-
1
-
-
0001945228
-
Theoretical and experimental aspects of isotope effects in chemical kinetics
-
Bigeleisen, J.; Wolfsberg, M. Theoretical and experimental aspects of isotope effects in chemical kinetics Advances in Chemical Physics 1957, 1, 15-76 10.1002/9780470143476.ch2
-
(1957)
Advances in Chemical Physics
, vol.1
, pp. 15-76
-
-
Bigeleisen, J.1
Wolfsberg, M.2
-
2
-
-
0001049015
-
Direct dynamics calculation of the kinetic isotope effect for an organic hydrogen-transfer reaction, including corner-cutting tunneling in 21 dimensions
-
Liu, Y. P.; Lu, D. H.; Gonzalez-Lafont, A.; Truhlar, D. G.; Garrett, B. C. Direct dynamics calculation of the kinetic isotope effect for an organic hydrogen-transfer reaction, including corner-cutting tunneling in 21 dimensions J. Am. Chem. Soc. 1993, 115, 7806-7817 10.1021/ja00070a029
-
(1993)
J. Am. Chem. Soc.
, vol.115
, pp. 7806-7817
-
-
Liu, Y.P.1
Lu, D.H.2
Gonzalez-Lafont, A.3
Truhlar, D.G.4
Garrett, B.C.5
-
3
-
-
33749159453
-
Heat capacity of α- Ga N: Isotope effects
-
Kremer, R.; Cardona, M.; Schmitt, E.; Blumm, J.; Estreicher, S.; Sanati, M.; Bockowski, M.; Grzegory, I.; Suski, T.; Jezowski, A. Heat capacity of α- Ga N: Isotope effects Phys. Rev. B: Condens. Matter Mater. Phys. 2005, 72, 075209 10.1103/PhysRevB.72.075209
-
(2005)
Phys. Rev. B: Condens. Matter Mater. Phys.
, vol.72
, pp. 075209
-
-
Kremer, R.1
Cardona, M.2
Schmitt, E.3
Blumm, J.4
Estreicher, S.5
Sanati, M.6
Bockowski, M.7
Grzegory, I.8
Suski, T.9
Jezowski, A.10
-
4
-
-
5544261586
-
Theory of deep inelastic neutron scattering. II. Application to normal and superfluid He 4
-
Silver, R. N. Theory of deep inelastic neutron scattering. II. Application to normal and superfluid He 4 Phys. Rev. B: Condens. Matter Mater. Phys. 1989, 39, 4022 10.1103/PhysRevB.39.4022
-
(1989)
Phys. Rev. B: Condens. Matter Mater. Phys.
, vol.39
, pp. 4022
-
-
Silver, R.N.1
-
5
-
-
29244478967
-
Measurement of momentum distribution of lightatoms and molecules in condensed matter systems using inelastic neutron scattering
-
Andreani, C.; Colognesi, D.; Mayers, J.; Reiter, G.; Senesi, R. Measurement of momentum distribution of lightatoms and molecules in condensed matter systems using inelastic neutron scattering Adv. Phys. 2005, 54, 377-469 10.1080/00018730500403136
-
(2005)
Adv. Phys.
, vol.54
, pp. 377-469
-
-
Andreani, C.1
Colognesi, D.2
Mayers, J.3
Reiter, G.4
Senesi, R.5
-
6
-
-
43049105000
-
Proton momentum distribution of liquid water from room temperature to the supercritical phase
-
Pantalei, C.; Pietropaolo, A.; Senesi, R.; Imberti, S.; Andreani, C.; Mayers, J.; Burnham, C.; Reiter, G. Proton momentum distribution of liquid water from room temperature to the supercritical phase Phys. Rev. Lett. 2008, 100, 177801 10.1103/PhysRevLett.100.177801
-
(2008)
Phys. Rev. Lett.
, vol.100
, pp. 177801
-
-
Pantalei, C.1
Pietropaolo, A.2
Senesi, R.3
Imberti, S.4
Andreani, C.5
Mayers, J.6
Burnham, C.7
Reiter, G.8
-
7
-
-
41549146725
-
Excess of proton mean kinetic energy in supercooled water
-
Pietropaolo, A.; Senesi, R.; Andreani, C.; Botti, A.; Ricci, M.; Bruni, F. Excess of proton mean kinetic energy in supercooled water Phys. Rev. Lett. 2008, 100, 127802 10.1103/PhysRevLett.100.127802
-
(2008)
Phys. Rev. Lett.
, vol.100
, pp. 127802
-
-
Pietropaolo, A.1
Senesi, R.2
Andreani, C.3
Botti, A.4
Ricci, M.5
Bruni, F.6
-
8
-
-
82555169638
-
Ground state proton dynamics in stable phases of water
-
Andreani, C.; Colognesi, D.; Pietropaolo, A.; Senesi, R. Ground state proton dynamics in stable phases of water Chem. Phys. Lett. 2011, 518, 1-6 10.1016/j.cplett.2011.09.036
-
(2011)
Chem. Phys. Lett.
, vol.518
, pp. 1-6
-
-
Andreani, C.1
Colognesi, D.2
Pietropaolo, A.3
Senesi, R.4
-
9
-
-
84855958685
-
Spherical momentum distribution of the protons in hexagonal ice from modeling of inelastic neutron scattering data
-
Flammini, D.; Pietropaolo, A.; Senesi, R.; Andreani, C.; McBride, F.; Hodgson, A.; Adams, M. a.; Lin, L.; Car, R. Spherical momentum distribution of the protons in hexagonal ice from modeling of inelastic neutron scattering data J. Chem. Phys. 2012, 136, 024504 10.1063/1.3675838
-
(2012)
J. Chem. Phys.
, vol.136
, pp. 024504
-
-
Flammini, D.1
Pietropaolo, A.2
Senesi, R.3
Andreani, C.4
McBride, F.5
Hodgson, A.6
Adams, M.A.7
Lin, L.8
Car, R.9
-
10
-
-
84890130452
-
Temperature dependence of the zero point kinetic energy in ice and water above room temperature
-
Senesi, R.; Romanelli, G.; Adams, M. A.; Andreani, C. Temperature dependence of the zero point kinetic energy in ice and water above room temperature Chem. Phys. 2013, 427, 111-116 10.1016/j.chemphys.2013.09.010
-
(2013)
Chem. Phys.
, vol.427
, pp. 111-116
-
-
Senesi, R.1
Romanelli, G.2
Adams, M.A.3
Andreani, C.4
-
11
-
-
84890118010
-
A combined INS and DINS study of proton quantum dynamics of ice and water across the triple point and in the supercritical phase
-
Andreani, C.; Romanelli, G.; Senesi, R. A combined INS and DINS study of proton quantum dynamics of ice and water across the triple point and in the supercritical phase Chem. Phys. 2013, 427, 106-110 10.1016/j.chemphys.2013.07.009
-
(2013)
Chem. Phys.
, vol.427
, pp. 106-110
-
-
Andreani, C.1
Romanelli, G.2
Senesi, R.3
-
12
-
-
84918770348
-
The Harmonic Picture of Nuclear Mean Kinetic Energies in Heavy Water
-
Romanelli, G.; Fernandez-Alonso, F.; Andreani, C. The Harmonic Picture of Nuclear Mean Kinetic Energies in Heavy Water Journal of Physics: Conference Series 2014, 571, 012003 10.1088/1742-6596/571/1/012003
-
(2014)
Journal of Physics: Conference Series
, vol.571
, pp. 012003
-
-
Romanelli, G.1
Fernandez-Alonso, F.2
Andreani, C.3
-
13
-
-
33750016847
-
A quantitative account of quantum effects in liquid water
-
Fanourgakis, G.; Schenter, G.; Xantheas, S. A quantitative account of quantum effects in liquid water J. Chem. Phys. 2006, 125, 141102 10.1063/1.2358137
-
(2006)
J. Chem. Phys.
, vol.125
, pp. 141102
-
-
Fanourgakis, G.1
Schenter, G.2
Xantheas, S.3
-
14
-
-
34548101455
-
Quantum effects in liquid water from an ab initio-based polarizable force field
-
Paesani, F.; Iuchi, S.; Voth, G. A. Quantum effects in liquid water from an ab initio-based polarizable force field J. Chem. Phys. 2007, 127, 074506 10.1063/1.2759484
-
(2007)
J. Chem. Phys.
, vol.127
, pp. 074506
-
-
Paesani, F.1
Iuchi, S.2
Voth, G.A.3
-
15
-
-
34547336719
-
Proton momentum distribution in water: An open path integral molecular dynamics study
-
Morrone, J. A.; Srinivasan, V.; Sebastiani, D.; Car, R. Proton momentum distribution in water: an open path integral molecular dynamics study J. Chem. Phys. 2007, 126, 234504 10.1063/1.2745291
-
(2007)
J. Chem. Phys.
, vol.126
, pp. 234504
-
-
Morrone, J.A.1
Srinivasan, V.2
Sebastiani, D.3
Car, R.4
-
16
-
-
81155133779
-
Correlated Tunneling in Hydrogen Bonds
-
Lin, L.; Morrone, J. A.; Car, R. Correlated Tunneling in Hydrogen Bonds J. Stat. Phys. 2011, 145, 365-384 10.1007/s10955-011-0320-x
-
(2011)
J. Stat. Phys.
, vol.145
, pp. 365-384
-
-
Lin, L.1
Morrone, J.A.2
Car, R.3
-
17
-
-
79955631453
-
Quantum nature of the hydrogen bond
-
Li, X.-Z.; Walker, B.; Michaelides, A. Quantum nature of the hydrogen bond Proc. Natl. Acad. Sci. U. S. A. 2011, 108, 6369-6373 10.1073/pnas.1016653108
-
(2011)
Proc. Natl. Acad. Sci. U. S. A.
, vol.108
, pp. 6369-6373
-
-
Li, X.-Z.1
Walker, B.2
Michaelides, A.3
-
18
-
-
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. U. S. A. 2012, 109, 7988-7991 10.1073/pnas.1203365109
-
(2012)
Proc. Natl. Acad. Sci. U. S. A.
, vol.109
, pp. 7988-7991
-
-
Markland, T.E.1
Berne, B.2
-
19
-
-
84885136972
-
Direct Measurement of Competing Quantum Effects on the Kinetic Energy of Heavy Water upon Melting
-
Romanelli, G.; Ceriotti, M.; Manolopoulos, D. E.; Pantalei, C.; Senesi, R.; Andreani, C. Direct Measurement of Competing Quantum Effects on the Kinetic Energy of Heavy Water upon Melting J. Phys. Chem. Lett. 2013, 4, 3251-3256 10.1021/jz401538r
-
(2013)
J. Phys. Chem. Lett.
, vol.4
, pp. 3251-3256
-
-
Romanelli, G.1
Ceriotti, M.2
Manolopoulos, D.E.3
Pantalei, C.4
Senesi, R.5
Andreani, C.6
-
20
-
-
84921304835
-
Quantum fluctuations and isotope effects in ab initio descriptions of water
-
Wang, L.; Ceriotti, M.; Markland, T. E. Quantum fluctuations and isotope effects in ab initio descriptions of water J. Chem. Phys. 2014, 141, 104502 10.1063/1.4894287
-
(2014)
J. Chem. Phys.
, vol.141
, pp. 104502
-
-
Wang, L.1
Ceriotti, M.2
Markland, T.E.3
-
21
-
-
84899125383
-
Equilibrium fractionation of H and O isotopes in water from path integral molecular dynamics
-
Pinilla, C.; Blanchard, M.; Balan, E.; Ferlat, G.; Vuilleumier, R.; Mauri, F. Equilibrium fractionation of H and O isotopes in water from path integral molecular dynamics Geochim. Cosmochim. Acta 2014, 135, 203-216 10.1016/j.gca.2014.03.027
-
(2014)
Geochim. Cosmochim. Acta
, vol.135
, pp. 203-216
-
-
Pinilla, C.1
Blanchard, M.2
Balan, E.3
Ferlat, G.4
Vuilleumier, R.5
Mauri, F.6
-
22
-
-
84946552261
-
Stability of Complex Biomolecular Structures: Van der Waals, Hydrogen Bond Cooperativity, and Nuclear Quantum Effects
-
Rossi, M.; Fang, W.; Michaelides, A. Stability of Complex Biomolecular Structures: van der Waals, Hydrogen Bond Cooperativity, and Nuclear Quantum Effects J. Phys. Chem. Lett. 2015, 6, 4233-4238 10.1021/acs.jpclett.5b01899
-
(2015)
J. Phys. Chem. Lett.
, vol.6
, pp. 4233-4238
-
-
Rossi, M.1
Fang, W.2
Michaelides, A.3
-
23
-
-
41549146725
-
Excess of Proton Mean Kinetic Energy in Supercooled Water
-
Pietropaolo, A.; Senesi, R.; Andreani, C.; Botti, A.; Ricci, M. a.; Bruni, F. Excess of Proton Mean Kinetic Energy in Supercooled Water Phys. Rev. Lett. 2008, 100, 2-5 10.1103/PhysRevLett.100.127802
-
(2008)
Phys. Rev. Lett.
, vol.100
, pp. 2-5
-
-
Pietropaolo, A.1
Senesi, R.2
Andreani, C.3
Botti, A.4
Ricci, M.A.5
Bruni, F.6
-
24
-
-
68649098551
-
Reply to the Comment by A. K. Soper
-
Pietropaolo, A.; Senesi, R.; Andreani, C.; Botti, A.; Ricci, M. A.; Bruni, F. et al. Reply to the Comment by A. K. Soper Phys. Rev. Lett. 2009, 103, 69802 10.1103/PhysRevLett.103.069802
-
(2009)
Phys. Rev. Lett.
, vol.103
, pp. 69802
-
-
Pietropaolo, A.1
Senesi, R.2
Andreani, C.3
Botti, A.4
Ricci, M.A.5
Bruni, F.6
-
25
-
-
68649091033
-
Comment on "excess of Proton Mean Kinetic Energy in Supercooled Water"
-
Soper, A. K. Comment on "Excess of Proton Mean Kinetic Energy in Supercooled Water" Phys. Rev. Lett. 2009, 103, 69801 10.1103/PhysRevLett.103.069801
-
(2009)
Phys. Rev. Lett.
, vol.103
, pp. 69801
-
-
Soper, A.K.1
-
26
-
-
67649580797
-
A new water anomaly: The temperature dependence of the proton mean kinetic energy
-
Flammini, D.; Ricci, M. a.; Bruni, F. A new water anomaly: the temperature dependence of the proton mean kinetic energy J. Chem. Phys. 2009, 130, 236101 10.1063/1.3142700
-
(2009)
J. Chem. Phys.
, vol.130
, pp. 236101
-
-
Flammini, D.1
Ricci, M.A.2
Bruni, F.3
-
27
-
-
80052357863
-
Kinetic energy of protons in ice Ih and water: A path integral study
-
Ramírez, R.; Herrero, C. P. Kinetic energy of protons in ice Ih and water: A path integral study Phys. Rev. B: Condens. Matter Mater. Phys. 2011, 84, 064130 10.1103/PhysRevB.84.064130
-
(2011)
Phys. Rev. B: Condens. Matter Mater. Phys.
, vol.84
, pp. 064130
-
-
Ramírez, R.1
Herrero, C.P.2
-
28
-
-
84975248835
-
Direct measurements of quantum kinetic energy tensor in stable and metastable water near the triple point: An experimental benchmark
-
Andreani, C.; Romanelli, G.; Senesi, R. Direct measurements of quantum kinetic energy tensor in stable and metastable water near the triple point: an experimental benchmark J. Phys. Chem. Lett. 2016, 10.1021/acs.jpclett.6b00926
-
(2016)
J. Phys. Chem. Lett.
-
-
Andreani, C.1
Romanelli, G.2
Senesi, R.3
-
29
-
-
84903362668
-
The quantum nature of the OH stretching mode in ice and water probed by neutron scattering experiments
-
Senesi, R.; Flammini, D.; Kolesnikov, A. I.; Murray, é D.; Galli, G.; Andreani, C. The quantum nature of the OH stretching mode in ice and water probed by neutron scattering experiments J. Chem. Phys. 2013, 139, 074504 10.1063/1.4818494
-
(2013)
J. Chem. Phys.
, vol.139
, pp. 074504
-
-
Senesi, R.1
Flammini, D.2
Kolesnikov, A.I.3
Murray, E.D.4
Galli, G.5
Andreani, C.6
-
30
-
-
65249097326
-
Water Modeled As an Intermediate Element between Carbon and Silicon
-
Molinero, V.; Moore, E. B. Water Modeled As an Intermediate Element between Carbon and Silicon J. Phys. Chem. B 2009, 113, 4008-4016 10.1021/jp805227c
-
(2009)
J. Phys. Chem. B
, vol.113
, pp. 4008-4016
-
-
Molinero, V.1
Moore, E.B.2
-
31
-
-
77951127031
-
Towards an ab initio flexible potential for water, and post-harmonic quantum vibrational analysis of water clusters
-
Wang, Y.; Bowman, J. M. Towards an ab initio flexible potential for water, and post-harmonic quantum vibrational analysis of water clusters Chem. Phys. Lett. 2010, 491, 1-10 10.1016/j.cplett.2010.03.025
-
(2010)
Chem. Phys. Lett.
, vol.491
, pp. 1-10
-
-
Wang, Y.1
Bowman, J.M.2
-
32
-
-
84906239013
-
Development of a "first-Principles" Water Potential with Flexible Monomers. III. Liquid Phase Properties
-
Medders, G. R.; Babin, V.; Paesani, F. Development of a "First-Principles" Water Potential with Flexible Monomers. III. Liquid Phase Properties J. Chem. Theory Comput. 2014, 10, 2906-2910 10.1021/ct5004115
-
(2014)
J. Chem. Theory Comput.
, vol.10
, pp. 2906-2910
-
-
Medders, G.R.1
Babin, V.2
Paesani, F.3
-
33
-
-
84887797284
-
Bulk liquid water at ambient temperature and pressure from mp2 theory
-
Del Ben, M.; Schönherr, M.; Hutter, J.; Vandevondele, J. Bulk liquid water at ambient temperature and pressure from mp2 theory J. Phys. Chem. Lett. 2013, 4, 3753-3759 10.1021/jz401931f
-
(2013)
J. Phys. Chem. Lett.
, vol.4
, pp. 3753-3759
-
-
Del Ben, M.1
Schönherr, M.2
Hutter, J.3
Vandevondele, J.4
-
34
-
-
84928481663
-
Ab initio molecular dynamics simulation of liquid water by quantum Monte Carlo
-
Zen, A.; Luo, Y.; Mazzola, G.; Guidoni, L.; Sorella, S. Ab initio molecular dynamics simulation of liquid water by quantum Monte Carlo J. Chem. Phys. 2015, 142, 144111 10.1063/1.4917171
-
(2015)
J. Chem. Phys.
, vol.142
, pp. 144111
-
-
Zen, A.1
Luo, Y.2
Mazzola, G.3
Guidoni, L.4
Sorella, S.5
-
35
-
-
67650770626
-
Competing quantum effects in the dynamics of a flexible water model
-
Habershon, S.; Markland, T. E.; Manolopoulos, D. E. Competing quantum effects in the dynamics of a flexible water model J. Chem. Phys. 2009, 131, 024501 10.1063/1.3167790
-
(2009)
J. Chem. Phys.
, vol.131
, pp. 024501
-
-
Habershon, S.1
Markland, T.E.2
Manolopoulos, D.E.3
-
36
-
-
29244471731
-
A general purpose model for the condensed phases of water: TIP4P/2005
-
Abascal, J. L. F.; Vega, C. A general purpose model for the condensed phases of water: TIP4P/2005 J. Chem. Phys. 2005, 123, 234505 10.1063/1.2121687
-
(2005)
J. Chem. Phys.
, vol.123
, pp. 234505
-
-
Abascal, J.L.F.1
Vega, C.2
-
37
-
-
0031094323
-
The determination of an accurate isotope dependent potential energy surface for water from extensive ab initio calculations and experimental data
-
Partridge, H.; Schwenke, D. W. The determination of an accurate isotope dependent potential energy surface for water from extensive ab initio calculations and experimental data J. Chem. Phys. 1997, 106, 4618 10.1063/1.473987
-
(1997)
J. Chem. Phys.
, vol.106
, pp. 4618
-
-
Partridge, H.1
Schwenke, D.W.2
-
38
-
-
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. Development of a "First Principles" Water Potential with Flexible Monomers: Dimer Potential Energy Surface, VRT Spectrum, and Second Virial Coefficient J. Chem. Theory Comput. 2013, 9, 5395-5403 10.1021/ct400863t
-
(2013)
J. Chem. Theory Comput.
, vol.9
, pp. 5395-5403
-
-
Babin, V.1
Leforestier, C.2
Paesani, F.3
-
39
-
-
84898491789
-
Development of a "first Principles" Water Potential with Flexible Monomers. II: Trimer Potential Energy Surface, Third Virial Coefficient, and Small Clusters
-
Babin, V.; Medders, G. R.; Paesani, F. Development of a "First Principles" Water Potential with Flexible Monomers. II: Trimer Potential Energy Surface, Third Virial Coefficient, and Small Clusters J. Chem. Theory Comput. 2014, 10, 1599-1607 10.1021/ct500079y
-
(2014)
J. Chem. Theory Comput.
, vol.10
, pp. 1599-1607
-
-
Babin, V.1
Medders, G.R.2
Paesani, F.3
-
40
-
-
34047127421
-
Generalized Neural-Network Representation of High-Dimensional Potential-Energy Surfaces
-
Behler, J.; Parrinello, M. Generalized Neural-Network Representation of High-Dimensional Potential-Energy Surfaces Phys. Rev. Lett. 2007, 98, 146401 10.1103/PhysRevLett.98.146401
-
(2007)
Phys. Rev. Lett.
, vol.98
, pp. 146401
-
-
Behler, J.1
Parrinello, M.2
-
42
-
-
0000189651
-
Density-functional thermochemistry. III. The role of exact exchange
-
Becke, A. D. Density-functional thermochemistry. III. The role of exact exchange J. Chem. Phys. 1993, 98, 5648 10.1063/1.464913
-
(1993)
J. Chem. Phys.
, vol.98
, pp. 5648
-
-
Becke, A.D.1
-
43
-
-
77951680464
-
A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu
-
Grimme, S.; Antony, J.; Ehrlich, S.; Krieg, H. A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu J. Chem. Phys. 2010, 132, 154104 10.1063/1.3382344
-
(2010)
J. Chem. Phys.
, vol.132
, pp. 154104
-
-
Grimme, S.1
Antony, J.2
Ehrlich, S.3
Krieg, H.4
-
44
-
-
84964620167
-
Probing Defects and Correlations in the Hydrogen-Bond Network of ab Initio Water
-
Gasparotto, P.; Hassanali, A. A.; Ceriotti, M. Probing Defects and Correlations in the Hydrogen-Bond Network of ab Initio Water J. Chem. Theory Comput. 2016, 12, 1953-1964 10.1021/acs.jctc.5b01138
-
(2016)
J. Chem. Theory Comput.
, vol.12
, pp. 1953-1964
-
-
Gasparotto, P.1
Hassanali, A.A.2
Ceriotti, M.3
-
45
-
-
0035066928
-
Referencing strategies and techniques in stable isotope ratio analysis
-
Werner, R. A.; Brand, W. A. Referencing strategies and techniques in stable isotope ratio analysis Rapid Commun. Mass Spectrom. 2001, 15, 501-519 10.1002/rcm.258
-
(2001)
Rapid Commun. Mass Spectrom.
, vol.15
, pp. 501-519
-
-
Werner, R.A.1
Brand, W.A.2
-
46
-
-
84893737295
-
I-PI: A Python interface for ab initio path integral molecular dynamics simulations
-
Ceriotti, M.; More, J.; Manolopoulos, D. E. i-PI: A Python interface for ab initio path integral molecular dynamics simulations Comput. Phys. Commun. 2014, 185, 1019-1026 10.1016/j.cpc.2013.10.027
-
(2014)
Comput. Phys. Commun.
, vol.185
, pp. 1019-1026
-
-
Ceriotti, M.1
More, J.2
Manolopoulos, D.E.3
-
47
-
-
77957738954
-
Efficient stochastic thermostatting of path integral molecular dynamics
-
Ceriotti, M.; Parrinello, M.; Markland, T. E.; Manolopoulos, D. E. Efficient stochastic thermostatting of path integral molecular dynamics J. Chem. Phys. 2010, 133, 124104 10.1063/1.3489925
-
(2010)
J. Chem. Phys.
, vol.133
, pp. 124104
-
-
Ceriotti, M.1
Parrinello, M.2
Markland, T.E.3
Manolopoulos, D.E.4
-
48
-
-
33846086933
-
Canonical sampling through velocity rescaling
-
Bussi, G.; Donadio, D.; Parrinello, M. Canonical sampling through velocity rescaling J. Chem. Phys. 2007, 126, 014101 10.1063/1.2408420
-
(2007)
J. Chem. Phys.
, vol.126
, pp. 014101
-
-
Bussi, G.1
Donadio, D.2
Parrinello, M.3
-
49
-
-
77951130475
-
Colored-Noise Thermostats à la Carte
-
Ceriotti, M.; Bussi, G.; Parrinello, M. Colored-Noise Thermostats à la Carte J. Chem. Theory Comput. 2010, 6, 1170-1180 10.1021/ct900563s
-
(2010)
J. Chem. Theory Comput.
, vol.6
, pp. 1170-1180
-
-
Ceriotti, M.1
Bussi, G.2
Parrinello, M.3
-
50
-
-
0001691292
-
Unit cells for the simulation of hexagonal ice
-
Hayward, J. A.; Reimers, J. R. Unit cells for the simulation of hexagonal ice J. Chem. Phys. 1997, 106, 1518-1529 10.1063/1.473300
-
(1997)
J. Chem. Phys.
, vol.106
, pp. 1518-1529
-
-
Hayward, J.A.1
Reimers, J.R.2
-
51
-
-
84937598670
-
Direct path integral estimators for isotope fractionation ratios
-
Cheng, B.; Ceriotti, M. Direct path integral estimators for isotope fractionation ratios J. Chem. Phys. 2014, 141, 244112 10.1063/1.4904293
-
(2014)
J. Chem. Phys.
, vol.141
, pp. 244112
-
-
Cheng, B.1
Ceriotti, M.2
-
52
-
-
84873976233
-
A Surface-Specific Isotope Effect in Mixtures of Light and Heavy Water
-
Liu, J.; Andino, R. S.; Miller, C. M.; Chen, X.; Wilkins, D. M.; Ceriotti, M.; Manolopoulos, D. E. A Surface-Specific Isotope Effect in Mixtures of Light and Heavy Water J. Phys. Chem. C 2013, 117, 2944-2951 10.1021/jp311986m
-
(2013)
J. Phys. Chem. C
, vol.117
, pp. 2944-2951
-
-
Liu, J.1
Andino, R.S.2
Miller, C.M.3
Chen, X.4
Wilkins, D.M.5
Ceriotti, M.6
Manolopoulos, D.E.7
-
53
-
-
0028579027
-
Liquid-vapor fractionation of oxygen and hydrogen isotopes of water from the freezing to the critical temperature
-
Horita, J.; Wesolowski, D. J. Liquid-vapor fractionation of oxygen and hydrogen isotopes of water from the freezing to the critical temperature Geochim. Cosmochim. Acta 1994, 58, 3425-3437 10.1016/0016-7037(94)90096-5
-
(1994)
Geochim. Cosmochim. Acta
, vol.58
, pp. 3425-3437
-
-
Horita, J.1
Wesolowski, D.J.2
-
54
-
-
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 10.1111/j.2153-3490.1967.tb01465.x
-
(1967)
Tellus
, vol.19
, pp. 122
-
-
Merlivat, L.1
Nief, G.2
-
55
-
-
0007652506
-
Fractionation factor of 18O between water vapour and ice
-
Majoube, M. Fractionation factor of 18O between water vapour and ice Nature 1970, 226, 1242-1242 10.1038/2261242a0
-
(1970)
Nature
, vol.226
, pp. 1242
-
-
Majoube, M.1
-
56
-
-
33947330650
-
Hydrogen and oxygen isotope fractionation between ice and water
-
O'Neil, J. R. Hydrogen and oxygen isotope fractionation between ice and water J. Phys. Chem. 1968, 72, 3683-3684 10.1021/j100856a060
-
(1968)
J. Phys. Chem.
, vol.72
, pp. 3683-3684
-
-
O'Neil, J.R.1
-
57
-
-
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. C.; Johnsen, S. J.; Madsen, M. B. 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 10.1002/rcm.6668
-
(2013)
Rapid Commun. Mass Spectrom.
, vol.27
, pp. 2149-2158
-
-
Ellehoj, M.1
Steen-Larsen, H.C.2
Johnsen, S.J.3
Madsen, M.B.4
-
58
-
-
84884616048
-
Nuclear quantum effects and hydrogen bond fluctuations in water
-
Ceriotti, M.; Cuny, J.; Parrinello, M.; Manolopoulos, D. E. Nuclear quantum effects and hydrogen bond fluctuations in water Proc. Natl. Acad. Sci. U. S. A. 2013, 110, 15591-6 10.1073/pnas.1308560110
-
(2013)
Proc. Natl. Acad. Sci. U. S. A.
, vol.110
, pp. 15591-15596
-
-
Ceriotti, M.1
Cuny, J.2
Parrinello, M.3
Manolopoulos, D.E.4
-
59
-
-
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 10.1063/1.4772676
-
(2013)
J. Chem. Phys.
, vol.138
, pp. 014112
-
-
Ceriotti, M.1
Markland, T.E.2
-
60
-
-
33847194737
-
On energy estimators in path integral Monte Carlo simulations: Dependence of accuracy on algorithm
-
Cao, J.; Berne, B. J. On energy estimators in path integral Monte Carlo simulations: Dependence of accuracy on algorithm J. Chem. Phys. 1989, 91, 6359 10.1063/1.457403
-
(1989)
J. Chem. Phys.
, vol.91
, pp. 6359
-
-
Cao, J.1
Berne, B.J.2
-
61
-
-
84866081674
-
Efficient First-Principles Calculation of the Quantum Kinetic Energy and Momentum Distribution of Nuclei
-
Ceriotti, M.; Manolopoulos, D. E. Efficient First-Principles Calculation of the Quantum Kinetic Energy and Momentum Distribution of Nuclei Phys. Rev. Lett. 2012, 109, 100604 10.1103/PhysRevLett.109.100604
-
(2012)
Phys. Rev. Lett.
, vol.109
, pp. 100604
-
-
Ceriotti, M.1
Manolopoulos, D.E.2
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