-
4
-
-
84866983386
-
-
JCPSA6 0021-9606 10.1063/1.4754130
-
J. Klimeš and A. Michaelides, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.4754130 137, 120901 (2012).
-
(2012)
J. Chem. Phys.
, vol.137
, pp. 120901
-
-
Klimeš, J.1
Michaelides, A.2
-
6
-
-
0037039330
-
Anchoring the water dimer potential energy surface with explicitly correlated computations and focal point analyses
-
DOI 10.1063/1.1408302
-
G. S. Tschumper, M. Leininger, B. Hoffman, E. Valeev, H. F. Schaefer, and M. Quack, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.1408302 116, 690 (2002). (Pubitemid 34064601)
-
(2002)
Journal of Chemical Physics
, vol.116
, Issue.2
, pp. 690-701
-
-
Tschumper, G.S.1
Leininger, M.L.2
Hoffman, B.C.3
Valeev, E.F.4
Schaefer III, H.F.5
Quack, M.6
-
7
-
-
64849103650
-
-
JPCAFH 1089-5639 10.1021/jp8105919
-
D. M. Bates and G. S. Tschumper, J. Phys. Chem. A JPCAFH 1089-5639 10.1021/jp8105919 113, 3555 (2009).
-
(2009)
J. Phys. Chem. A
, vol.113
, pp. 3555
-
-
Bates, D.M.1
Tschumper, G.S.2
-
8
-
-
26544447599
-
-
JCPSA6 0021-9606 10.1063/1.465574
-
K. Laasonen, M. Sprik, M. Parrinello, and R. Car, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.465574 99, 9080 (1993).
-
(1993)
J. Chem. Phys.
, vol.99
, pp. 9080
-
-
Laasonen, K.1
Sprik, M.2
Parrinello, M.3
Car, R.4
-
9
-
-
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
-
10
-
-
78751546212
-
-
JCPSA6 0021-9606 10.1063/1.3521268
-
J. Wang, G. Román-Pérez, J. M. Soler, E. Artacho, and M. V. Fernández-Serra, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.3521268 134, 024516 (2011).
-
(2011)
J. Chem. Phys.
, vol.134
, pp. 024516
-
-
Wang, J.1
Román-Pérez, G.2
Soler, J.M.3
Artacho, E.4
Fernández-Serra, M.V.5
-
11
-
-
84883203223
-
-
Ph.D. thesis, University of Cambridge
-
A. P. Bartók, Ph.D. thesis, University of Cambridge, 2010.
-
(2010)
-
-
Bartók, A.P.1
-
12
-
-
77950441864
-
-
PRLTAO 0031-9007 10.1103/PhysRevLett.104.136403
-
A. P. Bartók, M. C. Payne, R. Kondor, and G. Csányi, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.104.136403 104, 136403 (2010).
-
(2010)
Phys. Rev. Lett.
, vol.104
, pp. 136403
-
-
Bartók, A.P.1
Payne, M.C.2
Kondor, R.3
Csányi, G.4
-
13
-
-
84878571921
-
-
PRBMDO 1098-0121 10.1103/PhysRevB.87.184115
-
A. P. Bartók, R. Kondor, and G. Csányi, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.87.184115 87, 184115 (2013).
-
(2013)
Phys. Rev. B
, vol.87
, pp. 184115
-
-
Bartók, A.P.1
Kondor, R.2
Csányi, G.3
-
14
-
-
84856512353
-
-
PRLTAO 0031-9007 10.1103/PhysRevLett.108.058301
-
M. Rupp, A. Tkatchenko, K.-R. Müller, and O. A. von Lilienfeld, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.108.058301 108, 058301 (2012).
-
(2012)
Phys. Rev. Lett.
, vol.108
, pp. 058301
-
-
Rupp, M.1
Tkatchenko, A.2
Müller, K.-R.3
Von Lilienfeld, O.A.4
-
15
-
-
0348031808
-
-
JCPSA6 0021-9606 10.1063/1.466846
-
S. S. Xantheas, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.466846 100, 7523 (1994).
-
(1994)
J. Chem. Phys.
, vol.100
, pp. 7523
-
-
Xantheas, S.S.1
-
17
-
-
78649764773
-
-
JCPSA6 0021-9606 10.1063/1.3373815
-
F.-F. Wang, G. R. Jenness, W. A. Al-Saidi, and K. D. Jordan, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.3373815 132, 134303 (2010).
-
(2010)
J. Chem. Phys.
, vol.132
, pp. 134303
-
-
Wang, F.-F.1
Jenness, G.R.2
Al-Saidi, W.A.3
Jordan, K.D.4
-
18
-
-
1842530862
-
-
JCPSA6 0021-9606 10.1063/1.1645777
-
N. Goldman and R. J. Saykally, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.1645777 120, 4777 (2004).
-
(2004)
J. Chem. Phys.
, vol.120
, pp. 4777
-
-
Goldman, N.1
Saykally, R.J.2
-
21
-
-
18344379950
-
-
PRLTAO 0031-9007 10.1103/PhysRevLett.82.3308
-
P. L. Silvestrelli and M. Parrinello, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.82.3308 82, 3308 (1999).
-
(1999)
Phys. Rev. Lett.
, vol.82
, pp. 3308
-
-
Silvestrelli, P.L.1
Parrinello, M.2
-
22
-
-
80054950214
-
-
PRLTAO 0031-9007 10.1103/PhysRevLett.107.185701
-
B. Santra, J. Klimeš, D. Alfè, A. Tkatchenko, B. Slater, A. Michaelides, R. Car, and M. Scheffler, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.107.185701 107, 185701 (2011).
-
(2011)
Phys. Rev. Lett.
, vol.107
, pp. 185701
-
-
Santra, B.1
Klimeš, J.2
Alfè, D.3
Tkatchenko, A.4
Slater, B.5
Michaelides, A.6
Car, R.7
Scheffler, M.8
-
23
-
-
71949131583
-
-
JCPSA6 0021-9606 10.1063/1.3263604
-
J. R. Hammond, N. Govind, K. Kowalski, J. Autschbach, and S. S. Xantheas, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.3263604 131, 214103 (2009).
-
(2009)
J. Chem. Phys.
, vol.131
, pp. 214103
-
-
Hammond, J.R.1
Govind, N.2
Kowalski, K.3
Autschbach, J.4
Xantheas, S.S.5
-
26
-
-
33847673546
-
Predictions of the properties of water from first principles
-
DOI 10.1126/science.1136371
-
R. Bukowski, K. Szalewicz, G. C. Groenenboom, and A. van der Avoird, Science SCIEAS 0036-8075 10.1126/science.1136371 315, 1249 (2007). (Pubitemid 46364257)
-
(2007)
Science
, vol.315
, Issue.5816
, pp. 1249-1252
-
-
Bukowski, R.1
Szalewicz, K.2
Groenenboom, G.C.3
Van Der Avoird, A.4
-
28
-
-
0004016501
-
-
JCPSA6 0021-9606 10.1063/1.445869
-
W. L. Jorgensen, J. Chandrasekhar, J. D. Madura, R. W. Impey, and M. L. Klein, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.445869 79, 926 (1983).
-
(1983)
J. Chem. Phys.
, vol.79
, pp. 926
-
-
Jorgensen, W.L.1
Chandrasekhar, J.2
Madura, J.D.3
Impey, R.W.4
Klein, M.L.5
-
29
-
-
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. JCPSA6 0021-9606 10.1063/1.1447904 116, 5115 (2002). (Pubitemid 34923870)
-
(2002)
Journal of Chemical Physics
, vol.116
, Issue.12
, pp. 5115-5124
-
-
Burnham, C.J.1
Xantheas, S.S.2
-
30
-
-
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. JCPSA6 0021-9606 10.1063/1.2837299 128, 074506 (2008). (Pubitemid 351304958)
-
(2008)
Journal of Chemical Physics
, vol.128
, Issue.7
, pp. 074506
-
-
Fanourgakis, G.S.1
Xantheas, S.S.2
-
31
-
-
42449113440
-
The vibrational proton potential in bulk liquid water and ice
-
DOI 10.1063/1.2895750
-
C. J. Burnham, D. J. Anick, P. K. Mankoo, and G. F. Reiter, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.2895750 128, 154519 (2008). (Pubitemid 351574665)
-
(2008)
Journal of Chemical Physics
, vol.128
, Issue.15
, pp. 154519
-
-
Burnham, C.J.1
Anick, D.J.2
Mankoo, P.K.3
Reiter, G.F.4
-
32
-
-
75749150144
-
-
10.1063/1.3276460
-
R. Kumar, F.-F. Wang, G. R. Jenness, and K. D. Jordan, J. Chem. Phys. 10.1063/1.3276460 132, 014309 (2010).
-
(2010)
J. Chem. Phys.
, vol.132
, pp. 014309
-
-
Kumar, R.1
Wang, F.-F.2
Jenness, G.R.3
Jordan, K.D.4
-
33
-
-
79952529348
-
-
JCPSA6 0021-9606 10.1063/1.3554905
-
Y. Wang, X. Huang, B. C. Shepler, B. J. Braams, and J. M. Bowman, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.3554905 134, 094509 (2011).
-
(2011)
J. Chem. Phys.
, vol.134
, pp. 094509
-
-
Wang, Y.1
Huang, X.2
Shepler, B.C.3
Braams, B.J.4
Bowman, J.M.5
-
34
-
-
84863833785
-
-
JACSAT 0002-7863 10.1021/ja304528m
-
Y. Wang, V. Babin, J. M. Bowman, and F. Paesani, J. Am. Chem. Soc. JACSAT 0002-7863 10.1021/ja304528m 134, 11116 (2012).
-
(2012)
J. Am. Chem. Soc.
, vol.134
, pp. 11116
-
-
Wang, Y.1
Babin, V.2
Bowman, J.M.3
Paesani, F.4
-
37
-
-
0031094323
-
-
JCPSA6 0021-9606 10.1063/1.473987
-
H. Partridge and D. Schwenke, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.473987 106, 4618 (1997).
-
(1997)
J. Chem. Phys.
, vol.106
, pp. 4618
-
-
Partridge, H.1
Schwenke, D.2
-
38
-
-
65249084498
-
-
JCPSA6 0021-9606 10.1063/1.3112403
-
A. Shank, Y. Wang, A. Kaledin, B. J. Braams, and J. M. Bowman, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.3112403 130, 144314 (2009).
-
(2009)
J. Chem. Phys.
, vol.130
, pp. 144314
-
-
Shank, A.1
Wang, Y.2
Kaledin, A.3
Braams, B.J.4
Bowman, J.M.5
-
39
-
-
41049086012
-
Investigation of the benzene-dimer potential energy surface: DFT/CCSD(T) correction scheme
-
DOI 10.1063/1.2890968
-
O. Bludský, M. Rubeš, P. Soldán, and P. Nachtigall, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.2890968 128, 114102 (2008). (Pubitemid 351423182)
-
(2008)
Journal of Chemical Physics
, vol.128
, Issue.11
, pp. 114102
-
-
Bludsky, O.1
Rubes, M.2
Soldan, P.3
Nachtigall, P.4
-
44
-
-
0037899660
-
-
JPCBFK 1520-6106 10.1021/jp027815+
-
P. Ren and J. Ponder, J. Phys. Chem. B JPCBFK 1520-6106 10.1021/jp027815+ 107, 5933 (2003).
-
(2003)
J. Phys. Chem. B
, vol.107
, pp. 5933
-
-
Ren, P.1
Ponder, J.2
-
45
-
-
4444375419
-
-
JPCBFK 1520-6106 10.1021/jp0484332
-
P. Ren and J. W. Ponder, J. Phys. Chem. B JPCBFK 1520-6106 10.1021/jp0484332 108, 13427 (2004).
-
(2004)
J. Phys. Chem. B
, vol.108
, pp. 13427
-
-
Ren, P.1
Ponder, J.W.2
-
46
-
-
84863514756
-
-
JCPSA6 0021-9606 10.1063/1.4730035
-
M. J. Gillan, F. R. Manby, M. D. Towler, and D. Alfè, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.4730035 136, 244105 (2012).
-
(2012)
J. Chem. Phys.
, vol.136
, pp. 244105
-
-
Gillan, M.J.1
Manby, F.R.2
Towler, M.D.3
Alfè, D.4
-
47
-
-
84859382732
-
-
1759-0876 10.1002/wcms.82
-
H.-J. Werner, P. J. Knowles, G. Knizia, F. R. Manby, and M. Schuetz, Wiley Interdiscip. Rev.: Comput. Mol. Sci. 1759-0876 10.1002/wcms.82 2, 242 (2012).
-
(2012)
Wiley Interdiscip. Rev.: Comput. Mol. Sci.
, vol.2
, pp. 242
-
-
Werner, H.-J.1
Knowles, P.J.2
Knizia, G.3
Manby, F.R.4
Schuetz, M.5
-
48
-
-
84871688953
-
-
JCPSA6 0021-9606 10.1063/1.4736712
-
Z. Ma, Y. Zhang, and M. E. Tuckerman, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.4736712 137, 044506 (2012).
-
(2012)
J. Chem. Phys.
, vol.137
, pp. 044506
-
-
Ma, Z.1
Zhang, Y.2
Tuckerman, M.E.3
-
50
-
-
32044436959
-
Explicitly correlated second-order perturbation theory using density fitting and local approximations
-
DOI 10.1063/1.2150817, 054114
-
H.-J. Werner and F. R. Manby, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.2150817 124, 054114 (2006). (Pubitemid 43202676)
-
(2006)
Journal of Chemical Physics
, vol.124
, Issue.5
, pp. 1-12
-
-
Werner, H.-J.1
Manby, F.R.2
-
51
-
-
37149036190
-
A simple and efficient CCSD(T)-F12 approximation
-
DOI 10.1063/1.2817618
-
T. B. Adler, G. Knizia, and H.-J. Werner, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.2817618 127, 221106 (2007). (Pubitemid 350262191)
-
(2007)
Journal of Chemical Physics
, vol.127
, Issue.22
, pp. 221106
-
-
Adler, T.B.1
Knizia, G.2
Werner, H.-J.3
-
52
-
-
77951680464
-
-
JCPSA6 0021-9606 10.1063/1.3382344
-
S. Grimme, J. Antony, S. Ehrlich, and H. Krieg, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.3382344 132, 154104 (2010).
-
(2010)
J. Chem. Phys.
, vol.132
, pp. 154104
-
-
Grimme, S.1
Antony, J.2
Ehrlich, S.3
Krieg, H.4
-
53
-
-
20144380685
-
First principles methods using CASTEP
-
DOI 10.1524/zkri.220.5.567.65075
-
S. J. Clark, M. D. Segall, C. J. Pickard, P. J. Hasnip, M. I. J. Probert, K. Refson, and M. C. Payne, Z. Kristallogr. ZEKRDZ 0044-2968 10.1524/zkri.220.5.567.65075 220, 567 (2005). (Pubitemid 40778242)
-
(2005)
Zeitschrift fur Kristallographie
, vol.220
, Issue.5-6
, pp. 567-570
-
-
Clark, S.J.1
Segall, M.D.2
Pickard, C.J.3
Hasnip, P.J.4
Probert, M.I.J.5
Refson, K.6
Payne, M.C.7
-
54
-
-
0030190741
-
Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set
-
DOI 10.1016/0927-0256(96)00008-0, PII S0927025696000080
-
G. Kresse and J. Furthmüller, Comput. Mater. Sci. CMMSEM 0927-0256 10.1016/0927-0256(96)00008-0 6, 15 (1996). (Pubitemid 126412269)
-
(1996)
Computational Materials Science
, vol.6
, Issue.1
, pp. 15-50
-
-
Kresse, G.1
Furthmuller, J.2
-
55
-
-
25744460922
-
-
PRBMDO 1098-0121 10.1103/PhysRevB.50.17953
-
P. Blöchl, Phys. Rev. B Condens. Matter PRBMDO 1098-0121 10.1103/PhysRevB.50.17953 50, 17953 (1994).
-
(1994)
Phys. Rev. B Condens. Matter
, vol.50
, pp. 17953
-
-
Blöchl, P.1
-
56
-
-
36549103228
-
-
JCPSA6 0021-9606 10.1063/1.458133
-
B. J. Smith, D. J. Swanton, J. A. Pople, H. F. Schaefer, and L. Radom, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.458133 92, 1240 (1990).
-
(1990)
J. Chem. Phys.
, vol.92
, pp. 1240
-
-
Smith, B.J.1
Swanton, D.J.2
Pople, J.A.3
Schaefer, H.F.4
Radom, L.5
-
57
-
-
33745434474
-
Characterizing the potential energy surface of the water dimer with DFT: Failures of some popular functionals for hydrogen bonding
-
DOI 10.1021/jp0613889
-
J. A. Anderson and G. S. Tschumper, J. Phys. Chem. A JPCAFH 1089-5639 10.1021/jp0613889 110, 7268 (2006). (Pubitemid 43953026)
-
(2006)
Journal of Physical Chemistry A
, vol.110
, Issue.22
, pp. 7268-7271
-
-
Anderson, J.A.1
Tschumper, G.S.2
-
58
-
-
56849120545
-
-
JCPSA6 0021-9606 10.1063/1.3012573
-
B. Santra, A. Michaelides, M. Fuchs, A. Tkatchenko, C. Filippi, and M. Scheffler, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.3012573 129, 194111 (2008).
-
(2008)
J. Chem. Phys.
, vol.129
, pp. 194111
-
-
Santra, B.1
Michaelides, A.2
Fuchs, M.3
Tkatchenko, A.4
Filippi, C.5
Scheffler, M.6
-
59
-
-
0031028733
-
The water dipole moment in water clusters
-
DOI 10.1126/science.275.5301.814
-
J. K. Gregory, D. C. Clary, K. Liu, M. G. Brown, and R. J. Saykally, Science SCIEAS 0036-8075 10.1126/science.275.5301.814 275, 814 (1997). (Pubitemid 27074878)
-
(1997)
Science
, vol.275
, Issue.5301
, pp. 814-817
-
-
Gregory, J.K.1
Clary, D.C.2
Liu, K.3
Brown, M.G.4
Saykally, R.J.5
-
60
-
-
0000281759
-
-
JCPSA6 0021-9606 10.1063/1.478834
-
J. Kim, D. Majumdar, H. M. Lee, and K. S. Kim, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.478834 110, 9128 (1999).
-
(1999)
J. Chem. Phys.
, vol.110
, pp. 9128
-
-
Kim, J.1
Majumdar, D.2
Lee, H.M.3
Kim, K.S.4
-
62
-
-
69749109777
-
-
PRLTAO 0031-9007 10.1103/PhysRevLett.103.105701
-
C. G. C. Salzmann, P. G. P. Radaelli, E. E. Mayer, and J. L. J. Finney, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.103.105701 103, 105701 (2009).
-
(2009)
Phys. Rev. Lett.
, vol.103
, pp. 105701
-
-
Salzmann, C.G.C.1
Radaelli, P.G.P.2
Mayer, E.E.3
Finney, J.L.J.4
-
63
-
-
34547458530
-
Joint structure refinement of x-ray and neutron diffraction data on disordered materials: Application to liquid water
-
DOI 10.1088/0953-8984/19/33/335206, PII S0953898407461525
-
A. K. Soper, J. Phys.: Condens. Matter JCOMEL 0953-8984 10.1088/0953-8984/19/33/335206 19, 335206 (2007). (Pubitemid 47168257)
-
(2007)
Journal of Physics Condensed Matter
, vol.19
, Issue.33
, pp. 335206
-
-
Soper, A.K.1
-
64
-
-
36549091936
-
-
JCPSA6 0021-9606 10.1063/1.448153
-
E. Whalley, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.448153 81, 4087 (1984).
-
(1984)
J. Chem. Phys.
, vol.81
, pp. 4087
-
-
Whalley, E.1
-
65
-
-
0346735076
-
-
JCPSA6 0021-9606 10.1063/1.1749327
-
J. D. Bernal and R. H. Fowler, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.1749327 1, 515 (1933).
-
(1933)
J. Chem. Phys.
, vol.1
, pp. 515
-
-
Bernal, J.D.1
Fowler, R.H.2
-
66
-
-
84857852424
-
-
PRLTAO 0031-9007 10.1103/PhysRevLett.108.105502
-
É. D. Murray and G. Galli, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.108.105502 108, 105502 (2012).
-
(2012)
Phys. Rev. Lett.
, vol.108
, pp. 105502
-
-
Murray, É.D.1
Galli, G.2
-
67
-
-
34247627604
-
Dynamical properties of liquid water from ab initio molecular dynamics performed in the complete basis set limit
-
DOI 10.1063/1.2718521
-
H.-S. Lee and M. E. Tuckerman, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.2718521 126, 164501 (2007). (Pubitemid 46685455)
-
(2007)
Journal of Chemical Physics
, vol.126
, Issue.16
, pp. 164501
-
-
Lee, H.-S.1
Tuckerman, M.E.2
-
68
-
-
20844450609
-
Static and dynamical properties of heavy water at ambient conditions from first-principles molecular dynamics
-
DOI 10.1063/1.1908913, 204510
-
P. Sit and N. Marzari, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.1908913 122, 204510 (2005). (Pubitemid 40858511)
-
(2005)
Journal of Chemical Physics
, vol.122
, Issue.20
, pp. 1-9
-
-
Sit, P.H.-L.1
Marzari, N.2
-
69
-
-
33750145288
-
Structure of liquid water at ambient temperature from ab initio molecular dynamics performed in the complete basis set limit
-
DOI 10.1063/1.2354158
-
H.-S. Lee and M. E. Tuckerman, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.2354158 125, 154507 (2006). (Pubitemid 44601814)
-
(2006)
Journal of Chemical Physics
, vol.125
, Issue.15
, pp. 154507
-
-
Lee, H.-S.1
Tuckerman, M.E.2
-
71
-
-
0034317110
-
High-quality X-ray scattering experiment on liquid water at ambient conditions
-
DOI 10.1063/1.1319614
-
G. L. Hura, J. M. Sorenson, R. M. Glaeser, and T. Head-Gordon, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.1319614 113, 9140 (2000). (Pubitemid 32033380)
-
(2000)
Journal of Chemical Physics
, vol.113
, Issue.20
, pp. 9140-9148
-
-
Hura, G.1
Sorenson, J.M.2
Glaeser, R.M.3
Head-Gordon, T.4
-
72
-
-
0037951763
-
-
PPCPFQ 1463-9076 10.1039/b301481a
-
G. L. Hura, D. Russo, R. M. Glaeser, T. Head-Gordon, M. Krack, and M. Parrinello, Phys. Chem. Chem. Phys. PPCPFQ 1463-9076 10.1039/b301481a 5, 1981 (2003).
-
(2003)
Phys. Chem. Chem. Phys.
, vol.5
, pp. 1981
-
-
Hura, G.L.1
Russo, D.2
Glaeser, R.M.3
Head-Gordon, T.4
Krack, M.5
Parrinello, M.6
-
73
-
-
49249086601
-
-
PRLTAO 0031-9007 10.1103/PhysRevLett.101.065502
-
A. K. Soper and C. J. Benmore, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.101.065502 101, 065502 (2008).
-
(2008)
Phys. Rev. Lett.
, vol.101
, pp. 065502
-
-
Soper, A.K.1
Benmore, C.J.2
-
74
-
-
18044384825
-
Temperature dependence of isotopic quantum effects in water
-
DOI 10.1103/PhysRevLett.94.047801, 047801
-
R. T. Hart, C. J. Benmore, J. C. Neuefeind, S. Kohara, B. Tomberli, and P. A. Egelstaff, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.94.047801 94, 047801 (2005). (Pubitemid 40607255)
-
(2005)
Physical Review Letters
, vol.94
, Issue.4
, pp. 1-4
-
-
Hart, R.T.1
Benmore, C.J.2
Neuefeind, J.3
Kohara, S.4
Tomberli, B.5
Egelstaff, P.A.6
-
75
-
-
0034662899
-
-
CMPHC2 0301-0104 10.1016/S0301-0104(00)00179-8
-
A. K. Soper, Chem. Phys. CMPHC2 0301-0104 10.1016/S0301-0104(00)00179-8 258, 121 (2000).
-
(2000)
Chem. Phys.
, vol.258
, pp. 121
-
-
Soper, A.K.1
-
76
-
-
46949097364
-
-
PRLTAO 0031-9007 10.1103/PhysRevLett.101.017801
-
J. A. Morrone and R. Car, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.101.017801 101, 017801 (2008).
-
(2008)
Phys. Rev. Lett.
, vol.101
, pp. 017801
-
-
Morrone, J.A.1
Car, R.2
-
77
-
-
36549095724
-
-
JCPSA6 0021-9606 10.1063/1.448641
-
R. A. Kuharski and P. J. Rossky, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.448641 82, 5164 (1985).
-
(1985)
J. Chem. Phys.
, vol.82
, pp. 5164
-
-
Kuharski, R.A.1
Rossky, P.J.2
-
78
-
-
0035935401
-
Quantum effects in liquid water: Path-integral simulations of a flexible and polarizable ab initio model
-
DOI 10.1063/1.1407287
-
H. A. Stern and B. J. Berne, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.1407287 115, 7622 (2001). (Pubitemid 33047857)
-
(2001)
Journal of Chemical Physics
, vol.115
, Issue.16
, pp. 7622-7628
-
-
Stern, H.A.1
Berne, B.J.2
-
79
-
-
36449006356
-
-
JCPSA6 0021-9606 10.1063/1.465445
-
B. Dünweg and K. Kremer, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.465445 99, 6983 (1993).
-
(1993)
J. Chem. Phys.
, vol.99
, pp. 6983
-
-
Dünweg, B.1
Kremer, K.2
-
80
-
-
6444220229
-
-
JPCBFK 1520-6106 10.1021/jp0477147
-
I. C. Yeh and G. Hummer, J. Phys. Chem. B JPCBFK 1520-6106 10.1021/jp0477147 108, 15873 (2004).
-
(2004)
J. Phys. Chem. B
, vol.108
, pp. 15873
-
-
Yeh, I.C.1
Hummer, G.2
-
81
-
-
0035249497
-
Isotope effect on the translational and rotational motion in liquid water and ammonia
-
DOI 10.1063/1.1340584
-
E. H. Hardy, A. Zygar, M. D. Zeidler, M. Holz, and F. D. Sacher, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.1340584 114, 3174 (2001). (Pubitemid 32253438)
-
(2001)
Journal of Chemical Physics
, vol.114
, Issue.7
, pp. 3174-3181
-
-
Hardy, E.H.1
Zygar, A.2
Zeidler, M.D.3
Holz, M.4
Sacher, F.D.5
-
82
-
-
80155147748
-
-
JCPSA6 0021-9606 10.1063/1.3651474
-
R. Jonchiere, A. P. Seitsonen, G. Ferlat, A. M. Saitta, and R. Vuilleumier, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.3651474 135, 154503 (2011).
-
(2011)
J. Chem. Phys.
, vol.135
, pp. 154503
-
-
Jonchiere, R.1
Seitsonen, A.P.2
Ferlat, G.3
Saitta, A.M.4
Vuilleumier, R.5
-
83
-
-
84879081294
-
-
JCPSA6 0021-9606 10.1063/1.4810882
-
D. Alfè, A. P. Bartók, G. Csányi, and M. J. Gillan, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.4810882 138, 221102 (2013).
-
(2013)
J. Chem. Phys.
, vol.138
, pp. 221102
-
-
Alfè, D.1
Bartók, A.P.2
Csányi, G.3
Gillan, M.J.4
-
85
-
-
0343017595
-
-
JCPSA6 0021-9606 10.1063/1.1676403
-
A. H. Narten and H. A. Levy, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.1676403 55, 2263 (1971).
-
(1971)
J. Chem. Phys.
, vol.55
, pp. 2263
-
-
Narten, A.H.1
Levy, H.A.2
-
86
-
-
0034316640
-
What can X-ray scattering tell us about the radial distribution functions of water?
-
DOI 10.1063/1.1319615
-
J. M. Sorenson, G. L. Hura, R. M. Glaeser, and T. Head-Gordon, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.1319615 113, 9149 (2000). (Pubitemid 32033381)
-
(2000)
Journal of Chemical Physics
, vol.113
, Issue.20
, pp. 9149-9161
-
-
Sorenson, J.M.1
Hura, G.2
Glaeser, R.M.3
Head-Gordon, T.4
-
88
-
-
77956293023
-
-
PNASA6 0027-8424 10.1073/pnas.1006599107
-
G. N. I. Clark, G. L. Hura, J. Teixeira, A. K. Soper, and T. Head-Gordon, Proc. Natl. Acad. Sci. U.S.A. PNASA6 0027-8424 10.1073/pnas.1006599107 107, 14003 (2010).
-
(2010)
Proc. Natl. Acad. Sci. U.S.A.
, vol.107
, pp. 14003
-
-
Clark, G.N.I.1
Hura, G.L.2
Teixeira, J.3
Soper, A.K.4
Head-Gordon, T.5
-
89
-
-
80455123669
-
-
PPCPFQ 1463-9076 10.1039/c1cp22804h
-
C. Huang, K. T. Wikfeldt, D. Nordlund, U. Bergmann, T. McQueen, J. Sellberg, L. G. M. Pettersson, and A. A. Nilsson, Phys. Chem. Chem. Phys. PPCPFQ 1463-9076 10.1039/c1cp22804h 13, 19997 (2011).
-
(2011)
Phys. Chem. Chem. Phys.
, vol.13
, pp. 19997
-
-
Huang, C.1
Wikfeldt, K.T.2
Nordlund, D.3
Bergmann, U.4
McQueen, T.5
Sellberg, J.6
Pettersson, L.G.M.7
Nilsson, A.A.8
-
91
-
-
79551691568
-
-
MOPHAM 0026-8976 10.1080/00268976.2010.520040
-
J. C. Neuefeind, C. J. Benmore, J. K. R. Weber, and D. Paschek, Mol. Phys. MOPHAM 0026-8976 10.1080/00268976.2010.520040 109, 279 (2011).
-
(2011)
Mol. Phys.
, vol.109
, pp. 279
-
-
Neuefeind, J.C.1
Benmore, C.J.2
Weber, J.K.R.3
Paschek, D.4
-
93
-
-
84867350973
-
-
PNASA6 0027-8424 10.1073/pnas.1210732109
-
L. B. Skinner, C. J. Benmore, B. Shyam, J. K. R. Weber, and J. B. Parise, Proc. Natl. Acad. Sci. U.S.A. PNASA6 0027-8424 10.1073/pnas.1210732109 109, 16463 (2012).
-
(2012)
Proc. Natl. Acad. Sci. U.S.A.
, vol.109
, pp. 16463
-
-
Skinner, L.B.1
Benmore, C.J.2
Shyam, B.3
Weber, J.K.R.4
Parise, J.B.5
-
94
-
-
0000711487
-
-
PRLTAO 0031-9007 10.1103/PhysRevLett.49.471
-
A. K. Soper and R. N. Silver, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.49.471 49, 471 (1982).
-
(1982)
Phys. Rev. Lett.
, vol.49
, pp. 471
-
-
Soper, A.K.1
Silver, R.N.2
-
97
-
-
80053524048
-
-
PRLTAO 0031-9007 10.1103/PhysRevLett.107.145501
-
A. Zeidler, P. S. Salmon, H. E. Fischer, J. C. Neuefeind, J. M. Simonson, H. Lemmel, H. Rauch, and T. E. Markland, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.107.145501 107, 145501 (2011).
-
(2011)
Phys. Rev. Lett.
, vol.107
, pp. 145501
-
-
Zeidler, A.1
Salmon, P.S.2
Fischer, H.E.3
Neuefeind, J.C.4
Simonson, J.M.5
Lemmel, H.6
Rauch, H.7
Markland, T.E.8
-
98
-
-
51049107909
-
-
JCPSA6 0021-9606 10.1063/1.2968550
-
M. M. Leetmaa, K. T. Wikfeldt, M. P. Ljungberg, M. M. Odelius, J. J. Swenson, A. A. Nilsson, and L. G. M. Pettersson, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.2968550 129, 084502 (2008).
-
(2008)
J. Chem. Phys.
, vol.129
, pp. 084502
-
-
Leetmaa, M.M.1
Wikfeldt, K.T.2
Ljungberg, M.P.3
Odelius, M.M.4
Swenson, J.J.5
Nilsson, A.A.6
Pettersson, L.G.M.7
-
99
-
-
66349096055
-
-
JPCBFK 1520-6106 10.1021/jp9007619
-
K. T. Wikfeldt, M. M. Leetmaa, M. P. Ljungberg, A. A. Nilsson, and L. G. M. Pettersson, J. Phys. Chem. B JPCBFK 1520-6106 10.1021/jp9007619 113, 6246 (2009).
-
(2009)
J. Phys. Chem. B
, vol.113
, pp. 6246
-
-
Wikfeldt, K.T.1
Leetmaa, M.M.2
Ljungberg, M.P.3
Nilsson, A.A.4
Pettersson, L.G.M.5
-
100
-
-
24944544628
-
Partial structure factors from disordered materials diffraction data: An approach using empirical potential structure refinement
-
DOI 10.1103/PhysRevB.72.104204, 104204
-
A. K. Soper, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.72.104204 72, 104204 (2005). (Pubitemid 43022362)
-
(2005)
Physical Review B - Condensed Matter and Materials Physics
, vol.72
, Issue.10
, pp. 1-12
-
-
Soper, A.K.1
|