-
1
-
-
0042465829
-
3D Structure Based Atomic Charge Calculation for Molecular Mechanics and Molecular Dynamics Simulations
-
T. Nakano, T. Kaminuma, M. Uebayasi, and Y. Nakata, 3D Structure Based Atomic Charge Calculation for Molecular Mechanics and Molecular Dynamics Simulations, CBIJ, 1, 35-40 (2001).
-
(2001)
CBIJ
, vol.1
, pp. 35-40
-
-
Nakano, T.1
Kaminuma, T.2
Uebayasi, M.3
Nakata, Y.4
-
2
-
-
0000617781
-
A MO Theoretical Study of Organic Dyes I. Effect of Chemical Softness on the Electronic Spectra
-
and references therein
-
K. Nishimoto, A MO Theoretical Study of Organic Dyes I. Effect of Chemical Softness on the Electronic Spectra, Bull. Chem. Soc. Jpn., 66, 1876-1880 (1993) and references therein.
-
(1993)
Bull. Chem. Soc. Jpn.
, vol.66
, pp. 1876-1880
-
-
Nishimoto, K.1
-
3
-
-
33748481964
-
Charge Equilibration for Molecular Dynamics Simulations
-
A. K. Rappé and W. A. Goddard III, Charge Equilibration for Molecular Dynamics Simulations, J. Phys. Chem., 95, 3358-3363 (1991).
-
(1991)
J. Phys. Chem.
, vol.95
, pp. 3358-3363
-
-
Rappé, A.K.1
Goddard III, W.A.2
-
4
-
-
0002367437
-
Semiempirical Treatment of Electrostatic Potentials and Partial Charges in Combined Quantum Mechanical and Molecular Mechanical Approaches
-
D. Bakowies and W. Thiel, Semiempirical Treatment of Electrostatic Potentials and Partial Charges in Combined Quantum Mechanical and Molecular Mechanical Approaches, J. Comput. Chem., 17, 87-108 (1996).
-
(1996)
J. Comput. Chem.
, vol.17
, pp. 87-108
-
-
Bakowies, D.1
Thiel, W.2
-
5
-
-
69249159240
-
The Introduction of Atom Type and Calculations of New Parameters for Charge Equilibration Method
-
A. Oda and S. Hirono, The Introduction of Atom Type and Calculations of New Parameters for Charge Equilibration Method, J. Comput. Chem. Jpn., 2, 17-26 (2003).
-
(2003)
J. Comput. Chem. Jpn.
, vol.2
, pp. 17-26
-
-
Oda, A.1
Hirono, S.2
-
6
-
-
0042377489
-
Geometry-dependent atomic charge calculations using charge equilibration method with empirical two-center Coulombic terms
-
A. Oda and S. Hirono, Geometry-dependent atomic charge calculations using charge equilibration method with empirical two-center Coulombic terms, J. Mol. Struct. (THEOCHEM), 634, 159-170 (2003).
-
(2003)
J. Mol. Struct. (THEOCHEM)
, vol.634
, pp. 159-170
-
-
Oda, A.1
Hirono, S.2
-
7
-
-
0000494563
-
Some Remarks on the Pariser-Parr-Pople Method
-
K. Ohno, Some Remarks on the Pariser-Parr-Pople Method, Theoret. Chim. Acta (Berl.), 2, 219-227 (1964).
-
(1964)
Theoret. Chim. Acta (Berl.)
, vol.2
, pp. 219-227
-
-
Ohno, K.1
-
8
-
-
0010757760
-
A Semiempirical Treatment of Molecular Structures. III. Equipotential Orbitals for Polyatomic Systems
-
G. Klopman, A Semiempirical Treatment of Molecular Structures. III. Equipotential Orbitals for Polyatomic Systems, J. Am. Chem. Soc., 87, 3300-3303 (1965).
-
(1965)
J. Am. Chem. Soc.
, vol.87
, pp. 3300-3303
-
-
Klopman, G.1
-
9
-
-
0042967035
-
New Developments in CNDO Molecular Orbital Theory
-
A. DasGupta and S. Huzinaga, New Developments in CNDO Molecular Orbital Theory, Theoret. Chim. Acta (Berl.), 35, 329-340 (1974).
-
(1974)
Theoret. Chim. Acta (Berl.)
, vol.35
, pp. 329-340
-
-
Dasgupta, A.1
Huzinaga, S.2
-
10
-
-
69249085896
-
-
InsightII Version 98.0 (Accelrys, San Diego, 1998)
-
InsightII Version 98.0 (Accelrys, San Diego, 1998).
-
-
-
-
11
-
-
2342430094
-
New Developments in Molecular Orbital Theory
-
C. C. J. Roothaan, New Developments in Molecular Orbital Theory, Rev. Mod. Phys., 23, 69-89 (1951).
-
(1951)
Rev. Mod. Phys.
, vol.23
, pp. 69-89
-
-
Roothaan, C.C.J.1
-
12
-
-
11744283687
-
Self-Consistent Molecular-Orbital Methods. I. Use of Gaussian Expansions of Slater-Type Atomic Orbitals
-
W. J. Hehre, R. F. Stewart, and J. A. Pople, Self-Consistent Molecular-Orbital Methods. I. Use of Gaussian Expansions of Slater-Type Atomic Orbitals, J. Chem. Phys., 51, 2657-2664 (1969).
-
(1969)
J. Chem. Phys.
, vol.51
, pp. 2657-2664
-
-
Hehre, W.J.1
Stewart, R.F.2
Pople, J.A.3
-
13
-
-
36849115659
-
Self-Consistent Molecular-Orbital Methods. IX. An Extended Gaussian-Type Basis for Molecular-Orbital Studies of Organic Molecules
-
R. Ditchfield, W. J. Hehre, and J. A. Pople, Self-Consistent Molecular-Orbital Methods. IX. An Extended Gaussian-Type Basis for Molecular-Orbital Studies of Organic Molecules, J. Chem. Phys., 54, 724-728 (1971).
-
(1971)
J. Chem. Phys.
, vol.54
, pp. 724-728
-
-
Ditchfield, R.1
Hehre, W.J.2
Pople, J.A.3
-
14
-
-
0347170005
-
Self-Consistent Molecular Orbital Methods. XII. Further Extensions of Gaussian-Type Basis Sets for Use in Molecular Orbital Studies of Organic Molecules
-
W. J. Hehre, R. Ditchfield, and J. A. Pople, Self-Consistent Molecular Orbital Methods. XII. Further Extensions of Gaussian-Type Basis Sets for Use in Molecular Orbital Studies of Organic Molecules, J. Chem. Phys., 56, 2257-2261 (1972).
-
(1972)
J. Chem. Phys.
, vol.56
, pp. 2257-2261
-
-
Hehre, W.J.1
Ditchfield, R.2
Pople, J.A.3
-
15
-
-
33748545144
-
The Influence of Polarization Functions on Molecular Orbital Hydrogenation Energies
-
P. C. Hariharan and J. A. Pople, The Influence of Polarization Functions on Molecular Orbital Hydrogenation Energies, Theoret. Chim. Acta (Berl.), 28, 213-222 (1973).
-
(1973)
Theoret. Chim. Acta (Berl.)
, vol.28
, pp. 213-222
-
-
Hariharan, P.C.1
Pople, J.A.2
-
16
-
-
11644266970
-
Electronic Population Analysis on LCAO-MO Molecular Wave Functions
-
R. S. Mulliken, Electronic Population Analysis on LCAO-MO Molecular Wave Functions. I, J. Chem. Phys., 23, 1833-1840 (1955).
-
(1955)
I, J. Chem. Phys.
, vol.23
, pp. 1833-1840
-
-
Mulliken, R.S.1
-
17
-
-
84986513567
-
Determining Atom-Centered Monopoles from Molecular Electrostatic Potentials. The Need for High Sampling Density in Formamide Conformational Analysis
-
C. M. Breneman and K. B. Wiberg, Determining Atom-Centered Monopoles from Molecular Electrostatic Potentials. The Need for High Sampling Density in Formamide Conformational Analysis, J. Comput. Chem., 11, 361-373 (1990).
-
(1990)
J. Comput. Chem.
, vol.11
, pp. 361-373
-
-
Breneman, C.M.1
Wiberg, K.B.2
-
18
-
-
84986492477
-
Atomic Charges Derived from Semiempirical Methods
-
B. H. Besler, K. M. Merz, Jr. and P. A. Kollman, Atomic Charges Derived from Semiempirical Methods, J. Comput. Chem., 11, 431-439 (1990).
-
(1990)
J. Comput. Chem.
, vol.11
, pp. 431-439
-
-
Besler, B.H.1
Merz, K.M.2
Kollman Jr., P.A.3
-
19
-
-
84986468608
-
An Approach to Computing Electrostatic Charges for Molecules
-
U. C. Singh and P. A. Kollman, An Approach to Computing Electrostatic Charges for Molecules, J. Comput. Chem., 5, 129-145 (1984).
-
(1984)
J. Comput. Chem.
, vol.5
, pp. 129-145
-
-
Singh, U.C.1
Kollman, P.A.2
-
20
-
-
0004133516
-
-
Gaussian, Inc., Pittsburgh, PA
-
M. J. Frisch et al., Gaussian 98 (Revision A.9), Gaussian, Inc., Pittsburgh, PA, 1998.
-
(1998)
Gaussian 98 (Revision A.9)
-
-
Frisch, M.J.1
-
21
-
-
0030665811
-
The partial charge of the nitrogen atom in peptide bonds
-
E. J. Milner-White, The partial charge of the nitrogen atom in peptide bonds, Protein Sci., 6, 2477-2482 (1997).
-
(1997)
Protein Sci
, vol.6
, pp. 2477-2482
-
-
Milner-White, E.J.1
-
22
-
-
0001766959
-
Substituent Effects. 4. Nature of Substituent Effects at Carbonyl Groups
-
K. B. Wiberg, C. M. Hadad, P. R. Rablen, and J. Cioslowski, Substituent Effects. 4. Nature of Substituent Effects at Carbonyl Groups, J. Am. Chem. Soc., 114, 8644-8654 (1992).
-
(1992)
J. Am. Chem. Soc.
, vol.114
, pp. 8644-8654
-
-
Wiberg, K.B.1
Hadad, C.M.2
Rablen, P.R.3
Cioslowski, J.4
|