-
1
-
-
0342923614
-
Equilibrium constant for fractionation of deuterium between ice and water
-
Arnason B. Equilibrium constant for fractionation of deuterium between ice and water. J. Chem. Phys. 1969, 73:3491.
-
(1969)
J. Chem. Phys.
, vol.73
, pp. 3491
-
-
Arnason, B.1
-
2
-
-
35648987757
-
Anharmonicity of inner-OH stretching modes in hydrous phyllosilicates: assessment from first-principles frozen-phonon calculations
-
Balan E., Lazzeri M., Delattre S., Meheut M., Refson K., Winkler B. Anharmonicity of inner-OH stretching modes in hydrous phyllosilicates: assessment from first-principles frozen-phonon calculations. Phys. Chem. Miner. 2007, 34:621-625.
-
(2007)
Phys. Chem. Miner.
, vol.34
, pp. 621-625
-
-
Balan, E.1
Lazzeri, M.2
Delattre, S.3
Meheut, M.4
Refson, K.5
Winkler, B.6
-
3
-
-
0035535380
-
Phonons and related crystal properties from density functional perturbation theory
-
Baroni S., de Gironcoli S., Corso A.D., Giannozzi P. Phonons and related crystal properties from density functional perturbation theory. Rev. Mod. Phys. 2001, 73:515-562.
-
(2001)
Rev. Mod. Phys.
, vol.73
, pp. 515-562
-
-
Baroni, S.1
de Gironcoli, S.2
Corso, A.D.3
Giannozzi, P.4
-
5
-
-
36849137629
-
Calculation of equilibrium constants for isotopic exchange reactions
-
Bigeleisen J., Mayer M.G. Calculation of equilibrium constants for isotopic exchange reactions. J. Chem. Phys. 1947, 15:261-267.
-
(1947)
J. Chem. Phys.
, vol.15
, pp. 261-267
-
-
Bigeleisen, J.1
Mayer, M.G.2
-
6
-
-
77953684590
-
First-principles study of the structural and isotopic properties of Al- and OH-bearing hematite
-
Blanchard M., Morin G., Lazzeri M., Balan E. First-principles study of the structural and isotopic properties of Al- and OH-bearing hematite. Geochim. Cosmochim. Acta 2010, 74:3948-3962.
-
(2010)
Geochim. Cosmochim. Acta
, vol.74
, pp. 3948-3962
-
-
Blanchard, M.1
Morin, G.2
Lazzeri, M.3
Balan, E.4
-
8
-
-
11944260941
-
Path integrals in the theory of condensed helium
-
Ceperley D. Path integrals in the theory of condensed helium. Rev. Mod. Phys. 1995, 67:279-355.
-
(1995)
Rev. Mod. Phys.
, vol.67
, pp. 279-355
-
-
Ceperley, D.1
-
9
-
-
84872088758
-
Efficient methods and practical guidelines for simulating isotope effects
-
Ceriotti M., Markland T.E. Efficient methods and practical guidelines for simulating isotope effects. J. Chem. Phys. 2013, 138:014112.
-
(2013)
J. Chem. Phys.
, vol.138
, pp. 014112
-
-
Ceriotti, M.1
Markland, T.E.2
-
10
-
-
34748864188
-
Equilibrium oxygen, hydrogen and carbon isotope fractionation factors applicable to geologic systems
-
Chacko T., Cole D., Horita J. Equilibrium oxygen, hydrogen and carbon isotope fractionation factors applicable to geologic systems. Rev. Mineral. Geochem. 2001, 43:1-81.
-
(2001)
Rev. Mineral. Geochem.
, vol.43
, pp. 1-81
-
-
Chacko, T.1
Cole, D.2
Horita, J.3
-
11
-
-
62249122559
-
Liquid-vapour equilibrium fractionation of water: how well can classical water models predict it?
-
Chialvo A., Horita J. Liquid-vapour equilibrium fractionation of water: how well can classical water models predict it?. J. Chem. Phys. 2009, 130:094509.
-
(2009)
J. Chem. Phys.
, vol.130
, pp. 094509
-
-
Chialvo, A.1
Horita, J.2
-
12
-
-
84883533433
-
Ice-vapor equilibrium fractionation factor of hydrogen and oxygen isotopes: experimental investigations and implications for stable water isotope studies
-
Ellehoj M., Steen-Larsen H., Johnsen S., Madsen M. Ice-vapor equilibrium fractionation factor of hydrogen and oxygen isotopes: experimental investigations and implications for stable water isotope studies. Rapid Commun. Mass Spectrom. 2013, 27:2149-2158.
-
(2013)
Rapid Commun. Mass Spectrom.
, vol.27
, pp. 2149-2158
-
-
Ellehoj, M.1
Steen-Larsen, H.2
Johnsen, S.3
Madsen, M.4
-
15
-
-
84875610362
-
Copper isotope fractionation between aqueous compounds relevant to low temperature geochemistry and biology
-
Fujii T., Mounier F., Abe M., Nemoto K., Albarede F. Copper isotope fractionation between aqueous compounds relevant to low temperature geochemistry and biology. Geochim. Cosmochim. Acta 2013, 110:29-44.
-
(2013)
Geochim. Cosmochim. Acta
, vol.110
, pp. 29-44
-
-
Fujii, T.1
Mounier, F.2
Abe, M.3
Nemoto, K.4
Albarede, F.5
-
16
-
-
70349568754
-
Quantum espresso: a modular and open-source software project for quantum simulations of materials
-
Giannozzi P., Baroni S., Bonini N., Calandra M., Car R., Cavazzoni C., Ceresoli D., Chiarotti G.L., Cococcioni M., Dabo I., Corso A.D., de Gironcoli S., Fabris S., Fratesi G., Gebauer R., Gerstmann U., Gougoussis C., Kokalj A., Lazzeri M., Martin-Samos L., Marzari N., Mauri F., Mazzarello R., Paolini S., Pasquarello A., Paulatto L., Sbraccia C., Scandolo S., Sclauzero G., Seitsonen A.P., Smogunov A., Umari P., Wentzcovitch R.M. Quantum espresso: a modular and open-source software project for quantum simulations of materials. J. Phys.: Condens. Matter 2009, 21:395502. URL: http://www.quantum-espresso.org.
-
(2009)
J. Phys.: Condens. Matter
, vol.21
, pp. 395502
-
-
Giannozzi, P.1
Baroni, S.2
Bonini, N.3
Calandra, M.4
Car, R.5
Cavazzoni, C.6
Ceresoli, D.7
Chiarotti, G.L.8
Cococcioni, M.9
Dabo, I.10
Corso, A.D.11
de Gironcoli, S.12
Fabris, S.13
Fratesi, G.14
Gebauer, R.15
Gerstmann, U.16
Gougoussis, C.17
Kokalj, A.18
Lazzeri, M.19
Martin-Samos, L.20
Marzari, N.21
Mauri, F.22
Mazzarello, R.23
Paolini, S.24
Pasquarello, A.25
Paulatto, L.26
Sbraccia, C.27
Scandolo, S.28
Sclauzero, G.29
Seitsonen, A.P.30
Smogunov, A.31
Umari, P.32
Wentzcovitch, R.M.33
more..
-
17
-
-
67650770626
-
Competing quantum effects in the dynamics of a flexible water model
-
Habershon S., Markland T., Manolopoulos D. Competing quantum effects in the dynamics of a flexible water model. J. Chem. Phys. 2009, 131:024501.
-
(2009)
J. Chem. Phys.
, vol.131
, pp. 024501
-
-
Habershon, S.1
Markland, T.2
Manolopoulos, D.3
-
18
-
-
36749119321
-
On the path integral Monte Carlo simulations
-
Herman M., Bruskin E., Berne B. On the path integral Monte Carlo simulations. J. Chem. Phys. 1982, 76:5150.
-
(1982)
J. Chem. Phys.
, vol.76
, pp. 5150
-
-
Herman, M.1
Bruskin, E.2
Berne, B.3
-
19
-
-
79952511334
-
Isotope effects in ice Ih: a path-integral simulation
-
Herrero C.P., Ramirez R. Isotope effects in ice Ih: a path-integral simulation. J. Chem. Phys. 2011, 134:094510.
-
(2011)
J. Chem. Phys.
, vol.134
, pp. 094510
-
-
Herrero, C.P.1
Ramirez, R.2
-
20
-
-
6944247700
-
Quantum-chemical and force-field investigation of ice Ih: computation of proton-ordered structures and prediction of their lattice energies
-
Hirsch T., Ojamäe L. Quantum-chemical and force-field investigation of ice Ih: computation of proton-ordered structures and prediction of their lattice energies. J. Phys. Chem. B 2004, 108:15856-15864.
-
(2004)
J. Phys. Chem. B
, vol.108
, pp. 15856-15864
-
-
Hirsch, T.1
Ojamäe, L.2
-
22
-
-
0028579027
-
Liquid-vapour fractionation of oxygen and hydrogen isotopes of water from the freezing to the critical temperature
-
Horita J., Wesolowski D. Liquid-vapour fractionation of oxygen and hydrogen isotopes of water from the freezing to the critical temperature. Geochim. Cosmochim. Acta 1994, 58:3425-3427.
-
(1994)
Geochim. Cosmochim. Acta
, vol.58
, pp. 3425-3427
-
-
Horita, J.1
Wesolowski, D.2
-
23
-
-
68249159946
-
Lithium speciation in aqueous fluids at high P and T studied by ab-initio molecular dynamics and consequences for Li isotope fractionation between minerals and fluids
-
Jahn S., Wunder B. Lithium speciation in aqueous fluids at high P and T studied by ab-initio molecular dynamics and consequences for Li isotope fractionation between minerals and fluids. Geochim. Cosmochim. Acta 2009, 73:5428-5434.
-
(2009)
Geochim. Cosmochim. Acta
, vol.73
, pp. 5428-5434
-
-
Jahn, S.1
Wunder, B.2
-
24
-
-
80052952679
-
Prediction of equilibrium Li isotope fractionation between minerals and aqueous solutions at high P and T: an efficient ab-initio approach
-
Kowalski P., Jahn S. Prediction of equilibrium Li isotope fractionation between minerals and aqueous solutions at high P and T: an efficient ab-initio approach. Geochim. Cosmochim. Acta 2011, 75:6112-6123.
-
(2011)
Geochim. Cosmochim. Acta
, vol.75
, pp. 6112-6123
-
-
Kowalski, P.1
Jahn, S.2
-
25
-
-
84870219249
-
Ab-initio prediction of equilibrium boron isotope fractionation between minerals and aqueous fluids at high P and T
-
Kowalski P., Wunder B., Jahn S. Ab-initio prediction of equilibrium boron isotope fractionation between minerals and aqueous fluids at high P and T. Geochim. Cosmochim. Acta 2013, 101:285-301.
-
(2013)
Geochim. Cosmochim. Acta
, vol.101
, pp. 285-301
-
-
Kowalski, P.1
Wunder, B.2
Jahn, S.3
-
28
-
-
78650173594
-
On the proper use of the Bigeleisen-Mayer equation and corrections to it in the calculation of isotopic fractionation equilibrium constants
-
Liu Q., Tossell J., Liu Y. On the proper use of the Bigeleisen-Mayer equation and corrections to it in the calculation of isotopic fractionation equilibrium constants. Geochim. Cosmochim. Acta 2010, 74:6965-6983.
-
(2010)
Geochim. Cosmochim. Acta
, vol.74
, pp. 6965-6983
-
-
Liu, Q.1
Tossell, J.2
Liu, Y.3
-
29
-
-
0007652506
-
18O between water vapour and ice
-
18O between water vapour and ice. Nature 1970, 226:1242.
-
(1970)
Nature
, vol.226
, pp. 1242
-
-
Majoube, M.1
-
30
-
-
84861453647
-
Unraveling quantum mechanical effects in water using isotopic fractionation
-
Markland T.E., Berne B. Unraveling quantum mechanical effects in water using isotopic fractionation. Proc. Natl. Acad. Sci. USA 2012, 109:7988-7991.
-
(2012)
Proc. Natl. Acad. Sci. USA
, vol.109
, pp. 7988-7991
-
-
Markland, T.E.1
Berne, B.2
-
31
-
-
36449000062
-
Nosé-Hoover chains: the canonical ensemble via continuous dynamics
-
Martyna G., Klein M., Tuckerman M. Nosé-Hoover chains: the canonical ensemble via continuous dynamics. J. Chem. Phys. 1992, 97:2635.
-
(1992)
J. Chem. Phys.
, vol.97
, pp. 2635
-
-
Martyna, G.1
Klein, M.2
Tuckerman, M.3
-
32
-
-
34250350509
-
Equilibrium isotopic fractionation in the kaolinite, quartz, water system: prediction from first principles density-functional theory
-
Méheut M., Lazzeri M., Balan E., Mauri F. Equilibrium isotopic fractionation in the kaolinite, quartz, water system: prediction from first principles density-functional theory. Geochim. Cosmochim. Acta 2007, 71:3170-3181.
-
(2007)
Geochim. Cosmochim. Acta
, vol.71
, pp. 3170-3181
-
-
Méheut, M.1
Lazzeri, M.2
Balan, E.3
Mauri, F.4
-
33
-
-
0001310345
-
Fractionnement isotopique lors des changements d'état solide-vapeur et liquide-vapeur de l'eau à des températures inférieures à 0°C
-
Merlivat L., Nief G. Fractionnement isotopique lors des changements d'état solide-vapeur et liquide-vapeur de l'eau à des températures inférieures à 0°C. Tellus 1967, 19:122-127.
-
(1967)
Tellus
, vol.19
, pp. 122-127
-
-
Merlivat, L.1
Nief, G.2
-
34
-
-
34547336719
-
Proton momentum distribution in water: an open path integral molecular dynamics study
-
Morrone J., Srinivasan V., Sebastiani D., Car R. Proton momentum distribution in water: an open path integral molecular dynamics study. J. Chem. Phys. 2007, 126:234504.
-
(2007)
J. Chem. Phys.
, vol.126
, pp. 234504
-
-
Morrone, J.1
Srinivasan, V.2
Sebastiani, D.3
Car, R.4
-
35
-
-
46949097364
-
Nuclear quantum effects in water
-
Morrone J., Car R. Nuclear quantum effects in water. Phys. Rev. Lett. 2008, 101:017801.
-
(2008)
Phys. Rev. Lett.
, vol.101
, pp. 017801
-
-
Morrone, J.1
Car, R.2
-
36
-
-
33947330650
-
Hydrogen and oxygen isotope fractionation between ice and water
-
O'Neil J. Hydrogen and oxygen isotope fractionation between ice and water. J. Chem. Phys. 1968, 72:3683.
-
(1968)
J. Chem. Phys.
, vol.72
, pp. 3683
-
-
O'Neil, J.1
-
37
-
-
33751004157
-
An accurate and simple quantum model for liquid water
-
Paesani F., Zhang W., Case D., Cheatham T., Voth G. An accurate and simple quantum model for liquid water. J. Chem. Phys. 2006, 125:184507.
-
(2006)
J. Chem. Phys.
, vol.125
, pp. 184507
-
-
Paesani, F.1
Zhang, W.2
Case, D.3
Cheatham, T.4
Voth, G.5
-
38
-
-
84861047177
-
Anomalous nuclear quantum effects in ice
-
Pamuk B., Soler J., Ramirez R., Herrero C., Stephens P., Allen P., Fernandez-Serra M.V. Anomalous nuclear quantum effects in ice. Phys. Rev. Lett. 2012, 108:193003.
-
(2012)
Phys. Rev. Lett.
, vol.108
, pp. 193003
-
-
Pamuk, B.1
Soler, J.2
Ramirez, R.3
Herrero, C.4
Stephens, P.5
Allen, P.6
Fernandez-Serra, M.V.7
-
39
-
-
0000210018
-
A computational simulation approach to modelling the structure, thermodynamics and oxygen isotope equilibria of silicates
-
Patel A., Price G., Mendelssohn M. A computational simulation approach to modelling the structure, thermodynamics and oxygen isotope equilibria of silicates. Phys. Chem. Miner. 1991, 17:690-699.
-
(1991)
Phys. Chem. Miner.
, vol.17
, pp. 690-699
-
-
Patel, A.1
Price, G.2
Mendelssohn, M.3
-
40
-
-
4243943295
-
Generalized gradient approximation made simple
-
Perdew J., Burke K., Ernzerhof M. Generalized gradient approximation made simple. Phys. Rev. Lett. 1996, 77:3685-3868.
-
(1996)
Phys. Rev. Lett.
, vol.77
, pp. 3685-3868
-
-
Perdew, J.1
Burke, K.2
Ernzerhof, M.3
-
41
-
-
0034003281
-
The use of Mössbauer spectroscopy in stable isotope geochemistry
-
Polyakov V.B., Mineev S. The use of Mössbauer spectroscopy in stable isotope geochemistry. Geochim. Cosmochim. Acta 2000, 64:849-865.
-
(2000)
Geochim. Cosmochim. Acta
, vol.64
, pp. 849-865
-
-
Polyakov, V.B.1
Mineev, S.2
-
42
-
-
80052357863
-
Kinetic energy of protons in ice Ih and water: a path integral study
-
Ramirez R., Herrero C. Kinetic energy of protons in ice Ih and water: a path integral study. Phys. Rev. B 2011, 84:064130.
-
(2011)
Phys. Rev. B
, vol.84
, pp. 064130
-
-
Ramirez, R.1
Herrero, C.2
-
43
-
-
85024790835
-
Quasi-harmonic approximation of thermodynamics properties of ice Ih, II and III
-
Ramirez R., Neuerburg N., Fernandez-Serra M.V., Herrero C. Quasi-harmonic approximation of thermodynamics properties of ice Ih, II and III. J. Chem. Phys. 2012, 137:044502.
-
(2012)
J. Chem. Phys.
, vol.137
, pp. 044502
-
-
Ramirez, R.1
Neuerburg, N.2
Fernandez-Serra, M.V.3
Herrero, C.4
-
44
-
-
0002470474
-
A review of hydrogen, carbon, nitrogen, oxygen, sulphur, and chlorine stable isotope fractionation among gaseous molecules
-
Richet P., Bottinga Y., Javoy M. A review of hydrogen, carbon, nitrogen, oxygen, sulphur, and chlorine stable isotope fractionation among gaseous molecules. Annu. Rev. Earth Planet. Sci. 1977, 5:65-110.
-
(1977)
Annu. Rev. Earth Planet. Sci.
, vol.5
, pp. 65-110
-
-
Richet, P.1
Bottinga, Y.2
Javoy, M.3
-
47
-
-
77957875458
-
2+ with carbonate minerals
-
2+ with carbonate minerals. Geochim. Cosmochim. Acta 2010, 74:6301-6323.
-
(2010)
Geochim. Cosmochim. Acta
, vol.74
, pp. 6301-6323
-
-
Rustad, J.1
Casey, W.2
Yin, Q.Z.3
Bylaska, E.4
Felmy, A.5
Bogatko, S.6
Jackson, V.7
Dixon, D.8
-
50
-
-
33646088360
-
18O bonds in carbonate minerals, estimated using first-principles lattice dynamics
-
18O bonds in carbonate minerals, estimated using first-principles lattice dynamics. Geochim. Cosmochim. Acta 2006, 70:2170-2189.
-
(2006)
Geochim. Cosmochim. Acta
, vol.70
, pp. 2170-2189
-
-
Schauble, E.1
Ghosh, P.2
Eiler, J.3
-
51
-
-
84880322502
-
Equilibrium isotopic fractionation of copper during oxidation/reduction, aqueous complexation and ore-forming processes: predictions from hybrid density functional theory
-
Sherman D. Equilibrium isotopic fractionation of copper during oxidation/reduction, aqueous complexation and ore-forming processes: predictions from hybrid density functional theory. Geochim. Cosmochim. Acta 2013, 118:85-97.
-
(2013)
Geochim. Cosmochim. Acta
, vol.118
, pp. 85-97
-
-
Sherman, D.1
-
52
-
-
0007096262
-
Asymptotic expansion of the partition function of the asymmetric top
-
Stripp K., Kirkwood J. Asymptotic expansion of the partition function of the asymmetric top. J. Chem. Phys. 1951, 19:1131.
-
(1951)
J. Chem. Phys.
, vol.19
, pp. 1131
-
-
Stripp, K.1
Kirkwood, J.2
-
53
-
-
54949103251
-
Temperature and isotope effects on water cluster ions with path integral molecular dynamics based on the forth order Trotter expansion
-
Suzuki K., Shiga M., Tachikawa M. Temperature and isotope effects on water cluster ions with path integral molecular dynamics based on the forth order Trotter expansion. J. Chem. Phys. 2008, 129:144310.
-
(2008)
J. Chem. Phys.
, vol.129
, pp. 144310
-
-
Suzuki, K.1
Shiga, M.2
Tachikawa, M.3
-
55
-
-
0000160433
-
Vibrational relaxation in simple fluids - comparison of theory and simulation
-
Tuckerman M., Berne B. Vibrational relaxation in simple fluids - comparison of theory and simulation. J. Chem. Phys. 1993, 98:7301.
-
(1993)
J. Chem. Phys.
, vol.98
, pp. 7301
-
-
Tuckerman, M.1
Berne, B.2
-
56
-
-
37049172817
-
The thermodynamic properties of isotopic substances
-
Urey H. The thermodynamic properties of isotopic substances. J. Chem. Soc. 1947, 562-581.
-
(1947)
J. Chem. Soc.
, pp. 562-581
-
-
Urey, H.1
-
57
-
-
34648843492
-
Efficient estimators for quantum instanton evaluation of the kinetic isotope effects: application to the intramolecular hydrogen transfer in pentadiene
-
Vanicek J., Miller W. Efficient estimators for quantum instanton evaluation of the kinetic isotope effects: application to the intramolecular hydrogen transfer in pentadiene. J. Chem. Phys. 2007, 127:114309.
-
(2007)
J. Chem. Phys.
, vol.127
, pp. 114309
-
-
Vanicek, J.1
Miller, W.2
-
58
-
-
0036592296
-
Thermodynamic properties of ordinary water
-
Wagner W., Pruβ A. Thermodynamic properties of ordinary water. J. Chem. Ref. Data 2002, 31:387-535.
-
(2002)
J. Chem. Ref. Data
, vol.31
, pp. 387-535
-
-
Wagner, W.1
Prub, A.2
-
60
-
-
65949109276
-
On the applicability of centroid and ring polymer path integral molecular dynamics for vibrational spectroscopy
-
Witt A., Ivanov S., Shiga M., Forbert H., Marx D. On the applicability of centroid and ring polymer path integral molecular dynamics for vibrational spectroscopy. J. Chem. Phys. 2009, 130:194510.
-
(2009)
J. Chem. Phys.
, vol.130
, pp. 194510
-
-
Witt, A.1
Ivanov, S.2
Shiga, M.3
Forbert, H.4
Marx, D.5
-
61
-
-
18744406531
-
Path integral evaluation of the quantum instanton rare constant for proton transfer in a polar solvent
-
Yamamoto T., Miller W. Path integral evaluation of the quantum instanton rare constant for proton transfer in a polar solvent. J. Chem. Phys. 2005, 122:044106.
-
(2005)
J. Chem. Phys.
, vol.122
, pp. 044106
-
-
Yamamoto, T.1
Miller, W.2
-
62
-
-
30744437399
-
Flexible simple point-charge water model with improved liquid-state properties
-
Yujie W., Tepper H., Voth A. Flexible simple point-charge water model with improved liquid-state properties. J. Chem. Phys. 2006, 124:024503.
-
(2006)
J. Chem. Phys.
, vol.124
, pp. 024503
-
-
Yujie, W.1
Tepper, H.2
Voth, A.3
-
63
-
-
67650752131
-
Path integral evaluation of equilibrium isotope effects
-
Zimmermann T., Vanicek J. Path integral evaluation of equilibrium isotope effects. J. Chem. Phys. 2009, 131:024111.
-
(2009)
J. Chem. Phys.
, vol.131
, pp. 024111
-
-
Zimmermann, T.1
Vanicek, J.2
-
64
-
-
84863328750
-
Isotope effects in water as investigated by neutro diffraction and path integral molecular dynamics
-
Zeidler A., Salmon P.S., Fischer H.E., Neuefeind J.C., Simonson J.M., Markland T.E. Isotope effects in water as investigated by neutro diffraction and path integral molecular dynamics. J. Phys.: Condens. Matter 2012, 24:284126.
-
(2012)
J. Phys.: Condens. Matter
, vol.24
, pp. 284126
-
-
Zeidler, A.1
Salmon, P.S.2
Fischer, H.E.3
Neuefeind, J.C.4
Simonson, J.M.5
Markland, T.E.6
|