-
2
-
-
33646371255
-
-
PRLTAO 0031-9007 10.1103/PhysRevLett.96.166801.
-
B. Kozinsky and N. Marzari, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.96.166801 96, 166801 (2006).
-
(2006)
Phys. Rev. Lett.
, vol.96
, pp. 166801
-
-
Kozinsky, B.1
Marzari, N.2
-
3
-
-
33644887769
-
-
PRLTAO 0031-9007 10.1103/PhysRevLett.96.095504.
-
K. Leung, S. B. Rempe, and C. D. Lorenz, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.96.095504 96, 095504 (2006).
-
(2006)
Phys. Rev. Lett.
, vol.96
, pp. 095504
-
-
Leung, K.1
Rempe, S.B.2
Lorenz, C.D.3
-
4
-
-
0037181053
-
-
JACSAT 0002-7863.
-
M. Nyman, A. Tripathi, J. B. Parise, R. S. Maxwell, and T. M. Nenoff, J. Am. Chem. Soc. JACSAT 0002-7863 124, 1704 (2002).
-
(2002)
J. Am. Chem. Soc.
, vol.124
, pp. 1704
-
-
Nyman, M.1
Tripathi, A.2
Parise, J.B.3
Maxwell, R.S.4
Nenoff, T.M.5
-
6
-
-
25844502042
-
-
BIOJAU 0006-3495 10.1529/biophysj.105.065946.
-
C. Peter and G. Hummer, Biophys. J. BIOJAU 0006-3495 10.1529/biophysj. 105.065946 89, 2222 (2005).
-
(2005)
Biophys. J.
, vol.89
, pp. 2222
-
-
Peter, C.1
Hummer, G.2
-
7
-
-
33646753161
-
-
SCIEAS 0036-8075 10.1126/science.1126298.
-
J. K. Holt, H. G. Park, Y. M. Wang, M. Stadermann, A. B. Artyukhin, C. P. Grigoropoulos, A. Noy, and O. Bakajin, Science SCIEAS 0036-8075 10.1126/science.1126298 312, 1034 (2006).
-
(2006)
Science
, vol.312
, pp. 1034
-
-
Holt, J.K.1
Park, H.G.2
Wang, Y.M.3
Stadermann, M.4
Artyukhin, A.B.5
Grigoropoulos, C.P.6
Noy, A.7
Bakajin, O.8
-
8
-
-
0347988239
-
-
SCIEAS 0036-8075 10.1126/science.1092048.
-
B. J. Hinds, N. Chopra, T. Rantell, R. Andrews, V. Gavalas, and L. G. Bachas, Science SCIEAS 0036-8075 10.1126/science.1092048 303, 62 (2004).
-
(2004)
Science
, vol.303
, pp. 62
-
-
Hinds, B.J.1
Chopra, N.2
Rantell, T.3
Andrews, R.4
Gavalas, V.5
Bachas, L.G.6
-
9
-
-
33748032743
-
-
JACSAT 0002-7863.
-
Y.-B. Jiang, N. Liu, H. Gerung, J. L. Cecchi, and C. J. Brinker, J. Am. Chem. Soc. JACSAT 0002-7863 128, 11018 (2006).
-
(2006)
J. Am. Chem. Soc.
, vol.128
, pp. 11018
-
-
Jiang, Y.-B.1
Liu, N.2
Gerung, H.3
Cecchi, J.L.4
Brinker, C.J.5
-
10
-
-
0001433702
-
-
PRBMDO 0163-1829 10.1103/PhysRevB.24.7412.
-
L. Kleinman, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.24.7412 24, 7412 (1981).
-
(1981)
Phys. Rev. B
, vol.24
, pp. 7412
-
-
Kleinman, L.1
-
11
-
-
0001786236
-
-
PRLAAZ 1364-5021.
-
S. W. de Leeuw, J. W. Perram, and E. R. Smith, Proc. R. Soc. London, Ser. A PRLAAZ 1364-5021 373, 27 (1980).
-
(1980)
Proc. R. Soc. London, Ser. A
, vol.373
, pp. 27
-
-
De Leeuw, S.W.1
Perram, J.W.2
Smith, E.R.3
-
13
-
-
0000203611
-
-
MOPHAM 0026-8976 10.1080/00268979200102671.
-
V. R. Saunders, C. Freyria-Fava, R. Dovesi, L. Salasco, and C. Roetti, Mol. Phys. MOPHAM 0026-8976 10.1080/00268979200102671 77, 629 (1992).
-
(1992)
Mol. Phys.
, vol.77
, pp. 629
-
-
Saunders, V.R.1
Freyria-Fava, C.2
Dovesi, R.3
Salasco, L.4
Roetti, C.5
-
14
-
-
24944491231
-
-
CPCHFT 1439-4235 10.1002/cphc.200500006.
-
P. Hunt and M. Sprik, ChemPhysChem CPCHFT 1439-4235 10.1002/cphc. 200500006 6, 1805 (2005).
-
(2005)
ChemPhysChem
, vol.6
, pp. 1805
-
-
Hunt, P.1
Sprik, M.2
-
15
-
-
17444417473
-
-
JPCBFK 1089-5647 10.1021/jp0455879.
-
J. Blumberger and M. Sprik, J. Phys. Chem. B JPCBFK 1089-5647 10.1021/jp0455879 109, 6793 (2005).
-
(2005)
J. Phys. Chem. B
, vol.109
, pp. 6793
-
-
Blumberger, J.1
Sprik, M.2
-
16
-
-
1642276658
-
-
JACSAT 0002-7863 10.1021/ja0390754.
-
J. Blumberger, L. Bernasconi, I. Tavernelli, R. Vuilleumier, and M. Sprik, J. Am. Chem. Soc. JACSAT 0002-7863 10.1021/ja0390754 126, 3928 (2004).
-
(2004)
J. Am. Chem. Soc.
, vol.126
, pp. 3928
-
-
Blumberger, J.1
Bernasconi, L.2
Tavernelli, I.3
Vuilleumier, R.4
Sprik, M.5
-
17
-
-
24844469003
-
-
PRBMDO 0163-1829 10.1103/PhysRevB.3.1215.
-
N. D. Lang and W. Kohn, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.3.1215 3, 1215 (1971).
-
(1971)
Phys. Rev. B
, vol.3
, pp. 1215
-
-
Lang, N.D.1
Kohn, W.2
-
18
-
-
0035933991
-
-
JCPSA6 0021-9606 10.1063/1.1379327.
-
A. Y. Lozovoi, A. Alavi, J. Kohanoff, and R. M. Lynden-Bell, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.1379327 115, 1661 (2001).
-
(2001)
J. Chem. Phys.
, vol.115
, pp. 1661
-
-
Lozovoi, A.Y.1
Alavi, A.2
Kohanoff, J.3
Lynden-Bell, R.M.4
-
19
-
-
0001671054
-
-
PRBMDO 0163-1829 10.1103/PhysRevB.51.4014.
-
G. Makov and M. C. Payne, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.51.4014 51, 4014 (1995).
-
(1995)
Phys. Rev. B
, vol.51
, pp. 4014
-
-
Makov, G.1
Payne, M.C.2
-
20
-
-
0001481240
-
-
PRLTAO 0031-9007 10.1103/PhysRevLett.84.1942.
-
P. A. Schultz, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.84. 1942 84, 1942 (2000).
-
(2000)
Phys. Rev. Lett.
, vol.84
, pp. 1942
-
-
Schultz, P.A.1
-
21
-
-
0002070180
-
-
JPCSAW 0022-3697 10.1016/0022-3697(75)90115-8.
-
R. N. Euwema and G. T. Surratt, J. Phys. Chem. Solids JPCSAW 0022-3697 10.1016/0022-3697(75)90115-8 36, 67 (1975).
-
(1975)
J. Phys. Chem. Solids
, vol.36
, pp. 67
-
-
Euwema, R.N.1
Surratt, G.T.2
-
24
-
-
0000269031
-
-
JPCBFK 1089-5647 10.1021/jp964037a.
-
G. Hummer, L. R. Pratt, A. E. Garcia, B. J. Berne, and S. W. Rick, J. Phys. Chem. B JPCBFK 1089-5647 10.1021/jp964037a 101, 3017 (1997).
-
(1997)
J. Phys. Chem. B
, vol.101
, pp. 3017
-
-
Hummer, G.1
Pratt, L.R.2
Garcia, A.E.3
Berne, B.J.4
Rick, S.W.5
-
26
-
-
0000078301
-
-
JCPSA6 0021-9606 10.1063/1.473800.
-
H. S. Ashbaugh and R. H. Wood, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.473800 106, 8135 (1997).
-
(1997)
J. Chem. Phys.
, vol.106
, pp. 8135
-
-
Ashbaugh, H.S.1
Wood, R.H.2
-
32
-
-
39349094900
-
-
Computer Simulation of Liquids (Oxford University Press, New York).
-
M. P. Allen and D. J. Tildesley, Computer Simulation of Liquids (Oxford University Press, New York, 1987).
-
(1987)
-
-
Allen, M.P.1
Tildesley, D.J.2
-
33
-
-
0028133296
-
-
BICIAZ 0301-4622 10.1016/0301-4622(94)00051-4, () and references therein.
-
Y. Marcus, Biophys. Chem. BICIAZ 0301-4622 10.1016/0301-4622(94)00051-4 51, 111 (1994) and references therein.
-
(1994)
Biophys. Chem.
, vol.51
, pp. 111
-
-
Marcus, Y.1
-
34
-
-
0000301294
-
-
JPCAFH 1089-5639 10.1021/jp982638r.
-
M. D. Tissandier, K. A. Cowen, W. Y. Feng, E. Gundlach, M. H. Cohen, A. D. Earhart, J. V. Coe, and T. R. Tuttle, J. Phys. Chem. A JPCAFH 1089-5639 10.1021/jp982638r 102, 7787 (1998).
-
(1998)
J. Phys. Chem. A
, vol.102
, pp. 7787
-
-
Tissandier, M.D.1
Cowen, K.A.2
Feng, W.Y.3
Gundlach, E.4
Cohen, M.H.5
Earhart, A.D.6
Coe, J.V.7
Tuttle, T.R.8
-
35
-
-
0002238020
-
-
JPCHAX 0022-3654 10.1021/j100180a010, (), and references therein.
-
L. R. Pratt, J. Phys. Chem. JPCHAX 0022-3654 10.1021/j100180a010 96, 25 (1992), and references therein.
-
(1992)
J. Phys. Chem.
, vol.96
, pp. 25
-
-
Pratt, L.R.1
-
38
-
-
0001760319
-
-
MOPHAM 0026-8976 10.1080/002689797169916.
-
V. P. Sokhan and D. J. Tildesley, Mol. Phys. MOPHAM 0026-8976 10.1080/002689797169916 92, 625 (1997).
-
(1997)
Mol. Phys.
, vol.92
, pp. 625
-
-
Sokhan, V.P.1
Tildesley, D.J.2
-
39
-
-
0037123079
-
-
JPCBFK 1089-5647 10.1021/jp011853w.
-
L. X. Dang and T.-M. Chang, J. Phys. Chem. B JPCBFK 1089-5647 10.1021/jp011853w 106, 235 (2002).
-
(2002)
J. Phys. Chem. B
, vol.106
, pp. 235
-
-
Dang, L.X.1
Chang, T.-M.2
-
40
-
-
0000020246
-
-
For the recently devised TIP5P force field [, JCPSA6 0021-9606, ()]; however, this contribution is quite different from the more widely used SPC/E or TIP3P/TIP4P series.
-
For the recently devised TIP5P force field [M. W. Mahoney and W. L. Jorgensen, J. Chem. Phys. JCPSA6 0021-9606 112, 8910 (2000)]; however, this contribution is quite different from the more widely used SPC/E or TIP3P/TIP4P series.
-
(2000)
J. Chem. Phys.
, vol.112
, pp. 8910
-
-
Mahoney, M.W.1
Jorgensen, W.L.2
-
41
-
-
33748135627
-
-
PRBMDO 0163-1829 10.1103/PhysRevB.74.073414.
-
P. C. Rusu and G. Brocks, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.74.073414 74, 073414 (2006).
-
(2006)
Phys. Rev. B
, vol.74
, pp. 073414
-
-
Rusu, P.C.1
Brocks, G.2
-
43
-
-
39349116581
-
-
Thermodynamics (North-Holland, Amsterdam), Cha.
-
E. A. Guggenheim, Thermodynamics (North-Holland, Amsterdam, 1967), Chap..
-
(1967)
-
-
Guggenheim, E.A.1
-
44
-
-
4243690324
-
-
PRBMDO 0163-1829 10.1103/PhysRevB.56.12847.
-
N. Marzari and D. Vanderbilt, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.56.12847 56, 12847 (1997).
-
(1997)
Phys. Rev. B
, vol.56
, pp. 12847
-
-
Marzari, N.1
Vanderbilt, D.2
-
45
-
-
0001587957
-
-
PRBMDO 0163-1829 10.1103/PhysRevB.61.10040.
-
G. Berghold, C. J. Mundy, A. H. Romero, J. Hutter, and M. Parrinello, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.61.10040 61, 10040 (2000).
-
(2000)
Phys. Rev. B
, vol.61
, pp. 10040
-
-
Berghold, G.1
Mundy, C.J.2
Romero, A.H.3
Hutter, J.4
Parrinello, M.5
-
46
-
-
0001570192
-
-
JPCBFK 1089-5647 10.1021/jp973207w.
-
J. Åqvist, and T. Hansson, J. Phys. Chem. B JPCBFK 1089-5647 10.1021/jp973207w 102, 3837 (1998).
-
(1998)
J. Phys. Chem. B
, vol.102
, pp. 3837
-
-
Åqvist, J.1
Hansson, T.2
-
47
-
-
0001286784
-
-
JPCBFK 1089-5647 10.1021/jp980145g.
-
G. Hummer, L. R. Pratt, A. E. Garcia, S. Garde, B. J. Berne, and S. W. Rick, J. Phys. Chem. B JPCBFK 1089-5647 10.1021/jp980145g 102, 3841 (1998).
-
(1998)
J. Phys. Chem. B
, vol.102
, pp. 3841
-
-
Hummer, G.1
Pratt, L.R.2
Garcia, A.E.3
Garde, S.4
Berne, B.J.5
Rick, S.W.6
-
48
-
-
25744460922
-
-
PRBMDO 0163-1829 10.1103/PhysRevB.50.17953.
-
P. E. Blöchl, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.50. 17953 50, 17953 (1994).
-
(1994)
Phys. Rev. B
, vol.50
, pp. 17953
-
-
Blöchl, P.E.1
-
49
-
-
0011236321
-
-
The VASP implementation is discussed in, PRBMDO 0163-1829.
-
The VASP implementation is discussed in G. Kresse and D. Joubert, Phys. Rev. B PRBMDO 0163-1829 59, 1758 (1999).
-
(1999)
Phys. Rev. B
, vol.59
, pp. 1758
-
-
Kresse, G.1
Joubert, D.2
-
50
-
-
0009485123
-
-
JCPSA6 0021-9606 10.1063/1.477923.
-
G. J. Martyna and M. E. Tuckerman, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.477923 110, 2810 (1999).
-
(1999)
J. Chem. Phys.
, vol.110
, pp. 2810
-
-
Martyna, G.J.1
Tuckerman, M.E.2
-
52
-
-
39349116917
-
-
Classical Electrodynamics (Wiley, New York), Cha.
-
J. D. Jackson, Classical Electrodynamics (Wiley, New York, 1975), Chap..
-
(1975)
-
-
Jackson, J.D.1
-
53
-
-
0001631858
-
-
Theoretical Chemistry: Advances and Perspectives, edited by H. Eyring and D. Henderson (Academic, New York), Vol.
-
F. E. Harris, Theoretical Chemistry: Advances and Perspectives, edited by, H. Eyring, and, D. Henderson, (Academic, New York, 1975), Vol. 1, pp. 147.
-
(1975)
, vol.1
, pp. 147
-
-
Harris, F.E.1
-
56
-
-
0942268865
-
-
SCIEAS 0036-8075 10.1126/science.1092787.
-
I. F. W. Kuo and C. J. Mundy, Science SCIEAS 0036-8075 10.1126/science.1092787 303, 658 (2004).
-
(2004)
Science
, vol.303
, pp. 658
-
-
Kuo, I.F.W.1
Mundy, C.J.2
-
57
-
-
31544446315
-
-
JPCAFH 1089-5639 10.1021/jp0535947.
-
M. J. McGrath, J. I. Siepmann, I. F. W. Kuo, C. J. Mundy, I. VandeVondele, J. Hutter, F. Mohamed, and M. Krack, J. Phys. Chem. A JPCAFH 1089-5639 10.1021/jp0535947 110, 640 (2006).
-
(2006)
J. Phys. Chem. A
, vol.110
, pp. 640
-
-
McGrath, M.J.1
Siepmann, J.I.2
Kuo, I.F.W.3
Mundy, C.J.4
Vandevondele, I.5
Hutter, J.6
Mohamed, F.7
Krack, M.8
-
58
-
-
2442537377
-
-
PRBMDO 0163-1829 10.1103/PhysRevB.54.11169, (), Comput. Mater. Sci. CMMSEM 0927-0256 10.1016/0927-0256(96)00008-0 6, 15 (1996).
-
G. Kresse and J. Furthmüller, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.54.11169 54, 11169 (1996), G. Kresse and J. Furthmüller, Comput. Mater. Sci. CMMSEM 0927-0256 10.1016/0927-0256(96)00008-0 6, 15 (1996).
-
(1996)
Phys. Rev. B
, vol.54
, pp. 11169
-
-
Kresse, G.1
Furthmüller, J.2
Kresse, G.3
Furthmüller, J.4
-
59
-
-
20544463457
-
-
PRBMDO 0163-1829 10.1103/PhysRevB.41.7892.
-
D. Vanderbilt, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.41.7892 41, 7892 (1990).
-
(1990)
Phys. Rev. B
, vol.41
, pp. 7892
-
-
Vanderbilt, D.1
-
60
-
-
33645898818
-
-
PRBMDO 0163-1829 10.1103/PhysRevB.45.13244.
-
J. P. Perdew and Y. Wang, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.45.13244 45, 13244 (1992).
-
(1992)
Phys. Rev. B
, vol.45
, pp. 13244
-
-
Perdew, J.P.1
Wang, Y.2
-
63
-
-
0942288567
-
-
JCPSA6 0021-9606 10.1063/1.1630560.
-
J. C. Grossman, E. Schwegler, E. W. Draeger, F. Gygi, and G. Galli, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.1630560 120, 300 (2004).
-
(2004)
J. Chem. Phys.
, vol.120
, pp. 300
-
-
Grossman, J.C.1
Schwegler, E.2
Draeger, E.W.3
Gygi, F.4
Galli, G.5
-
64
-
-
22944439420
-
-
JCPSA6 0021-9606 10.1063/1.1828433.
-
J. VandeVondele, F. Mohamed, M. Krack, J. Hutter, M. Sprik, and M. Parrinello, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.1828433 122, 014515 (2005).
-
(2005)
J. Chem. Phys.
, vol.122
, pp. 014515
-
-
Vandevondele, J.1
Mohamed, F.2
Krack, M.3
Hutter, J.4
Sprik, M.5
Parrinello, M.6
-
66
-
-
22544463961
-
-
JCPSA6 0021-9606 10.1063/1.1940033.
-
P. Paricaud, M. Predota, A. A. Chialvo, and P. T. Cummings, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.1940033 122, 244511 (2005).
-
(2005)
J. Chem. Phys.
, vol.122
, pp. 244511
-
-
Paricaud, P.1
Predota, M.2
Chialvo, A.A.3
Cummings, P.T.4
-
67
-
-
33947596429
-
-
JCOMEL 0953-8984 10.1088/0953-8984/19/3/036215.
-
A. Ferretti, A. Calzolari, B. Bonferroni, and R. Di Felice, J. Phys.: Condens. Matter JCOMEL 0953-8984 10.1088/0953-8984/19/3/036215 19, 036215 (2007).
-
(2007)
J. Phys.: Condens. Matter
, vol.19
, pp. 036215
-
-
Ferretti, A.1
Calzolari, A.2
Bonferroni, B.3
Di Felice, R.4
-
68
-
-
2342608969
-
-
Using quasi-chemical methods, GGA functionals have been shown to yield accurate hydration free energies. See, ()
-
Using quasi-chemical methods, GGA functionals have been shown to yield accurate hydration free energies. See S. B. Rempe, D. Asthagiri, and L. R. Pratt, Phys. Chem. Chem. Phys. 6, 1966 (2004)
-
(2004)
Phys. Chem. Chem. Phys.
, vol.6
, pp. 1966
-
-
Rempe, S.B.1
Asthagiri, D.2
Pratt, L.R.3
|