, S.; De Proft, F.; Parr, R. G. Simplified Models for Hardness Kernel and Calculations of Global Hardness J. Phys. Chem. A 1997, 101, 6991-6997 (Pubitemid 127585082)
-
(1997)
Journal of Physical Chemistry A
, vol.101
, Issue.37
, pp. 6991-6997
-
-
Liu, S.1
De Proft, F.2
Parr, R.G.3
-
55
-
-
0037026448
-
VB2000: Pushing Valence Bond Theory to New Limits
-
Li, J.; McWeeny, R. VB2000: Pushing Valence Bond Theory to New Limits Int. J. Quantum Chem. 2002, 89, 208-216
-
(2002)
Int. J. Quantum Chem.
, vol.89
, pp. 208-216
-
-
Li, J.1
McWeeny, R.2
-
56
-
-
79960255421
-
-
version 1.8 R2; SciNet Technologies: San Diego, CA
-
Li, J.; Duke, B.; McWeeny, R. VB2000, version 1.8 R2; SciNet Technologies: San Diego, CA, 2006.
-
(2006)
VB2000
-
-
Li, J.1
Duke, B.2
McWeeny, R.3
-
57
-
-
3743129738
-
Dielectric Definition of Electronegativity
-
Phillips, J. C. Dielectric Definition of Electronegativity Phys. Rev. Lett. 1968, 20, 550-553
-
(1968)
Phys. Rev. Lett.
, vol.20
, pp. 550-553
-
-
Phillips, J.C.1
|