-
2
-
-
77953770155
-
Aqueous fluids at elevated pressure and temperature
-
Liebscher, A. Aqueous fluids at elevated pressure and temperature. Geofluids 10, 319 (2010).
-
(2010)
Geofluids
, vol.10
, pp. 319
-
-
Liebscher, A.1
-
3
-
-
0003840651
-
-
(eds Berne, B.J., Ciccotti, G., Coke, D. F.)(World Scientific,)
-
Chandler, D. in Computer Simulation of Rare Events and Dynamics of Classical and Quantum Condensed-Phase SystemsClassical and Quantum Dynamics in Condensed Phase Simulations (eds Berne, B. J., Ciccotti, G., Coke, D. F.) 2549 (World Scientific, 1998).
-
(1998)
Computer Simulation of Rare Events and Dynamics of Classical and Quantum Condensed-Phase SystemsClassical and Quantum Dynamics in Condensed Phase Simulations
, pp. 2549
-
-
Chandler, D.1
-
4
-
-
0010884753
-
On the theory of oxidation-reduction reactions involving electron transfer
-
Marcus, R. A. On the theory of oxidation-reduction reactions involving electron transfer. I. J. Chem. Phys. 24, 966978 (1956).
-
(1956)
I. J. Chem. Phys.
, vol.24
, pp. 966978
-
-
Marcus, R.A.1
-
5
-
-
0042442869
-
Equation of state and metallization of ice under very high pressure
-
Hama, J., Shiomi, Y. & Suito, K. Equation of state and metallization of ice under very high pressure. J. Phys. Condens. Matter 2, 8107 (1990).
-
(1990)
J. Phys. Condens. Matter
, vol.2
, pp. 8107
-
-
Hama, J.1
Shiomi, Y.2
Suito, K.3
-
6
-
-
0032900918
-
Superionic and metallic states of water and ammonia at giant planet conditions
-
Cavazzoni, C. et al. Superionic and metallic states of water and ammonia at giant planet conditions. Science 283, 4446 (1999).
-
(1999)
Science
, vol.283
, pp. 4446
-
-
Cavazzoni, C.1
-
7
-
-
33745790723
-
Phase diagram and electrical conductivity of high energy-density water from density functional theory
-
Mattsson, T. R. & Desjarlais, M. P. Phase diagram and electrical conductivity of high energy-density water from density functional theory. Phys. Rev. Lett. 97, 017801 (2006).
-
(2006)
Phys. Rev. Lett.
, vol.97
, pp. 017801
-
-
Mattsson, T.R.1
Desjarlais, M.P.2
-
8
-
-
84856376649
-
High pressure ices
-
Hermann, A., Ashcroft, N. & Hoffmann, R. High pressure ices. Proc. Natl Acad. Sci. 109, 745750 (2012).
-
(2012)
Proc. Natl Acad. Sci.
, vol.109
, pp. 745750
-
-
Hermann, A.1
Ashcroft, N.2
Hoffmann, R.3
-
9
-
-
0001545892
-
Intrinsic edge absorption in diamond
-
Clark, C. D., Dean, P. J. & Harris, P. V. Intrinsic edge absorption in diamond. Proc. R Soc. London A 277, 312329 (1964).
-
(1964)
Proc. R Soc. London A
, vol.277
, pp. 312329
-
-
Clark, C.D.1
Dean, P.J.2
Harris, P.V.3
-
10
-
-
0031256435
-
On the electronic structure of liquid water: Facts and reflections
-
Bernas, A., Ferradini, C. & Jay-Gerin, J.-P. On the electronic structure of liquid water: Facts and reflections. Chem. Phys. 222, 151160 (1997).
-
(1997)
Chem. Phys.
, vol.222
, pp. 151160
-
-
Bernas, A.1
Ferradini, C.2
Jay-Gerin, J.-P.3
-
11
-
-
84897696249
-
Probing the electronic structure of liquid water with many-body perturbation theory
-
Pham, T. A., Zhang, C., Schwegler, E. & Galli, G. Probing the electronic structure of liquid water with many-body perturbation theory. Phys. Rev. B 89, 060202 (2014).
-
(2014)
Phys. Rev. B
, vol.89
, pp. 060202
-
-
Pham, T.A.1
Zhang, C.2
Schwegler, E.3
Galli, G.4
-
12
-
-
0001168431
-
Optical and dielectric properties of water in the vacuum ultraviolet
-
Kerr, G. D., Hamm, R. N., Williams, M. W., Birkhoff, R. D. & Painter, L. R. Optical and dielectric properties of water in the vacuum ultraviolet. Phys. Rev. A 5, 25232527 (1972).
-
(1972)
Phys. Rev. A
, vol.5
, pp. 25232527
-
-
Kerr, G.D.1
Hamm, R.N.2
Williams, M.W.3
Birkhoff, R.D.4
Painter, L.R.5
-
13
-
-
44349189214
-
Resolving the optical spectrum of water: Coordination and electrostatic effects
-
Hermann, A., Schmidt, W. G. & Schwerdtfeger, P. Resolving the optical spectrum of water: coordination and electrostatic effects. Phys. Rev. Lett. 100, 207403 (2008).
-
(2008)
Phys. Rev. Lett.
, vol.100
, pp. 207403
-
-
Hermann, A.1
Schmidt, W.G.2
Schwerdtfeger, P.3
-
14
-
-
0000610772
-
Stability domain of the ice VIII proton-ordered phase at very high pressure and low temperature
-
Pruzan, P. H., Chervin, J. C. & Canny, B. Stability domain of the ice VIII proton-ordered phase at very high pressure and low temperature. J. Chem. Phys. 99, 9842 (1993).
-
(1993)
J. Chem. Phys.
, vol.99
, pp. 9842
-
-
Pruzan, P.H.1
Chervin, J.C.2
Canny, B.3
-
15
-
-
84857852424
-
Dispersion interactions and vibrational effects in ice as a function of pressure: A first principles study
-
Murray, E. D. & Galli, G. Dispersion interactions and vibrational effects in ice as a function of pressure: a first principles study. Phys. Rev. Lett. 108, 105502 (2012).
-
(2012)
Phys. Rev. Lett.
, vol.108
, pp. 105502
-
-
Murray, E.D.1
Galli, G.2
-
16
-
-
33847186253
-
Optical study of H2O ice to 120 GPa: Dielectric function, molecular polarizability, and equation of state
-
Zha, C.-S., Hemley, R. J., Gramsch, S. A., Mao, H.-k. & Bassett, W. A. Optical study of H2O ice to 120 GPa: Dielectric function, molecular polarizability, and equation of state. J. Chem. Phys. 126, 074506 (2007).
-
(2007)
J. Chem. Phys.
, vol.126
, pp. 074506
-
-
Zha, C.-S.1
Hemley, R.J.2
Gramsch, S.A.3
Mao, H.-k.4
Bassett, W.A.5
-
17
-
-
0000295444
-
Wave-number-dependent dielectric function of semiconductors
-
Penn, D. R. Wave-number-dependent dielectric function of semiconductors. Phys. Rev. 128, 20932097 (1962).
-
(1962)
Phys. Rev.
, vol.128
, pp. 20932097
-
-
Penn, D.R.1
-
18
-
-
0000594429
-
High-pressure dielectric measurements of solid hydrogen to 170 GPa
-
Hemley, R. J., Hanfland, M. & Mao, H. K. High-pressure dielectric measurements of solid hydrogen to 170 GPa. Nature 350, 488 (1991).
-
(1991)
Nature
, vol.350
, pp. 488
-
-
Hemley, R.J.1
Hanfland, M.2
Mao, H.K.3
-
19
-
-
0037061462
-
Optical studies of solid hydrogen to 320 GPa and evidence for black hydrogen
-
Loubeyre, P., Occelli, F. & LeToullec, R. Optical studies of solid hydrogen to 320 GPa and evidence for black hydrogen. Nature 416, 613617 (2002).
-
(2002)
Nature
, vol.416
, pp. 613617
-
-
Loubeyre, P.1
Occelli, F.2
Letoullec, R.3
-
20
-
-
33646439827
-
Behavior of the electronic dielectric constant in covalent and ionic materials
-
Wemple, S. H. & DiDomenico, Jr M. Behavior of the electronic dielectric constant in covalent and ionic materials. Phys. Rev. B 3, 1338 (1971).
-
(1971)
Phys. Rev. B
, vol.3
, pp. 1338
-
-
Wemple, S.H.1
Didomenico, Jr.M.2
-
22
-
-
84873679804
-
Equation of state, refractive index and polarizability of compressed water to 7 GPa and 673 K
-
Sanchez-Valle, C., Mantegazzi, D., Bass, J. D. & Reusser, E. Equation of state, refractive index and polarizability of compressed water to 7 GPa and 673 K. J. Chem. Phys. 138, 054505 (2013).
-
(2013)
J. Chem. Phys.
, vol.138
, pp. 054505
-
-
Sanchez-Valle, C.1
Mantegazzi, D.2
Bass, J.D.3
Reusser, E.4
-
23
-
-
79960647454
-
Blueshifting the onset of optical UV absorption for water under pressure
-
Hermann, A. & Schwerdtfeger, P. Blueshifting the onset of optical UV absorption for water under pressure. Phys. Rev. Lett. 106, 187403 (2011).
-
(2011)
Phys. Rev. Lett.
, vol.106
, pp. 187403
-
-
Hermann, A.1
Schwerdtfeger, P.2
-
24
-
-
4243943295
-
Generalized gradient approximation made simple
-
Perdew, J. P., Burke, K. & Ernzerhof, M. Generalized gradient approximation made simple. Phys. Rev. Lett. 77, 3865 (1996).
-
(1996)
Phys. Rev. Lett.
, vol.77
, pp. 3865
-
-
Perdew, J.P.1
Burke, K.2
Ernzerhof, M.3
-
25
-
-
84876207781
-
A closer look at supercritical water
-
Galli, G. & Pan, D. A closer look at supercritical water. Proc. Natl Acad. Sci. USA 110, 62506251 (2013).
-
(2013)
Proc. Natl Acad. Sci. USA
, vol.110
, pp. 62506251
-
-
Galli, G.1
Pan, D.2
-
26
-
-
84876273045
-
Dielectric properties of water under extreme conditions and transport of carbonates in the deep earth
-
Pan, D., Spanu, L., Harrison, B., Sverjensky, D. A. & Galli, G. Dielectric properties of water under extreme conditions and transport of carbonates in the deep earth. Proc. Natl Acad. Sci. USA 110, 66466650 (2013).
-
(2013)
Proc. Natl Acad. Sci. USA
, vol.110
, pp. 66466650
-
-
Pan, D.1
Spanu, L.2
Harrison, B.3
Sverjensky, D.A.4
Galli, G.5
-
27
-
-
0001475454
-
Toward reliable density functional methods without adjustable parameters: The PBE0 model
-
Adamo, C. & Barone, V. Toward reliable density functional methods without adjustable parameters: The PBE0 model. J. Chem. Phys. 110, 6158 (1999).
-
(1999)
J. Chem. Phys.
, vol.110
, pp. 6158
-
-
Adamo, C.1
Barone, V.2
-
28
-
-
84872123299
-
Efficient computation of Hartree-Fock exchange using recursive subspace bisection
-
Gygi, F. & Duchemin, I. Efficient computation of Hartree-Fock exchange using recursive subspace bisection. J. Chem. Theory Comput. 9, 582587 (2012).
-
(2012)
J. Chem. Theory Comput.
, vol.9
, pp. 582587
-
-
Gygi, F.1
Duchemin, I.2
-
29
-
-
84892718009
-
Dielectric properties of water ice, the ice Ih/XI phase transition and an assessment of DFT
-
Schönherr, M., Slater, B., Hutter, J. & VandeVondele, J. Dielectric properties of water ice, the ice Ih/XI phase transition and an assessment of DFT. J. Phys. Chem. B 118, 590596 (2014).
-
(2014)
J. Phys. Chem. B
, vol.118
, pp. 590596
-
-
Schönherr, M.1
Slater, B.2
Hutter, J.3
Vandevondele, J.4
-
30
-
-
33749353769
-
Ab initio calculation of optical spectra of liquids: Many-body effects in the electronic excitations of water
-
Garbuio, V., Cascella, M., Reining, L., Sole, R. D. & Pulci, O. Ab initio calculation of optical spectra of liquids: many-body effects in the electronic excitations of water. Phys. Rev. Lett. 97, 137402 (2006).
-
(2006)
Phys. Rev. Lett.
, vol.97
, pp. 137402
-
-
Garbuio, V.1
Cascella, M.2
Reining, L.3
Sole, R.D.4
Pulci, O.5
-
31
-
-
84871769152
-
Origin of the variation of exciton binding energy in semiconductors
-
Dvorak, M., Wei, S.-H. & Wu, Z. Origin of the variation of exciton binding energy in semiconductors. Phys. Rev. Lett. 110, 016402 (2013).
-
(2013)
Phys. Rev. Lett.
, vol.110
, pp. 016402
-
-
Dvorak, M.1
Wei, S.-H.2
Wu, Z.3
-
32
-
-
0035424057
-
Water at supercritical conditions: A first principles study
-
Boero, M., Terakura, K., Ikeshoji, T., Liew, C. C. & Parrinello, M. Water at supercritical conditions: A first principles study. J. Chem. Phys. 115, 2219 (2001).
-
(2001)
J. Chem. Phys.
, vol.115
, pp. 2219
-
-
Boero, M.1
Terakura, K.2
Ikeshoji, T.3
Liew, C.C.4
Parrinello, M.5
-
33
-
-
0015682901
-
The effect of temperature and pressure on the refractive index of some oxide glasses
-
Waxler, R. M. & Cleek, G. W. The effect of temperature and pressure on the refractive index of some oxide glasses. J. Res. Natl Bur. Stand. Sect. A 77, 755763 (1973).
-
(1973)
J. Res. Natl Bur. Stand. Sect. A
, vol.77
, pp. 755763
-
-
Waxler, R.M.1
Cleek, G.W.2
-
34
-
-
0002237407
-
Dielectric constant with local field effects included
-
Wiser, N. Dielectric constant with local field effects included. Phys. Rev. 129, 6269 (1963).
-
(1963)
Phys. Rev.
, vol.129
, pp. 6269
-
-
Wiser, N.1
-
35
-
-
0035535380
-
Phonons and related crystal properties from density-functional perturbation theory
-
Baroni, S., de Gironcoli, S., Dal Corso, A. & Giannozzi, P. Phonons and related crystal properties from density-functional perturbation theory. Rev. Mod. Phys. 73, 515562 (2001).
-
(2001)
Rev. Mod. Phys.
, vol.73
, pp. 515562
-
-
Baroni, S.1
De Gironcoli, S.2
Dal Corso, A.3
Giannozzi, P.4
-
36
-
-
84874457622
-
Electronic excitations in light absorbers for photoelectrochemical energy conversion: First principles calculations based on many body perturbation theory
-
Ping, Y., Rocca, D. & Galli, G. Electronic excitations in light absorbers for photoelectrochemical energy conversion: first principles calculations based on many body perturbation theory. Chem. Soc. Rev. 42, 24372469 (2013).
-
(2013)
Chem. Soc. Rev.
, vol.42
, pp. 24372469
-
-
Ping, Y.1
Rocca, D.2
Galli, G.3
-
37
-
-
26544447599
-
Ab initio liquid water
-
Laasonen, K., Sprik, M., Parrinello, M. & Car, R. Ab initio liquid water. J. Chem. Phys. 99, 9080 (1993).
-
(1993)
J. Chem. Phys.
, vol.99
, pp. 9080
-
-
Laasonen, K.1
Sprik, M.2
Parrinello, M.3
Car, R.4
-
38
-
-
25744454869
-
Dielectric properties of solid molecular hydrogen at high pressure
-
García, A. et al. Dielectric properties of solid molecular hydrogen at high pressure. Phys. Rev. B 45, 97099715 (1992).
-
(1992)
Phys. Rev. B
, vol.45
, pp. 97099715
-
-
García, A.1
-
39
-
-
79951802519
-
Structural, electronic, and dynamical properties of methane under high pressure
-
Lin, H., Li, Y.-l., Zeng, Z., Chen, X.-j. & Lin, H. Structural, electronic, and dynamical properties of methane under high pressure. J. Chem. Phys. 134, 064515 (2011).
-
(2011)
J. Chem. Phys.
, vol.134
, pp. 064515
-
-
Lin, H.1
Li, Y.-l.2
Zeng, Z.3
Chen, X.-j.4
Lin, H.5
-
40
-
-
0001531267
-
Optical studies of methane under high pressure
-
Hebert, P., Polian, A., Loubeyre, P. & Le Toullec, R. Optical studies of methane under high pressure. Phys. Rev. B 36, 91969201 (1987).
-
(1987)
Phys. Rev. B
, vol.36
, pp. 91969201
-
-
Hebert, P.1
Polian, A.2
Loubeyre, P.3
Le Toullec, R.4
-
41
-
-
79958846180
-
Benzene under high pressure: A story of molecular crystals transforming to saturated networks, with a possible intermediate metallic phase
-
Wen, X.-D., Hoffmann, R. & Ashcroft, N. Benzene under high pressure: a story of molecular crystals transforming to saturated networks, with a possible intermediate metallic phase. J. Am. Chem. Soc. 133, 90239035 (2011).
-
(2011)
J. Am. Chem. Soc.
, vol.133
, pp. 90239035
-
-
Wen, X.-D.1
Hoffmann, R.2
Ashcroft, N.3
-
42
-
-
0019908252
-
Refractive index of liquids under high pressure
-
Takagi, T. & Teranishi, H. Refractive index of liquids under high pressure. J. Chem. Eng. Data 27, 1618 (1982).
-
(1982)
J. Chem. Eng. Data
, vol.27
, pp. 1618
-
-
Takagi, T.1
Teranishi, H.2
-
43
-
-
40749124008
-
Architecture of qbox: A scalable first-principles molecular dynamics code
-
Gygi, F. Architecture of qbox: A scalable first-principles molecular dynamics code. IBM J. Res. Dev 52, 137144 (2008).
-
(2008)
IBM J. Res. Dev
, vol.52
, pp. 137144
-
-
Gygi, F.1
-
44
-
-
84884181634
-
Raman spectra of liquid water from ab initio molecular dynamics: Vibrational signatures of charge fluctuations in the hydrogen bond network
-
Wan, Q., Spanu, L., Galli, G. A. & Gygi, F. Raman spectra of liquid water from ab initio molecular dynamics: vibrational signatures of charge fluctuations in the hydrogen bond network. J. Chem. Theory Comput. 9, 41244130 (2013).
-
(2013)
J. Chem. Theory Comput.
, vol.9
, pp. 41244130
-
-
Wan, Q.1
Spanu, L.2
Galli, G.A.3
Gygi, F.4
-
45
-
-
0037048416
-
First-principles approach to insulators in finite electric fields
-
Souza, I., Ín̈iiguez, J. & Vanderbilt, D. First-principles approach to insulators in finite electric fields. Phys. Rev. Lett. 89, 117602 (2002).
-
(2002)
Phys. Rev. Lett.
, vol.89
, pp. 117602
-
-
Souza, I.1
Ín̈iguez, J.2
Vanderbilt, D.3
-
46
-
-
84868266954
-
Maximally localized Wannier functions: Theory and applications
-
Marzari, N., Mostofi, A., Yates, J., Souza, I. & Vanderbilt, D. Maximally localized Wannier functions: Theory and applications. Rev. Mod. Phys. 84, 14191475 (2012).
-
(2012)
Rev. Mod. Phys.
, vol.84
, pp. 14191475
-
-
Marzari, N.1
Mostofi, A.2
Yates, J.3
Souza, I.4
Vanderbilt, D.5
-
47
-
-
33644514671
-
Accurate polarization within a unified Wannier function formalism
-
Stengel, M. & Spaldin, N. Accurate polarization within a unified Wannier function formalism. Phys. Rev. B 73, 075121 (2006).
-
(2006)
Phys. Rev. B
, vol.73
, pp. 075121
-
-
Stengel, M.1
Spaldin, N.2
-
48
-
-
70349568754
-
QUANTUM ESPRESSO: A modular and open-source software project for quantum simulations of materials
-
Giannozzi, P. et al. QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials. J Phys. Condens. Matter 21, 395502 (2009).
-
(2009)
J Phys. Condens. Matter
, vol.21
, pp. 395502
-
-
Giannozzi, P.1
|