-
2
-
-
0014148305
-
Life at high temperatures. Evolutionary, ecological, and biochemical significance of organisms living in hot springs is discussed
-
Brock TD (1967) Life at high temperatures. Evolutionary, ecological, and biochemical significance of organisms living in hot springs is discussed. Science 158(3804):1012-1019.
-
(1967)
Science
, vol.158
, Issue.3804
, pp. 1012-1019
-
-
Brock, T.D.1
-
3
-
-
0035931866
-
Life in extreme environments
-
Rothschild LJ, Mancinelli RL (2001) Life in extreme environments. Nature 409(6823):1092-1101.
-
(2001)
Nature
, vol.409
, Issue.6823
, pp. 1092-1101
-
-
Rothschild, L.J.1
Mancinelli, R.L.2
-
4
-
-
0037154883
-
Microbial activity at gigapascal pressures
-
Sharma A, et al. (2002) Microbial activity at gigapascal pressures. Science 295(5559):1514-1516.
-
(2002)
Science
, vol.295
, Issue.5559
, pp. 1514-1516
-
-
Sharma, A.1
-
5
-
-
0346735076
-
A theory of water and ionic solution, with particular reference to hydrogen and hydroxyl ions
-
Bernal JD, Fowler RH (1933) A theory of water and ionic solution, with particular reference to hydrogen and hydroxyl ions. J Chem Phys 1(8):515-548.
-
(1933)
J Chem Phys
, vol.1
, Issue.8
, pp. 515-548
-
-
Bernal, J.D.1
Fowler, R.H.2
-
6
-
-
0003621450
-
-
(Freeman, San Francisco), 3rd ed.
-
Pauling L (1970) General Chemistry (Freeman, San Francisco), 3rd ed.
-
(1970)
General Chemistry
-
-
Pauling, L.1
-
7
-
-
0031028733
-
The water dipole moment in water clusters
-
Gregory JK, Clary DC, Liu K, Brown MG, Saykally RJ (1997) The water dipole moment in water clusters. Science 275(5301):814-817.
-
(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
-
8
-
-
84866265918
-
Collective many-body van der Waals interactions in molecular systems
-
DiStasio RA, Jr, von Lilienfeld OA, Tkatchenko A (2012) Collective many-body van der Waals interactions in molecular systems. Proc Natl Acad Sci USA 109(37):14791-14795.
-
(2012)
Proc Natl Acad Sci USA
, vol.109
, Issue.37
, pp. 14791-14795
-
-
DiStasio, R.A.1
Von Lilienfeld, O.A.2
Tkatchenko, A.3
-
9
-
-
84900438300
-
Many-body van der Waals interactions in molecules and condensed matter
-
DiStasio RA, Jr, Gobre VV, Tkatchenko A (2014) Many-body van der Waals interactions in molecules and condensed matter. J Phys Condens Matter 26(21):213202.
-
(2014)
J Phys Condens Matter
, vol.26
, Issue.21
, pp. 213202
-
-
DiStasio, R.A.1
Gobre, V.V.2
Tkatchenko, A.3
-
10
-
-
51149211502
-
Improved simulation of liquid water by molecular dynamics
-
Stillinger FH, Rahman A (1974) Improved simulation of liquid water by molecular dynamics. J Chem Phys 60(4):1545-1557.
-
(1974)
J Chem Phys
, vol.60
, Issue.4
, pp. 1545-1557
-
-
Stillinger, F.H.1
Rahman, A.2
-
11
-
-
0035905815
-
Relationship between structural order and the anomalies of liquid water
-
Errington JR, Debenedetti PG (2001) Relationship between structural order and the anomalies of liquid water. Nature 409(6818):318-321.
-
(2001)
Nature
, vol.409
, Issue.6818
, pp. 318-321
-
-
Errington, J.R.1
Debenedetti, P.G.2
-
12
-
-
33847673546
-
Predictions of the properties of water from first principles
-
Bukowski R, Szalewicz K, Groenenboom GC, van der Avoird A (2007) Predictions of the properties of water from first principles. Science 315(5816):1249-1252.
-
(2007)
Science
, vol.315
, Issue.5816
, pp. 1249-1252
-
-
Bukowski, R.1
Szalewicz, K.2
Groenenboom, G.C.3
Van Der Avoird, A.4
-
13
-
-
33847675334
-
Water from first principles
-
Stone AJ (2007) Water from first principles. Science 315(5816):1228-1229.
-
(2007)
Science
, vol.315
, Issue.5816
, pp. 1228-1229
-
-
Stone, A.J.1
-
14
-
-
0035894472
-
Quantum, intramolecular flexibility, and polarizability effects on the reproduction of the density anomaly of liquid water by simple potential functions
-
Mahoney MW, Jorgensen WL (2001) Quantum, intramolecular flexibility, and polarizability effects on the reproduction of the density anomaly of liquid water by simple potential functions. J Chem Phys 115(23):10758-10768.
-
(2001)
J Chem Phys
, vol.115
, Issue.23
, pp. 10758-10768
-
-
Mahoney, M.W.1
Jorgensen, W.L.2
-
15
-
-
18744387415
-
Potential energy functions for atomic-level simulations of water and organic and biomolecular systems
-
Jorgensen WL, Tirado-Rives J (2005) Potential energy functions for atomic-level simulations of water and organic and biomolecular systems. Proc Natl Acad Sci USA 102(19):6665-6670.
-
(2005)
Proc Natl Acad Sci USA
, vol.102
, Issue.19
, pp. 6665-6670
-
-
Jorgensen, W.L.1
Tirado-Rives, J.2
-
16
-
-
2942622288
-
Development of an improved four-site water model for biomolecular simulations: TIP4P-Ew
-
Horn HW, et al. (2004) Development of an improved four-site water model for biomolecular simulations: TIP4P-Ew. J Chem Phys 120(20):9665-9678.
-
(2004)
J Chem Phys
, vol.120
, Issue.20
, pp. 9665-9678
-
-
Horn, H.W.1
-
17
-
-
84946655870
-
Many-body interactions in rare gases
-
Barker JA (1986) Many-body interactions in rare gases. Mol Phys 57(4):755-760.
-
(1986)
Mol Phys
, vol.57
, Issue.4
, pp. 755-760
-
-
Barker, J.A.1
-
18
-
-
84905593068
-
Role of dispersion interactions in the polymorphism and entropic stabilization of the aspirin crystal
-
Reilly AM, Tkatchenko A (2014) Role of dispersion interactions in the polymorphism and entropic stabilization of the aspirin crystal. Phys Rev Lett 113(5):055701.
-
(2014)
Phys Rev Lett
, vol.113
, Issue.5
, pp. 055701
-
-
Reilly, A.M.1
Tkatchenko, A.2
-
19
-
-
33847238388
-
Low variance energy estimators for systems of quantum Drude oscillators: Treating harmonic path integrals with large separations of time scales
-
Whitfield TW, Martyna GJ (2007) Low variance energy estimators for systems of quantum Drude oscillators: Treating harmonic path integrals with large separations of time scales. J Chem Phys 126(7):074104.
-
(2007)
J Chem Phys
, vol.126
, Issue.7
, pp. 074104
-
-
Whitfield, T.W.1
Martyna, G.J.2
-
20
-
-
84876182727
-
Quantum Drude oscillator model of atoms and molecules: Many-body polarization and dispersion interactions for atomistic simulation
-
Jones AP, Crain J, Sokhan VP, Whitfield TW, Martyna GJ (2013) Quantum Drude oscillator model of atoms and molecules: Many-body polarization and dispersion interactions for atomistic simulation. Phys Rev B 87(14):144103.
-
(2013)
Phys Rev B
, vol.87
, Issue.14
, pp. 144103
-
-
Jones, A.P.1
Crain, J.2
Sokhan, V.P.3
Whitfield, T.W.4
Martyna, G.J.5
-
21
-
-
84878485503
-
Electronically coarsegrained model for water
-
Jones A, Cipcigan F, Sokhan VP, Crain J, Martyna GJ (2013) Electronically coarsegrained model for water. Phys Rev Lett 110(22):227801.
-
(2013)
Phys Rev Lett
, vol.110
, Issue.22
, pp. 227801
-
-
Jones, A.1
Cipcigan, F.2
Sokhan, V.P.3
Crain, J.4
Martyna, G.J.5
-
22
-
-
0000948326
-
Corrections to scaling laws
-
Wegner FJ (1972) Corrections to scaling laws. Phys Rev B 5:4529-4536.
-
(1972)
Phys Rev B
, vol.5
, pp. 4529-4536
-
-
Wegner, F.J.1
-
23
-
-
0036592296
-
The IAPWS formulation 1995 for the thermodynamic properties of ordinary water substance for general and scientific use
-
Wagner W, Pruß A (2002) The IAPWS formulation 1995 for the thermodynamic properties of ordinary water substance for general and scientific use. J Phys Chem Ref Data 31(2):387-535.
-
(2002)
J Phys Chem Ref Data
, vol.31
, Issue.2
, pp. 387-535
-
-
Wagner, W.1
Pruß, A.2
-
24
-
-
0000020246
-
A five-site model for liquid water and the reproduction of the density anomaly by rigid, nonpolarizable potential functions
-
Mahoney MW, Jorgensen WL (2000) A five-site model for liquid water and the reproduction of the density anomaly by rigid, nonpolarizable potential functions. J Chem Phys 112(23):8910-8922.
-
(2000)
J Chem Phys
, vol.112
, Issue.23
, pp. 8910-8922
-
-
Mahoney, M.W.1
Jorgensen, W.L.2
-
25
-
-
84888211702
-
The radial distribution functions of water as derived from radiation total scattering experiments: Is there anything we can say for sure?
-
Soper AK (2013) The radial distribution functions of water as derived from radiation total scattering experiments: Is there anything we can say for sure? ISRN Phys Chem 2013:1-67.
-
(2013)
ISRN Phys Chem
, vol.2013
, pp. 1-67
-
-
Soper, A.K.1
-
26
-
-
84874550050
-
Benchmark oxygen-oxygen pair-distribution function of ambient water from x-ray diffraction measurements with a wide Q-range
-
Skinner LB, et al. (2013) Benchmark oxygen-oxygen pair-distribution function of ambient water from x-ray diffraction measurements with a wide Q-range. J Chem Phys 138(7):074506.
-
(2013)
J Chem Phys
, vol.138
, Issue.7
, pp. 074506
-
-
Skinner, L.B.1
-
27
-
-
79954472071
-
The large quadrupole of water molecules
-
Niu S, Tan ML, Ichiye T (2011) The large quadrupole of water molecules. J Chem Phys 134(13):134501.
-
(2011)
J Chem Phys
, vol.134
, Issue.13
, pp. 134501
-
-
Niu, S.1
Tan, M.L.2
Ichiye, T.3
-
28
-
-
6144262218
-
Termodinamica dei processi irreversibili
-
N. Zanichelli, Bologna
-
Onsager L, Dupuis M (1960) in Termodinamica dei processi irreversibili, Proceedings of the International School of Physics "Enrico Fermi" (N. Zanichelli, Bologna), Vol. 10, pp 294-315.
-
(1960)
Proceedings of the International School of Physics "Enrico Fermi"
, vol.10
, pp. 294-315
-
-
Onsager, L.1
Dupuis, M.2
-
29
-
-
0033716531
-
Electron distribution in water
-
Badyal YS, et al. (2000) Electron distribution in water. J Chem Phys 112(21):9206-9208.
-
(2000)
J Chem Phys
, vol.112
, Issue.21
, pp. 9206-9208
-
-
Badyal, Y.S.1
-
30
-
-
0037603234
-
Dielectric constant and proton order and disorder in ice Ih: Monte Carlo computer simulations
-
Rick SW, Haymet ADJ (2003) Dielectric constant and proton order and disorder in ice Ih: Monte Carlo computer simulations. J Chem Phys 118(20):9291-9296.
-
(2003)
J Chem Phys
, vol.118
, Issue.20
, pp. 9291-9296
-
-
Rick, S.W.1
Haymet, A.D.J.2
-
31
-
-
23744455699
-
The incompressibility and thermal expansivity of D2O ice II determined by powder neutron diffraction
-
Fortes AD, Wood IG, Alfredsson M, Vočadlo L, Knight KS (2005) The incompressibility and thermal expansivity of D2O ice II determined by powder neutron diffraction. J Appl Cryst 38(4):612-618.
-
(2005)
J Appl Cryst
, vol.38
, Issue.4
, pp. 612-618
-
-
Fortes, A.D.1
Wood, I.G.2
Alfredsson, M.3
Vočadlo, L.4
Knight, K.S.5
-
32
-
-
4243284214
-
Many-body interactions in rare gases: Krypton and xenon
-
Barker JA (1986) Many-body interactions in rare gases: Krypton and xenon. Phys Rev Lett 57(2):230-233.
-
(1986)
Phys Rev Lett
, vol.57
, Issue.2
, pp. 230-233
-
-
Barker, J.A.1
-
33
-
-
84993661490
-
Hydrogen bonding and molecular orientation at the liquid-vapour interface of water
-
Cipcigan FS, Sokhan VP, Jones AP, Crain J, Martyna GJ (2015) Hydrogen bonding and molecular orientation at the liquid-vapour interface of water. Phys Chem Chem Phys 17(14):8660-8669.
-
(2015)
Phys Chem Chem Phys
, vol.17
, Issue.14
, pp. 8660-8669
-
-
Cipcigan, F.S.1
Sokhan, V.P.2
Jones, A.P.3
Crain, J.4
Martyna, G.J.5
-
34
-
-
0037177631
-
A transferable interatomic potential for MgO from ab initio molecular dynamics
-
Aguado A, Bernasconi L, Madden PA (2002) A transferable interatomic potential for MgO from ab initio molecular dynamics. Chem Phys Lett 356(5):437-444.
-
(2002)
Chem Phys Lett
, vol.356
, Issue.5
, pp. 437-444
-
-
Aguado, A.1
Bernasconi, L.2
Madden, P.A.3
-
35
-
-
84884616048
-
Nuclear quantum effects and hydrogen bond fluctuations in water
-
Ceriotti M, Cuny J, Parrinello M, Manolopoulos DE (2013) Nuclear quantum effects and hydrogen bond fluctuations in water. Proc Natl Acad Sci USA 110(39):15591-15596.
-
(2013)
Proc Natl Acad Sci USA
, vol.110
, Issue.39
, pp. 15591-15596
-
-
Ceriotti, M.1
Cuny, J.2
Parrinello, M.3
Manolopoulos, D.E.4
-
36
-
-
33746311995
-
Vapor-liquid equilibria from the triple point up to the critical point for the new generation of TIP4P-like models: TIP4P/Ew, TIP4P/2005, and TIP4P/ice
-
Vega C, Abascal JLF, Nezbeda I (2006) Vapor-liquid equilibria from the triple point up to the critical point for the new generation of TIP4P-like models: TIP4P/Ew, TIP4P/2005, and TIP4P/ice. J Chem Phys 125(3):34503.
-
(2006)
J Chem Phys
, vol.125
, Issue.3
, pp. 34503
-
-
Vega, C.1
Abascal, J.L.F.2
Nezbeda, I.3
-
37
-
-
33644968201
-
Structural correlations and motifs in liquid water at selected temperatures: Ab initio and empirical model predictions
-
Mantz YA, Chen B, Martyna GJ (2006) Structural correlations and motifs in liquid water at selected temperatures: Ab initio and empirical model predictions. J Phys Chem B 110(8):3540-3554.
-
(2006)
J Phys Chem B
, vol.110
, Issue.8
, pp. 3540-3554
-
-
Mantz, Y.A.1
Chen, B.2
Martyna, G.J.3
-
38
-
-
84889606919
-
Electronically coarse-grained molecular dynamics using quantum Drude oscillators
-
Jones A, et al. (2013) Electronically coarse-grained molecular dynamics using quantum Drude oscillators. Mol Phys 111(22-23):3465-3477.
-
(2013)
Mol Phys
, vol.111
, Issue.22-23
, pp. 3465-3477
-
-
Jones, A.1
-
39
-
-
10844297342
-
Charge-on-spring polarizable water models revisited: From water clusters to liquid water to ice
-
Yu H, van Gunsteren WF (2004) Charge-on-spring polarizable water models revisited: From water clusters to liquid water to ice. J Chem Phys 121(19):9549-9564.
-
(2004)
J Chem Phys
, vol.121
, Issue.19
, pp. 9549-9564
-
-
Yu, H.1
Van Gunsteren, W.F.2
-
40
-
-
84890460906
-
Development of a "first principles" water potential with flexible monomers: Dimer potential energy surface, VRT spectrum, and second virial coefficient
-
Babin V, Leforestier C, Paesani F (2013) Development of a "first principles" water potential with flexible monomers: Dimer potential energy surface, VRT spectrum, and second virial coefficient. J Chem Theory Comput 9(12):5395-5403.
-
(2013)
J Chem Theory Comput
, vol.9
, Issue.12
, pp. 5395-5403
-
-
Babin, V.1
Leforestier, C.2
Paesani, F.3
-
41
-
-
36549102663
-
A polarizable model for water using distributed charge sites
-
Sprik M, Klein ML (1988) A polarizable model for water using distributed charge sites. J Chem Phys 89(12):7556-7560.
-
(1988)
J Chem Phys
, vol.89
, Issue.12
, pp. 7556-7560
-
-
Sprik, M.1
Klein, M.L.2
-
42
-
-
0141704114
-
A simple polarizable model of water based on classical Drude oscillators
-
Lamoureux G, Alexander D, MacKerell J, Roux B (2003) A simple polarizable model of water based on classical Drude oscillators. J Chem Phys 119(10):5185-5197.
-
(2003)
J Chem Phys
, vol.119
, Issue.10
, pp. 5185-5197
-
-
Lamoureux, G.1
Alexander, D.2
MacKerell, J.3
Roux, B.4
-
43
-
-
0041878923
-
Modeling induced polarization with classical Drude oscillators: Theory and molecular dynamics simulation algorithm
-
Lamoureux G, Roux B (2003) Modeling induced polarization with classical Drude oscillators: Theory and molecular dynamics simulation algorithm. J Chem Phys 119(6):3025-3039.
-
(2003)
J Chem Phys
, vol.119
, Issue.6
, pp. 3025-3039
-
-
Lamoureux, G.1
Roux, B.2
-
44
-
-
44349193941
-
Parallel implementation of electronic structure energy, gradient, and Hessian calculations
-
Lotrich V, et al. (2008) Parallel implementation of electronic structure energy, gradient, and Hessian calculations. J Chem Phys 128(19):194104.
-
(2008)
J Chem Phys
, vol.128
, Issue.19
, pp. 194104
-
-
Lotrich, V.1
-
45
-
-
66149161900
-
Norm-conserving diffusion Monte Carlo method and diagrammatic expansion of interacting Drude oscillators: Application to solid xenon
-
Jones A, Thompson A, Crain J, Müser MH, Martyna GJ (2009) Norm-conserving diffusion Monte Carlo method and diagrammatic expansion of interacting Drude oscillators: Application to solid xenon. Phys Rev B 79(14):144119.
-
(2009)
Phys Rev B
, vol.79
, Issue.14
, pp. 144119
-
-
Jones, A.1
Thompson, A.2
Crain, J.3
Müser, M.H.4
Martyna, G.J.5
-
46
-
-
0000026966
-
Explicit reversible integrators for extended systems dynamics
-
Martyna GJ, Tuckerman ME, Tobias DJ, Klein ML (1996) Explicit reversible integrators for extended systems dynamics. Mol Phys 87(5):1117-1157.
-
(1996)
Mol Phys
, vol.87
, Issue.5
, pp. 1117-1157
-
-
Martyna, G.J.1
Tuckerman, M.E.2
Tobias, D.J.3
Klein, M.L.4
-
47
-
-
0001786236
-
Simulation of electrostatic systems in periodic boundary conditions. I. Lattice sums and dielectric constants
-
de Leeuw SW, Perram JW, Smith ER (1980) Simulation of electrostatic systems in periodic boundary conditions. I. Lattice sums and dielectric constants. Proc R Soc Lond A 373(1752):27-56.
-
(1980)
Proc R Soc Lond A
, vol.373
, Issue.1752
, pp. 27-56
-
-
De Leeuw, S.W.1
Perram, J.W.2
Smith, E.R.3
-
48
-
-
0001110782
-
Computer simulation and the dielectric constant of polarizable polar systems
-
Neumann M, Steinhauser O (1984) Computer simulation and the dielectric constant of polarizable polar systems. Chem Phys Lett 106(6):563-569.
-
(1984)
Chem Phys Lett
, vol.106
, Issue.6
, pp. 563-569
-
-
Neumann, M.1
Steinhauser, O.2
-
49
-
-
3042989857
-
Computer simulation of a gas-liquid surface. Part 1
-
Chapela GA, Saville G, Thompson SM, Rowlinson JS (1977) Computer simulation of a gas-liquid surface. Part 1. J Chem Soc, Faraday Trans II 73(7):1133-1144.
-
(1977)
J Chem Soc, Faraday Trans II
, vol.73
, Issue.7
, pp. 1133-1144
-
-
Chapela, G.A.1
Saville, G.2
Thompson, S.M.3
Rowlinson, J.S.4
-
51
-
-
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
-
Fanourgakis GS, Xantheas SS (2008) 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. J Chem Phys 128(7):074506.
-
(2008)
J Chem Phys
, vol.128
, Issue.7
, pp. 074506
-
-
Fanourgakis, G.S.1
Xantheas, S.S.2
-
52
-
-
36549104912
-
The density of supercooled water. II. Bulk samples cooled to the homogeneous nucleation limit
-
Hare DE, Sorensen CM (1987) The density of supercooled water. II. Bulk samples cooled to the homogeneous nucleation limit. J Chem Phys 87(8):4840-4845.
-
(1987)
J Chem Phys
, vol.87
, Issue.8
, pp. 4840-4845
-
-
Hare, D.E.1
Sorensen, C.M.2
|