SCOPUS 정보 검색 플랫폼

Journal of Chemical Physics

Volumn 131, Issue 24, 2009, Pages

Merging bond-order potentials with charge equilibration

(3) Mikulski, Paul T a Knippenberg, M Todd a Harrison, Judith A a

a UNITED STATES NAVAL ACADEMY (United States)

Author keywords

[No Author keywords available]

Indexed keywords

BOND ORDERS; BOND-ORDER POTENTIAL;

BLOWOUT PREVENTERS; CHARGE TRANSFER; ION EXCHANGE; MASS TRANSFER;

ATOMS;

EID: 73649149383 PISSN: 00219606 EISSN: None Source Type: Journal
DOI: 10.1063/1.3271798 Document Type: Article

Times cited : (21)

References (31)

1
- 16444366630
- 0163-1829. 10.1103/PhysRevB.37.6991
- J. Tersoff, Phys. Rev. B 0163-1829 37, 6991 (1988). 10.1103/PhysRevB.37. 6991
- (1988) Phys. Rev. B , vol.37 , pp. 6991
- Tersoff, J.¹

2
- 33644817086
- 0163-1829. 10.1103/PhysRevB.42.9458
- D. W. Brenner, Phys. Rev. B 0163-1829 42, 9458 (1990). 10.1103/PhysRevB.42.9458
- (1990) Phys. Rev. B , vol.42 , pp. 9458
- Brenner, D.W.¹

3
- 0037017208
- A second-generation reactive empirical bond order (REBO) potential energy expression for hydrocarbons
- DOI 10.1088/0953-8984/14/4/312, PII S095389840231186X
- D. W. Brenner, O. A. Shenderova, J. A. Harrison, S. J. Stuart, B. Ni, and S. B. Sinnott, J. Phys.: Condens. Matter 0953-8984 14, 783 (2002). 10.1088/0953-8984/14/4/312 (Pubitemid 34153770)
- (2002) Journal of Physics Condensed Matter , vol.14 , Issue.4 , pp. 783-802
- Brenner, D.W.¹ Shenderova, O.A.² Harrison, J.A.³ Stuart, S.J.⁴ Ni, B.⁵ Sinnott, S.B.⁶

4
- 0001256721
- 0021-9606. 10.1063/1.481208
- S. J. Stuart, A. B. Tutein, and J. A. Harrison, J. Chem. Phys. 0021-9606 112, 6472 (2000). 10.1063/1.481208
- (2000) J. Chem. Phys. , vol.112 , pp. 6472
- Stuart, S.J.¹ Tutein, A.B.² Harrison, J.A.³

5
- 42749103804
- Theory of carbon nanocones: Mechanical chiral inversion of a micron-scale three-dimensional object
- DOI 10.1103/PhysRevLett.93.255504, 255504
- S. P. Jordan and V. H. Crespi, Phys. Rev. Lett. 0031-9007 93, 255504 (2004). 10.1103/PhysRevLett.93.255504 (Pubitemid 40121234)
- (2004) Physical Review Letters , vol.93 , Issue.25 , pp. 2555041-2555044
- Jordan, S.P.¹ Crespi, V.H.²

6
- 7044247606
- 0953-8984. 10.1088/0953-8984/16/41/008
- B. Ni, K. -H. Lee, and S. B. Sinnott, J. Phys.: Condens. Matter 0953-8984 16, 7261 (2004). 10.1088/0953-8984/16/41/008
- (2004) J. Phys.: Condens. Matter , vol.16 , pp. 7261
- Ni, B.¹ Lee, K.-H.² Sinnott, S.B.³

7
- 41549168164
- 0163-1829. 10.1103/PhysRevB.77.115209
- J. D. Schall, G. Gao, and J. A. Harrison, Phys. Rev. B 0163-1829 77, 115209 (2008). 10.1103/PhysRevB.77.115209
- (2008) Phys. Rev. B , vol.77 , pp. 115209
- Schall, J.D.¹ Gao, G.² Harrison, J.A.³

8
- 33748481964
- 0022-3654. 10.1021/j100161a070
- A. K. Rapṕ and W. A. Goddard III, J. Phys. Chem. 0022-3654 95, 3358 (1991). 10.1021/j100161a070
- (1991) J. Phys. Chem. , vol.95 , pp. 3358
- Rapṕ, A.K.¹ Iii G. A, W.²

9
- 36448999850
- 0021-9606. 10.1063/1.468398
- S. W. Rick, S. J. Stuart, and B. J. Berne, J. Chem. Phys. 0021-9606 101, 6141 (1994). 10.1063/1.468398
- (1994) J. Chem. Phys. , vol.101 , pp. 6141
- Rick, S.W.¹ Stuart, S.J.² Berne, B.J.³

10
- 0342876686
- 0002-7863. 10.1021/ja00275a013
- W. J. Mortier, S. K. Ghosh, and S. Shankar, J. Am. Chem. Soc. 0002-7863 108, 4315 (1986). 10.1021/ja00275a013
- (1986) J. Am. Chem. Soc. , vol.108 , pp. 4315
- Mortier, W.J.¹ Ghosh, S.K.² Shankar, S.³

11
- 42149178358
- 0021-9606. 10.1063/1.2872603
- G. Lee Warren, J. E. Davis, and S. Patel, J. Chem. Phys. 0021-9606 128, 144110 (2008). 10.1063/1.2872603
- (2008) J. Chem. Phys. , vol.128 , pp. 144110
- Lee Warren, G.¹ Davis, J.E.² Patel, S.³

12
- 0000397454
- 0021-9606. 10.1063/1.480198
- R. Chelli, P. Procacci, and S. Califano, J. Chem. Phys. 0021-9606 111, 8569 (1999). 10.1063/1.480198
- (1999) J. Chem. Phys. , vol.111 , pp. 8569
- Chelli, R.¹ Procacci, P.² Califano, S.³

13
- 0037439713
- 0021-9606. 10.1063/1.1530164
- R. Chelli and P. Procacci, J. Chem. Phys. 0021-9606 118, 1571 (2003). 10.1063/1.1530164
- (2003) J. Chem. Phys. , vol.118 , pp. 1571
- Chelli, R.¹ Procacci, P.²

14
- 8344289011
- 1089-5647. 10.1021/jp0462660
- R. Chelli and P. Procacci, J. Phys. Chem. B 1089-5647 108, 16995 (2004). 10.1021/jp0462660
- (2004) J. Phys. Chem. B , vol.108 , pp. 16995
- Chelli, R.¹ Procacci, P.²

15
- 0035909763
- 1089-5639. 10.1021/jp004368u
- A. C. T. van Duin, S. Dasgupta, F. Lorant, and W. A. Goddard III, J. Phys. Chem. A 1089-5639 105, 9396 (2001). 10.1021/jp004368u
- (2001) J. Phys. Chem. A , vol.105 , pp. 9396
- Van Duin, A.C.T.¹ Dasgupta, S.² Lorant, F.³ Iii G. A, W.⁴

16
- 39649123288
- ReaxFF reactive force field for molecular dynamics simulations of hydrocarbon oxidation
- DOI 10.1021/jp709896w
- K. Chenoweth, A. C. T. van Duin, and W. A. Goddard III, J. Phys. Chem. A 1089-5639 112, 1040 (2008). 10.1021/jp709896w (Pubitemid 351288190)
- (2008) Journal of Physical Chemistry A , vol.112 , Issue.5 , pp. 1040-1053
- Chenoweth, K.¹ Van Duin, A.C.T.² Goddard III, W.A.³

17
- 1842663309
- 1089-5647. 10.1021/jp037315w
- K. Shimizu, H. Chaimovich, J. P. S. Farah, L. G. Dias, and D. L. Bostick, J. Phys. Chem. B 1089-5647 108, 4171 (2004). 10.1021/jp037315w
- (2004) J. Phys. Chem. B , vol.108 , pp. 4171
- Shimizu, K.¹ Chaimovich, H.² Farah, J.P.S.³ Dias, L.G.⁴ Bostick, D.L.⁵

18
- 73649116464
- 0009-2614
- J. Chen and T. J. Martinez, Chem. Phys. Lett. 0009-2614 129, 214113 (2007).
- (2007) Chem. Phys. Lett. , vol.129 , pp. 214113
- Chen, J.¹ Martinez, T.J.²

19
- 57349190366
- 0021-9606. 10.1063/1.3021400
- J. Chen, D. Hundertmark, and T. J. Martinez, J. Chem. Phys. 0021-9606 129, 214113 (2008). 10.1063/1.3021400
- (2008) J. Chem. Phys. , vol.129 , pp. 214113
- Chen, J.¹ Hundertmark, D.² Martinez, T.J.³

20
- 68249107543
- 0021-9606. 10.1063/1.3187034
- T. Verstraelen, V. V. Speybroeck, and M. Waroquier, J. Chem. Phys. 0021-9606 131, 044127 (2009). 10.1063/1.3187034
- (2009) J. Chem. Phys. , vol.131 , pp. 044127
- Verstraelen, T.¹ Speybroeck, V.V.² Waroquier, M.³

21
- 33748576966
- A generalization of the charge equilibration method for nonmetallic materials
- DOI 10.1063/1.2346671
- R. A. Nistor, J. G. Polihronov, M. H. Müser, and N. J. Mosey, J. Chem. Phys. 0021-9606 125, 094108 (2006). 10.1063/1.2346671 (Pubitemid 44370704)
- (2006) Journal of Chemical Physics , vol.125 , Issue.9 , pp. 094108
- Nistor, R.A.¹ Polihronov, J.G.² Muser, M.H.³ Mosey, N.J.⁴

22
- 65249159073
- 0163-1829. 10.1103/PhysRevB.79.104303
- R. A. Nistor and M. H. Müser, Phys. Rev. B 0163-1829 79, 104303 (2009). 10.1103/PhysRevB.79.104303
- (2009) Phys. Rev. B , vol.79 , pp. 104303
- Nistor, R.A.¹ Müser, M.H.²

23
- 0000705154
- 0021-9606. 10.1063/1.478043
- J. L. Banks, G. A. Kaminski, R. Zhou, D. T. Mainz, B. J. Berne, and R. A. Friesner, J. Chem. Phys. 0021-9606 110, 741 (1999). 10.1063/1.478043
- (1999) J. Chem. Phys. , vol.110 , pp. 741
- Banks, J.L.¹ Kaminski, G.A.² Zhou, R.³ Mainz, D.T.⁴ Berne, B.J.⁵ Friesner, R.A.⁶

24
- 35949006578
- 0163-1829. 10.1103/PhysRevB.50.11996
- F. H. Streitz and J. W. Mintmire, Phys. Rev. B 0163-1829 50, 11996 (1994). 10.1103/PhysRevB.50.11996
- (1994) Phys. Rev. B , vol.50 , pp. 11996
- Streitz, F.H.¹ Mintmire, J.W.²

25
- 0001734664
- 0021-9606. 10.1063/1.470886
- D. M. York and W. Yang, J. Chem. Phys. 0021-9606 104, 159 (1996). 10.1063/1.470886
- (1996) J. Chem. Phys. , vol.104 , pp. 159
- York, D.M.¹ Yang, W.²

26
- 33745316324
- Iterative fluctuation charge model: A new variable charge molecular dynamics method
- DOI 10.1063/1.2206578
- Y. Ma and S. H. Garofalini, J. Chem. Phys. 0021-9606 124, 234102 (2006). 10.1063/1.2206578 (Pubitemid 43938882)
- (2006) Journal of Chemical Physics , vol.124 , Issue.23 , pp. 234102
- Ma, Y.¹ Garofalini, S.H.²

27
- 0035967414
- Classical fluctuating charge theories: The maximum entropy valence bond formalism and relationships to previous models
- DOI 10.1021/jp003823j
- J. Morales and T. J. Martinez, J. Phys. Chem. A 1089-5639 105, 2842 (2001). 10.1021/jp003823j (Pubitemid 35373153)
- (2001) Journal of Physical Chemistry A , vol.105 , Issue.12 , pp. 2842-2850
- Morales, J.¹ Martinez, T.J.²

28
- 33845635576
- Energy dependence on fractional charge for strongly interacting subsystems
- DOI 10.1103/PhysRevLett.97.256402
- S. M. Valone and S. R. Atlas, Phys. Rev. Lett. 0031-9007 97, 256402 (2006). 10.1103/PhysRevLett.97.256402 (Pubitemid 44958067)
- (2006) Physical Review Letters , vol.97 , Issue.25 , pp. 256402
- Valone, S.M.¹ Atlas, S.R.²

29
- 0000635673
- 0027-8424. 10.1073/pnas.60.3.786
- E. P. Gyftopoulos and G. N. Hatsopoulos, Proc. Natl. Acad. Sci. U.S.A. 0027-8424 60, 786 (1968). 10.1073/pnas.60.3.786
- (1968) Proc. Natl. Acad. Sci. U.S.A. , vol.60 , pp. 786
- Gyftopoulos, E.P.¹ Hatsopoulos, G.N.²

30
- 2342507858
- 1089-5639. 10.1021/jp0369342
- J. Morales and T. J. Martinez, J. Phys. Chem. A 1089-5639 108, 3076 (2004). 10.1021/jp0369342
- (2004) J. Phys. Chem. A , vol.108 , pp. 3076
- Morales, J.¹ Martinez, T.J.²

31
- 84986513567
- 0192-8651. 10.1002/jcc.540110311
- C. M. Breneman and K. B. Wilberg, J. Comput. Chem. 0192-8651 11, 361 (1990). 10.1002/jcc.540110311
- (1990) J. Comput. Chem. , vol.11 , pp. 361
- Breneman, C.M.¹ Wilberg, K.B.²

* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.