-
4
-
-
36749115948
-
-
0021-9606,. 10.1063/1.437829
-
J. A. Barker, J. Chem. Phys. 0021-9606 70, 2914 (1979). 10.1063/1.437829
-
(1979)
J. Chem. Phys.
, vol.70
, pp. 2914
-
-
Barker, J.A.1
-
5
-
-
36449006832
-
-
0021-9606,. 10.1063/1.467176
-
J. Cao and G. A. Voth, J. Chem. Phys. 0021-9606 100, 5106 (1994). 10.1063/1.467176
-
(1994)
J. Chem. Phys.
, vol.100
, pp. 5106
-
-
Cao, J.1
Voth, G.A.2
-
6
-
-
0000332705
-
-
0021-9606,. 10.1063/1.479515
-
S. Jang and G. A. Voth, J. Chem. Phys. 0021-9606 111, 2371 (1999). 10.1063/1.479515
-
(1999)
J. Chem. Phys.
, vol.111
, pp. 2371
-
-
Jang, S.1
Voth, G.A.2
-
8
-
-
33749237280
-
On the short-time limit of ring polymer molecular dynamics
-
DOI 10.1063/1.2357599
-
B. J. Braams and D. E. Manolopoulos, J. Chem. Phys. 0021-9606 125, 124105 (2006). 10.1063/1.2357599 (Pubitemid 44484188)
-
(2006)
Journal of Chemical Physics
, vol.125
, Issue.12
, pp. 124105
-
-
Braams, B.J.1
Manolopoulos, D.E.2
-
11
-
-
0030204999
-
-
0003-7028,. 10.1366/0003702963905385
-
J. E. Bertie and Z. Lan, Appl. Spectrosc. 0003-7028 50, 1047 (1996). 10.1366/0003702963905385
-
(1996)
Appl. Spectrosc.
, vol.50
, pp. 1047
-
-
Bertie, J.E.1
Lan, Z.2
-
12
-
-
33750016847
-
A quantitative account of quantum effects in liquid water
-
DOI 10.1063/1.2358137
-
G. S. Fanourgakis, G. K. Schenter, and S. S. Xantheas, J. Chem. Phys. 0021-9606 125, 141102 (2006). 10.1063/1.2358137 (Pubitemid 44570765)
-
(2006)
Journal of Chemical Physics
, vol.125
, Issue.14
, pp. 141102
-
-
Fanourgakis, G.S.1
Schenter, G.K.2
Xantheas, S.S.3
-
13
-
-
50249151422
-
-
0021-9606,. 10.1063/1.2968555
-
S. Habershon, G. S. Fanourgakis, and D. E. Manolopoulos, J. Chem. Phys. 0021-9606 129, 074501 (2008). 10.1063/1.2968555
-
(2008)
J. Chem. Phys.
, vol.129
, pp. 074501
-
-
Habershon, S.1
Fanourgakis, G.S.2
Manolopoulos, D.E.3
-
14
-
-
34548101455
-
Quantum effects in liquid water from an ab initio-based polarizable force field
-
DOI 10.1063/1.2759484
-
F. Paesani, S. Iuchi, and G. A. Voth, J. Chem. Phys. 0021-9606 127, 074506 (2007). 10.1063/1.2759484 (Pubitemid 47294374)
-
(2007)
Journal of Chemical Physics
, vol.127
, Issue.7
, pp. 074506
-
-
Paesani, F.1
Iuchi, S.2
Voth, G.A.3
-
15
-
-
0001251663
-
-
0163-1829,. 10.1103/PhysRevB.31.2643
-
K. Toukan and A. Rahman, Phys. Rev. B 0163-1829 31, 2643 (1985). 10.1103/PhysRevB.31.2643
-
(1985)
Phys. Rev. B
, vol.31
, pp. 2643
-
-
Toukan, K.1
Rahman, A.2
-
19
-
-
33646430310
-
Recent advances in molecular simulations of ion solvation at liquid interfaces
-
DOI 10.1021/cr0403640
-
T. M. Chang and L. X. Dang, Chem. Rev. (Washington, D.C.) 0009-2665 106, 1305 (2006). 10.1021/cr0403640 (Pubitemid 43676511)
-
(2006)
Chemical Reviews
, vol.106
, Issue.4
, pp. 1305-1322
-
-
Chang, T.-M.1
Dang, L.X.2
-
20
-
-
33751232334
-
An efficient parallelization scheme for molecular dynamics simulations with many-body, flexible, polarizable empirical potentials: Application to water
-
DOI 10.1007/s00214-006-0145-x
-
G. S. Fanourgakis, V. Tipparaju, J. Nieplocha, and S. S. Xantheas, Theor. Chem. Acc. 1432-881X 117, 73 (2007). 10.1007/s00214-006-0145-x (Pubitemid 44791241)
-
(2007)
Theoretical Chemistry Accounts
, vol.117
, Issue.1
, pp. 73-84
-
-
Fanourgakis, G.S.1
Tipparaju, V.2
Nieplocha, J.3
Xantheas, S.S.4
-
21
-
-
49349136633
-
-
0021-9991,. 10.1016/0021-9991(77)90028-6
-
F. J. Vesely, J. Comput. Phys. 0021-9991 24, 361 (1977). 10.1016/0021-9991(77)90028-6
-
(1977)
J. Comput. Phys.
, vol.24
, pp. 361
-
-
Vesely, F.J.1
-
22
-
-
36949017804
-
-
0026-8976,. 10.1080/00268978900102361
-
P. Ahlström, A. Wallqvist, S. Engström, and B. Jönsson, Mol. Phys. 0026-8976 68, 563 (1989). 10.1080/00268978900102361
-
(1989)
Mol. Phys.
, vol.68
, pp. 563
-
-
Ahlström, P.1
Wallqvist, A.2
Engström, S.3
Jönsson, B.4
-
23
-
-
39749138302
-
Development of transferable interaction potentials for water. V. Extension of the flexible, polarizable, Thole-type model potential (TTM3-F, v. 3.0) to describe the vibrational spectra of water clusters and liquid water
-
DOI 10.1063/1.2837299
-
G. S. Fanourgakis and S. S. Xantheas, J. Chem. Phys. 0021-9606 128, 074506 (2008). 10.1063/1.2837299 (Pubitemid 351304958)
-
(2008)
Journal of Chemical Physics
, vol.128
, Issue.7
, pp. 074506
-
-
Fanourgakis, G.S.1
Xantheas, S.S.2
-
24
-
-
0000161809
-
-
0301-0104,. 10.1016/0301-0104(81)85176-2
-
B. T. Thole, Chem. Phys. 0301-0104 59, 341 (1981). 10.1016/0301-0104(81) 85176-2
-
(1981)
Chem. Phys.
, vol.59
, pp. 341
-
-
Thole, B.T.1
-
25
-
-
0000391861
-
-
0021-9606,. 10.1063/1.478797
-
C. J. Burnham, J. Li, S. S. Xantheas, and M. Leslie, J. Chem. Phys. 0021-9606 110, 4566 (1999). 10.1063/1.478797
-
(1999)
J. Chem. Phys.
, vol.110
, pp. 4566
-
-
Burnham, C.J.1
Li, J.2
Xantheas, S.S.3
Leslie, M.4
-
26
-
-
0037155398
-
Development of transferable interaction models for water. IV. A flexible, all-atom polarizable potential (TTM2-F) based on geometry dependent charges derived from an ab initio monomer dipole moment surface
-
DOI 10.1063/1.1447904
-
C. J. Burnham and S. S. Xantheas, J. Chem. Phys. 0021-9606 116, 5115 (2002). 10.1063/1.1447904 (Pubitemid 34923870)
-
(2002)
Journal of Chemical Physics
, vol.116
, Issue.12
, pp. 5115-5124
-
-
Burnham, C.J.1
Xantheas, S.S.2
-
28
-
-
33845792904
-
-
1463-9076,. 10.1039/b605410b
-
C. J. Burnham, G. F. Reiter, J. Mayers, T. Abdul-Redah, H. Reichert, and H. Dosch, Phys. Chem. Chem. Phys. 1463-9076 8, 3966 (2006). 10.1039/b605410b
-
(2006)
Phys. Chem. Chem. Phys.
, vol.8
, pp. 3966
-
-
Burnham, C.J.1
Reiter, G.F.2
Mayers, J.3
Abdul-Redah, T.4
Reichert, H.5
Dosch, H.6
-
30
-
-
36749107785
-
-
0021-9606,. 10.1063/1.439486
-
H. C. Andersen, J. Chem. Phys. 0021-9606 72, 2384 (1980). 10.1063/1.439486
-
(1980)
J. Chem. Phys.
, vol.72
, pp. 2384
-
-
Andersen, H.C.1
-
31
-
-
0001735019
-
-
0021-9606,. 10.1063/1.481216
-
T. M. Nymand and P. Linse, J. Chem. Phys. 0021-9606 112, 6152 (2000). 10.1063/1.481216
-
(2000)
J. Chem. Phys.
, vol.112
, pp. 6152
-
-
Nymand, T.M.1
Linse, P.2
-
32
-
-
36749119321
-
-
0021-9606,. 10.1063/1.442815
-
M. F. Herman, E. J. Bruskin, and B. J. Berne, J. Chem. Phys. 0021-9606 76, 5150 (1982). 10.1063/1.442815
-
(1982)
J. Chem. Phys.
, vol.76
, pp. 5150
-
-
Herman, M.F.1
Bruskin, E.J.2
Berne, B.J.3
-
33
-
-
11944260941
-
-
0034-6861,. 10.1103/RevModPhys.67.279
-
D. M. Ceperley, Rev. Mod. Phys. 0034-6861 67, 279 (1995). 10.1103/RevModPhys.67.279
-
(1995)
Rev. Mod. Phys.
, vol.67
, pp. 279
-
-
Ceperley, D.M.1
-
35
-
-
44349192004
-
Quantum diffusion of hydrogen and muonium atoms in liquid water and hexagonal ice
-
DOI 10.1063/1.2925792
-
T. E. Markland, S. Habershon, and D. E. Manolopoulos, J. Chem. Phys. 0021-9606 128, 194506 (2008). 10.1063/1.2925792 (Pubitemid 351733988)
-
(2008)
Journal of Chemical Physics
, vol.128
, Issue.19
, pp. 194506
-
-
Markland, T.E.1
Habershon, S.2
Manolopoulos, D.E.3
|