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Journal of Computational Chemistry

Volumn 11, Issue 3, 1990, Pages 361-373

Determining atom‐centered monopoles from molecular electrostatic potentials. The need for high sampling density in formamide conformational analysis

(2) Breneman, Curt M a,b Wiberg, Kenneth B a

a YALE UNIVERSITY (United States)

b RENSSELAER POLYTECHNIC INSTITUTE (United States)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 84986513567 PISSN: 01928651 EISSN: 1096987X Source Type: Journal
DOI: 10.1002/jcc.540110311 Document Type: Article

Times cited : (4181)

References (23)

1
- 84988098098
- Atomic charges derived from electrostatic potentials: A detailed study
- (1987) Journal of Computational Chemistry , vol.8 , pp. 894
- Chirlian, L.E.¹ Francl, M.M.²

2
- 84986467335
- For a review, see, 115
- (1978) Adv. Quantum Chem. , vol.11
- Scrocco, E.¹ Tomasi, J.²

3
- 84986461116
- For example, the AMBER force‐field uses a point‐charge approximation of electrostatic interactions. See

4
- 84986518863
- AMBER: Assisted model building with energy refinement. A general program for modeling molecules and their interactions
- (1981) Journal of Computational Chemistry , vol.2 , pp. 287
- Wiener, P.K.¹ Kollman, P.A.²

5
- 84986513726
- Calculation of the average properties of atoms in molecules. II
- (1982) Journal of Computational Chemistry , vol.3 , pp. 317
- Biegler‐Konig, F.W.¹ Bader, R.F.W.² Tang, T.‐H.³

6
- 0020091378
- (1982) J. Am. Chem. Soc. , vol.104 , pp. 946
- Bader, R.F.W.¹ Tang, T.‐H.² Tal, Y.³ Biegler‐Konig, F.W.⁴

7
- 0342877286
- (1978) J. Phys. Chem. , vol.82 , pp. 592
- Momany, F.A.¹

8
- 84947148522
- Intermolecular interactions in crystals of carboxylic acids
- (1979) Molecular Physics , vol.37 , pp. 521
- Smit, P.H.¹ Derissen, J.L.² van Duijneveldt, F.B.³

9
- 84986467322
- 129
- J. Comp. Chem. , vol.1984 , pp. 5
- Singh, U.C.¹ Kollman, P.A.²

10
- 84986467321
- The PDM88 program (QCPE) can fit an atom (and bond)‐centered multipole series to the molecular electrostatic potential. See

11
- 84988090476
- Representation of the molecular electrostatic potential by atomic multipole and bond dipole models
- (1988) Journal of Computational Chemistry , vol.9 , pp. 745
- Williams, D.E.¹

12
- 84986513563
- Representation of the molecular electrostatic potential by a net atomic charge model
- (1981) Journal of Computational Chemistry , vol.2 , pp. 304
- Cox, S.R.¹ Williams, D.E.²

13
- 84986452795
- QCPE Program 429
- (1982)
- Connolly, M.¹

14
- 84986452789
- The sizes of the “small” exclusion radii were selected on the basis of electron density considerations, using the standard values in reference 1 as a guide. The “large” radii were chosen as an arbitrary distance that would always be outside of regions where local changes in electrostatic potential are large.

15
- 84986462881
- The results in Table IX and Figures 1–4 are presented in the reverse order for clarity.

16
- 84986501804
- The mode‐walking was done using the EF modewalk algorithm incorporated in Gaussian90.

17
- 0000540863
- (1974) J. Mol. Spectrosc. , vol.49 , pp. 251
- Hirota, E.¹ Sugisaki, R.² Nielsen, C.J.³ Sorensen, G.O.⁴

18
- 84986461125
- The electrostatic potential minima were located using the automated search procedure in Gaussian88/90.

19
- 33845282074
- (1987) J. Am. Chem. Soc. , vol.109 , pp. 5935
- Wiberg, K.B.¹ Laidig, K.E.²

20
- 84986450722
- Breneman, C.M.¹ Wiberg, K.B.²

21
- 84986518246
- J. F. Liebman, A. Greenberg, Eds, VCH Publishers, Deerfield Beach, FL, Chapter 4.
- (1987) Structure and Reactivity
- Greenberg, A.¹

22
- 84912996342
- Carnegie‐Mellon Quantum Chemistry Publishing Unit, Pittsburgh, PA
- (1984) Gaussian86
- Frisch, M.J.¹ Binkley, J.S.² Schlegel, H.B.³ Raghavachari, K.⁴ Melius, C.F.⁵ Martin, R.L.⁶ Stewart, J.J.P.⁷ Bobrowitcz, F.W.⁸ Rohlfing, C.M.⁹ Kahn, L.R.¹⁰ DeFrees, D.J.¹¹ Seeger, R.¹² Whiteside, R.A.¹³ Fox, D.J.¹⁴ Fleuder, E.M.¹⁵ Pople, J.A.¹⁶

23
- 84901956492
- Developmental version, revision A, Gaussian, Inc., Pittsburgh, PA
- (1988) Gaussian90
- Frisch, M.J.¹ Head‐Gordon, M.² Schlegel, H.B.³ Raghavachari, K.⁴ Binkely, J.S.⁵ Gonzalez, C.⁶ DeFrees, D.J.⁷ Fox, D.J.⁸ Whiteside, R.A.⁹ Seeger, R.¹⁰ Melius, C.F.¹¹ Baker, J.¹² Martin, R.L.¹³ Kahn, L.R.¹⁴ Stewart, J.J.P.¹⁵ Fleuder, E.M.¹⁶ Topiol, S.¹⁷ Pople, J.A.¹⁸

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