-
1
-
-
33947348198
-
The Entropy of Water and the Third Law of Thermodynamics. The Heat Capacity of Ice from 15 to 273 K
-
Giauque, W. F.; Stout, J. W. The Entropy of Water and the Third Law of Thermodynamics. The Heat Capacity of Ice from 15 to 273 K J. Am. Chem. Soc. 1936, 58, 1144-1150
-
(1936)
J. Am. Chem. Soc.
, vol.58
, pp. 1144-1150
-
-
Giauque, W.F.1
Stout, J.W.2
-
2
-
-
0346735076
-
A Theory of Water and Ionic Solution, with Particular Reference to Hydrogen and Hydroxyl Ions
-
Bernal, J. D.; Fowler, R. H. A Theory of Water and Ionic Solution, with Particular Reference to Hydrogen and Hydroxyl Ions J. Chem. Phys. 1933, 1, 515-548
-
(1933)
J. Chem. Phys.
, vol.1
, pp. 515-548
-
-
Bernal, J.D.1
Fowler, R.H.2
-
3
-
-
33947346630
-
The Structure and Entropy of Ice and of Other Crystals with Some Randomness of Atomic Arrangement
-
Pauling, L. The Structure and Entropy of Ice and of Other Crystals with Some Randomness of Atomic Arrangement J. Am. Chem. Soc. 1935, 57, 2680-2684
-
(1935)
J. Am. Chem. Soc.
, vol.57
, pp. 2680-2684
-
-
Pauling, L.1
-
4
-
-
18244367847
-
Lattice Statistics of Hydrogen Bonded Crystals. I. The Residual Entropy of Ice
-
Nagle, J. F. Lattice Statistics of Hydrogen Bonded Crystals. I. The Residual Entropy of Ice J. Math. Phys. 1966, 7, 1484-1491
-
(1966)
J. Math. Phys.
, vol.7
, pp. 1484-1491
-
-
Nagle, J.F.1
-
5
-
-
0037426171
-
An efficient orbital transformation method for electronic structure calculations
-
VandeVondele, J.; Hutter, J. An efficient orbital transformation method for electronic structure calculations J. Chem. Phys. 2003, 118, 4365-4369
-
(2003)
J. Chem. Phys.
, vol.118
, pp. 4365-4369
-
-
Vandevondele, J.1
Hutter, J.2
-
6
-
-
61349180195
-
Accurate Molecular Van der Waals Interactions from Ground-State Electron Density and Free-Atom Reference Data
-
Tkatchenko, A.; Scheffler, M. Accurate Molecular Van Der Waals Interactions from Ground-State Electron Density and Free-Atom Reference Data Phys. Rev. Lett. 2009, 102, 073005
-
(2009)
Phys. Rev. Lett.
, vol.102
, pp. 073005
-
-
Tkatchenko, A.1
Scheffler, M.2
-
7
-
-
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
-
(2010)
J. Chem. Phys.
, vol.132
, pp. 154104
-
-
Grimme, S.1
Antony, J.2
Ehrlich, S.3
Krieg, H.4
-
8
-
-
77957555812
-
Higher-accuracy van der Waals density functional
-
Lee, K.; Murray, E. D.; Kong, L.; Lundqvist, B. I.; Langreth, D. C. Higher-accuracy van der Waals density functional Phys. Rev. B 2010, 82, 081101
-
(2010)
Phys. Rev. B
, vol.82
, pp. 081101
-
-
Lee, K.1
Murray, E.D.2
Kong, L.3
Lundqvist, B.I.4
Langreth, D.C.5
-
9
-
-
0001009057
-
Growth of nanometer thin ice films from water vapor studied using scanning polarization force microscopy
-
Bluhm, H.; Salmeron, M. Growth of nanometer thin ice films from water vapor studied using scanning polarization force microscopy J. Chem. Phys. 1999, 111, 6947-6954
-
(1999)
J. Chem. Phys.
, vol.111
, pp. 6947-6954
-
-
Bluhm, H.1
Salmeron, M.2
-
10
-
-
77956274107
-
Graphene Visualizes the FirstWater Adlayers on Mica at Ambient Conditions
-
Xu, K.; Cao, P.; Heath, J. R. Graphene Visualizes the FirstWater Adlayers on Mica at Ambient Conditions Science 2010, 329, 1188-1191
-
(2010)
Science
, vol.329
, pp. 1188-1191
-
-
Xu, K.1
Cao, P.2
Heath, J.R.3
-
11
-
-
84866154161
-
Two Dimensional Epitaxial Water Adlayer on Mica with Graphene Coating: An ab Initio Molecular Dynamics Study
-
Li, H.; Zeng, X. C. Two Dimensional Epitaxial Water Adlayer on Mica with Graphene Coating: An ab Initio Molecular Dynamics Study J. Chem. Theory Comput. 2012, 8, 3034-3043
-
(2012)
J. Chem. Theory Comput.
, vol.8
, pp. 3034-3043
-
-
Li, H.1
Zeng, X.C.2
-
12
-
-
14844316999
-
Novel Water Overlayer Growth on Pd(111) Characterized with Scanning Tunneling Microscopy and Density Functional Theory
-
Cerdá, J.; Michaelides, A.; Bocquet, M.-L.; Feibelman, P. J.; Mitsui, T.; Rose, M.; Fomin, E.; Salmeron, M. Novel Water Overlayer Growth on Pd(111) Characterized with Scanning Tunneling Microscopy and Density Functional Theory Phys. Rev. Lett. 2004, 93, 116101
-
(2004)
Phys. Rev. Lett.
, vol.93
, pp. 116101
-
-
Cerdá, J.1
Michaelides, A.2
Bocquet, M.-L.3
Feibelman, P.J.4
Mitsui, T.5
Rose, M.6
Fomin, E.7
Salmeron, M.8
-
13
-
-
32644467035
-
Anisotropic Water Chain Growth on Cu(110) Observed with Scanning Tunneling Microscopy
-
Yamada, T.; Tamamori, S.; Okuyama, H.; Aruga, T. Anisotropic Water Chain Growth on Cu(110) Observed with Scanning Tunneling Microscopy Phys. Rev. Lett. 2006, 96, 036105
-
(2006)
Phys. Rev. Lett.
, vol.96
, pp. 036105
-
-
Yamada, T.1
Tamamori, S.2
Okuyama, H.3
Aruga, T.4
-
14
-
-
65349090991
-
A one-dimensional ice structure built from pentagons
-
Carrasco, J.; Michaelides, A.; Forster, M.; Haq, S.; Raval, R.; Hodgson, A. A one-dimensional ice structure built from pentagons Nat. Mater. 2009, 8, 427-431
-
(2009)
Nat. Mater.
, vol.8
, pp. 427-431
-
-
Carrasco, J.1
Michaelides, A.2
Forster, M.3
Haq, S.4
Raval, R.5
Hodgson, A.6
-
15
-
-
75249096878
-
Nano-ice on Boron Nitride Nanomesh: Accessing Proton Disorder
-
Ma, H.; Brugger, T.; Berner, S.; Ding, Y.; Iannuzzi, M.; Hutter, J.; Osterwalder, J.; Greber, T. Nano-ice on Boron Nitride Nanomesh: Accessing Proton Disorder ChemPhysChem 2010, 11, 399-403
-
(2010)
ChemPhysChem
, vol.11
, pp. 399-403
-
-
Ma, H.1
Brugger, T.2
Berner, S.3
Ding, Y.4
Iannuzzi, M.5
Hutter, J.6
Osterwalder, J.7
Greber, T.8
-
16
-
-
79960419022
-
Investigation of Boron Nitride Nanomesh Interacting with Water
-
Ding, Y.; Iannuzzi, M.; Hutter, J. Investigation of Boron Nitride Nanomesh Interacting with Water J. Phys. Chem. C 2011, 115, 13685-13692
-
(2011)
J. Phys. Chem. C
, vol.115
, pp. 13685-13692
-
-
Ding, Y.1
Iannuzzi, M.2
Hutter, J.3
-
17
-
-
84867488519
-
Nano-ice models for the water aggregates observed on the h-BN/Rh(111) nanomesh
-
Ding, Y.; Iannuzzi, M.; Hutter, J. Nano-ice models for the water aggregates observed on the h-BN/Rh(111) nanomesh J. Phys.: Condens. Matter 2012, 24, 445002
-
(2012)
J. Phys.: Condens. Matter
, vol.24
, pp. 445002
-
-
Ding, Y.1
Iannuzzi, M.2
Hutter, J.3
-
18
-
-
0035939951
-
Formation of ordered ice nanotubes inside carbon nanotubes
-
Koga, K.; Gao, G.; Tanaka, H.; Zeng, X. Formation of ordered ice nanotubes inside carbon nanotubes Nature 2001, 412, 802
-
(2001)
Nature
, vol.412
, pp. 802
-
-
Koga, K.1
Gao, G.2
Tanaka, H.3
Zeng, X.4
-
19
-
-
33845932615
-
Multiwalled ice helixes and ice nanotubes
-
Bai, J.; Wang, J.; Zeng, X. C. Multiwalled ice helixes and ice nanotubes Proc. Natl. Acad. Sci. U.S.A. 2006, 103, 19664-19667
-
(2006)
Proc. Natl. Acad. Sci. U.S.A.
, vol.103
, pp. 19664-19667
-
-
Bai, J.1
Wang, J.2
Zeng, X.C.3
-
20
-
-
61549113479
-
Ferroelectric Ordering in Ice Nanotubes Confined in Carbon Nanotubes
-
Luo, C.; Fa, W.; Zhou, J.; Dong, J.; Zeng, X. C. Ferroelectric Ordering in Ice Nanotubes Confined in Carbon Nanotubes Nano Lett. 2008, 8, 2607-2612
-
(2008)
Nano Lett.
, vol.8
, pp. 2607-2612
-
-
Luo, C.1
Fa, W.2
Zhou, J.3
Dong, J.4
Zeng, X.C.5
-
21
-
-
19944416864
-
Ordered water inside carbon nanotubes: Formation of pentagonal to octagonal ice-nanotubes
-
Maniwa, Y.; Kataura, H.; Abe, M.; Udaka, A.; Suzuki, S.; Achiba, Y.; Kira, H.; Matsuda, K.; Kadowaki, H.; Okabe, Y. Ordered water inside carbon nanotubes: formation of pentagonal to octagonal ice-nanotubes Chem. Phys. Lett. 2005, 401, 534-538
-
(2005)
Chem. Phys. Lett.
, vol.401
, pp. 534-538
-
-
Maniwa, Y.1
Kataura, H.2
Abe, M.3
Udaka, A.4
Suzuki, S.5
Achiba, Y.6
Kira, H.7
Matsuda, K.8
Kadowaki, H.9
Okabe, Y.10
-
22
-
-
33748764682
-
Unusual Hydrogen Bonding in Water-Filled Carbon Nanotubes
-
Byl, O.; Liu, J.-C.; Wang, Y.; Yim, W.-L.; Johnson, J. K.; Yates, J. T. Unusual Hydrogen Bonding in Water-Filled Carbon Nanotubes J. Am. Chem. Soc. 2006, 128, 12090-12097
-
(2006)
J. Am. Chem. Soc.
, vol.128
, pp. 12090-12097
-
-
Byl, O.1
Liu, J.-C.2
Wang, Y.3
Yim, W.-L.4
Johnson, J.K.5
Yates, J.T.6
-
23
-
-
0037335341
-
Ab initio studies of quasi-one-dimensional pentagon and hexagon ice nanotubes
-
Bai, J.; Su, C.-R.; Parra, R. D.; Zeng, X. C.; Tanaka, H.; Koga, K.; Li, J.-M. Ab initio studies of quasi-one-dimensional pentagon and hexagon ice nanotubes J. Chem. Phys. 2003, 118, 3913-3916
-
(2003)
J. Chem. Phys.
, vol.118
, pp. 3913-3916
-
-
Bai, J.1
Su, C.-R.2
Parra, R.D.3
Zeng, X.C.4
Tanaka, H.5
Koga, K.6
Li, J.-M.7
-
24
-
-
34347343972
-
Ab initio study of ice nanotubes in isolation or inside single-walled carbon nanotubes
-
Agrawal, B. K.; Singh, V.; Pathak, A.; Srivastava, R. Ab initio study of ice nanotubes in isolation or inside single-walled carbon nanotubes Phys. Rev. B 2007, 75, 195420
-
(2007)
Phys. Rev. B
, vol.75
, pp. 195420
-
-
Agrawal, B.K.1
Singh, V.2
Pathak, A.3
Srivastava, R.4
-
25
-
-
34347336486
-
Energetics of ice nanotubes and their encapsulation in carbon nanotubes from density-functional theory
-
Kurita, T.; Okada, S.; Oshiyama, A. Energetics of ice nanotubes and their encapsulation in carbon nanotubes from density-functional theory Phys. Rev. B 2007, 75, 205424
-
(2007)
Phys. Rev. B
, vol.75
, pp. 205424
-
-
Kurita, T.1
Okada, S.2
Oshiyama, A.3
-
26
-
-
66949178617
-
Dielectric Properties of Water inside Single-Walled Carbon Nanotubes
-
Mikami, F.; Matsuda, K.; Kataura, H.; Maniwa, Y. Dielectric Properties of Water inside Single-Walled Carbon Nanotubes. ACS Nano 2009, 3, 1279-1287.
-
(2009)
ACS Nano
, vol.3
, pp. 1279-1287
-
-
Mikami, F.1
Matsuda, K.2
Kataura, H.3
Maniwa, Y.4
-
27
-
-
78649623550
-
Hydrogen-bond Networks in Finite Ice Nanotubes
-
Tokmachev, A. M.; Dronskowski, R. Hydrogen-bond Networks in Finite Ice Nanotubes J. Comput. Chem. 2011, 32, 99-105
-
(2011)
J. Comput. Chem.
, vol.32
, pp. 99-105
-
-
Tokmachev, A.M.1
Dronskowski, R.2
-
28
-
-
79952759326
-
Transition from one-dimensional water to ferroelectric ice within a supramolecular architecture
-
Zhao, H.-X.; Kong, X.-J.; Li, H.; Jin, Y.-C.; Long, L.-S.; Zeng, X. C.; Huang, R.-B.; Zheng, L.-S. Transition from one-dimensional water to ferroelectric ice within a supramolecular architecture Proc. Natl. Acad. Sci. U.S.A. 2011, 108, 3481-3486
-
(2011)
Proc. Natl. Acad. Sci. U.S.A.
, vol.108
, pp. 3481-3486
-
-
Zhao, H.-X.1
Kong, X.-J.2
Li, H.3
Jin, Y.-C.4
Long, L.-S.5
Zeng, X.C.6
Huang, R.-B.7
Zheng, L.-S.8
-
29
-
-
18844389195
-
A Theoretical Study ofWater Clusters: The Relation between Hydrogenbond Topology and Interaction Energy from Quantum-chemical Computations for Clusters with up to 22 Molecules
-
Lenz, A.; Ojamae, L. A Theoretical Study ofWater Clusters: the Relation between Hydrogenbond Topology and Interaction Energy from Quantum-chemical Computations for Clusters with up to 22 Molecules Phys. Chem. Chem. Phys. 2005, 7, 1905-1911
-
(2005)
Phys. Chem. Chem. Phys.
, vol.7
, pp. 1905-1911
-
-
Lenz, A.1
Ojamae, L.2
-
30
-
-
0037025222
-
Polyhedral Water Clusters, I: Formal Consequences of the Ice Rules
-
Anick, D. J. Polyhedral Water Clusters, I: Formal Consequences of the Ice Rules J. Mol. Struct.: THEOCHEM 2002, 587, 87-96
-
(2002)
J. Mol. Struct.: THEOCHEM
, vol.587
, pp. 87-96
-
-
Anick, D.J.1
-
31
-
-
0037025232
-
Polyhedral Water Clusters, II: Correlations of Connectivity Parameters with Electronic Energy and Hydrogen Bond Lengths
-
Anick, D. J. Polyhedral Water Clusters, II: Correlations of Connectivity Parameters with Electronic Energy and Hydrogen Bond Lengths J. Mol. Struct.: THEOCHEM 2002, 587, 97-110
-
(2002)
J. Mol. Struct.: THEOCHEM
, vol.587
, pp. 97-110
-
-
Anick, D.J.1
-
32
-
-
0346688935
-
Application of database methods to the prediction of B3LYP-optimized polyhedral water cluster geometries and electronic energies
-
Anick, D. J. Application of database methods to the prediction of B3LYP-optimized polyhedral water cluster geometries and electronic energies J. Chem. Phys. 2003, 119, 12442-12456
-
(2003)
J. Chem. Phys.
, vol.119
, pp. 12442-12456
-
-
Anick, D.J.1
-
33
-
-
22744452328
-
Zero Point Energy of Polyhedral Water Clusters
-
Anick, D. J. Zero Point Energy of Polyhedral Water Clusters J. Phys. Chem. A 2005, 109, 5596-5601
-
(2005)
J. Phys. Chem. A
, vol.109
, pp. 5596-5601
-
-
Anick, D.J.1
-
34
-
-
77952377661
-
+: The Importance of O-topology
-
+: The Importance of O-topology J. Chem. Phys. 2010, 132, 164311
-
(2010)
J. Chem. Phys.
, vol.132
, pp. 164311
-
-
Anick, D.J.1
-
35
-
-
0013421210
-
Graph Theoretical Generation and Analysis of Hydrogen-Bonded Structures with Applications to the Neutral and Protonated Water Cube and Dodecahedral Clusters
-
McDonald, S.; Ojamäe, L.; Singer, S. J. Graph Theoretical Generation and Analysis of Hydrogen-Bonded Structures with Applications to the Neutral and Protonated Water Cube and Dodecahedral Clusters J. Phys. Chem. A 1998, 102, 2824-2832
-
(1998)
J. Phys. Chem. A
, vol.102
, pp. 2824-2832
-
-
McDonald, S.1
Ojamäe, L.2
Singer, S.J.3
-
37
-
-
48749089456
-
Identifying the Most Stable Networks in Polyhedral Water Clusters
-
Kirov, M. V.; Fanourgakis, G. S.; Xantheas, S. S. Identifying the Most Stable Networks in Polyhedral Water Clusters Chem. Phys. Lett. 2008, 461, 180-188
-
(2008)
Chem. Phys. Lett.
, vol.461
, pp. 180-188
-
-
Kirov, M.V.1
Fanourgakis, G.S.2
Xantheas, S.S.3
-
38
-
-
70350437424
-
n, n = 1-60, and Ice
-
n, n = 1-60, and Ice J. Chem. Phys. 2009, 131, 134302
-
(2009)
J. Chem. Phys.
, vol.131
, pp. 134302
-
-
Lenz, A.1
Ojamäe, L.2
-
40
-
-
67650519354
-
24 Cluster and Their Use in Constructing Periodic Unit Cells of the Structure i (sI) Hydrate Lattice
-
24 Cluster and Their Use in Constructing Periodic Unit Cells of the Structure I (sI) Hydrate Lattice J. Am. Chem. Soc. 2009, 131, 7564-7566
-
(2009)
J. Am. Chem. Soc.
, vol.131
, pp. 7564-7566
-
-
Yoo, S.1
Kirov, M.V.2
Xantheas, S.S.3
-
41
-
-
51249164654
-
Residual entropy of polyhedral water clusters. Exact relations
-
Kirov, M. Residual entropy of polyhedral water clusters. Exact relations J. Struct. Chem. 1994, 35, 126-128
-
(1994)
J. Struct. Chem.
, vol.35
, pp. 126-128
-
-
Kirov, M.1
-
42
-
-
59449104318
-
The transfer-matrix and max-plus algebra method for global combinatorial optimization: Application to cyclic and polyhedral water clusters
-
Kirov, M. The transfer-matrix and max-plus algebra method for global combinatorial optimization: Application to cyclic and polyhedral water clusters Physica A 2009, 388, 1431-1445
-
(2009)
Physica A
, vol.388
, pp. 1431-1445
-
-
Kirov, M.1
-
43
-
-
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
-
(1997)
J. Chem. Phys.
, vol.106
, pp. 1518-1529
-
-
Hayward, J.A.1
Reimers, J.R.2
-
44
-
-
0032115063
-
Energetics of hydrogen ordering in ice
-
Lekner, J. Energetics of hydrogen ordering in ice Physica B 1998, 252, 149-159
-
(1998)
Physica B
, vol.252
, pp. 149-159
-
-
Lekner, J.1
-
45
-
-
0034825421
-
On the use of graph invariants for efficiently generating hydrogen bond topologies and predicting physical properties of water clusters and ice
-
Kuo, J.; Coe, J.; Singer, S.; Band, Y.; Ojamäe, L. On the use of graph invariants for efficiently generating hydrogen bond topologies and predicting physical properties of water clusters and ice J. Chem. Phys. 2001, 114, 2527-2540
-
(2001)
J. Chem. Phys.
, vol.114
, pp. 2527-2540
-
-
Kuo, J.1
Coe, J.2
Singer, S.3
Band, Y.4
Ojamäe, L.5
-
46
-
-
6944247700
-
Quantum-Chemical and Force-Field Investigations of Ice Ih: Computation of Proton-Ordered Structures and Prediction of Their Lattice Energies
-
Hirsch, T. K.; Ojamäe, L. Quantum-Chemical and Force-Field Investigations 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.K.1
Ojamäe, L.2
-
47
-
-
26444494948
-
The effect of proton disorder on the structure of ice-Ih: A theoretical study
-
Kuo, J.-L.; Klein, M. L.; Kuhs, W. F. The effect of proton disorder on the structure of ice-Ih: A theoretical study J. Chem. Phys. 2005, 123, 134505
-
(2005)
J. Chem. Phys.
, vol.123
, pp. 134505
-
-
Kuo, J.-L.1
Klein, M.L.2
Kuhs, W.F.3
-
48
-
-
27844461527
-
The low-temperature proton-ordered phases of ice predicted by ab initio methods
-
Kuo, J.-L. The low-temperature proton-ordered phases of ice predicted by ab initio methods Phys. Chem. Chem. Phys. 2005, 7, 3733-3737
-
(2005)
Phys. Chem. Chem. Phys.
, vol.7
, pp. 3733-3737
-
-
Kuo, J.-L.1
-
49
-
-
18244401932
-
Hydrogen-Bond Topology and the Ice VII / VIII and Ice i h /XI Proton-Ordering Phase Transitions
-
Singer, S. J.; Kuo, J.-L.; Hirsch, T. K.; Knight, C.; Ojamäe, L.; Klein, M. L. Hydrogen-Bond Topology and the Ice VII / VIII and Ice I h /XI Proton-Ordering Phase Transitions Phys. Rev. Lett. 2005, 94, 135701
-
(2005)
Phys. Rev. Lett.
, vol.94
, pp. 135701
-
-
Singer, S.J.1
Kuo, J.-L.2
Hirsch, T.K.3
Knight, C.4
Ojamäe, L.5
Klein, M.L.6
-
50
-
-
44449149284
-
Proton Order in the Ice Crystal Surface
-
Buch, V.; Groenzin, H.; Li, I.; Shultz, M. J.; Tosatti, E. Proton Order in the Ice Crystal Surface Proc. Natl. Acad. Sci. U.S.A. 2008, 105, 5969-5974
-
(2008)
Proc. Natl. Acad. Sci. U.S.A.
, vol.105
, pp. 5969-5974
-
-
Buch, V.1
Groenzin, H.2
Li, I.3
Shultz, M.J.4
Tosatti, E.5
-
51
-
-
77955459121
-
Surface Energy and Surface Proton Order of the Ice Ih Basal and Prism Surfaces
-
Pan, D.; Liu, L.-M.; Tribello, G. A.; Slater, B.; Michaelides, A.; Wang, E. Surface Energy and Surface Proton Order of the Ice Ih Basal and Prism Surfaces J. Phys.: Condens. Matter 2010, 22, 074209
-
(2010)
J. Phys.: Condens. Matter
, vol.22
, pp. 074209
-
-
Pan, D.1
Liu, L.-M.2
Tribello, G.A.3
Slater, B.4
Michaelides, A.5
Wang, E.6
-
52
-
-
84865156884
-
Role of Proton Ordering in Adsorption Preference of Polar Molecule on Ice Surface
-
Sun, Z.; Pan, D.; Xu, L.; Wang, E. Role of Proton Ordering in Adsorption Preference of Polar Molecule on Ice Surface Proc. Natl. Acad. Sci. U.S.A. 2012, 109, 13177-13181
-
(2012)
Proc. Natl. Acad. Sci. U.S.A.
, vol.109
, pp. 13177-13181
-
-
Sun, Z.1
Pan, D.2
Xu, L.3
Wang, E.4
-
54
-
-
11744285418
-
2O Solid, Liquid, and Clusters, with an Emphasis on Ferroelectric Ordering Transition in Hexagonal Ice
-
2O Solid, Liquid, and Clusters, with an Emphasis on Ferroelectric Ordering Transition in Hexagonal Ice J. Phys. Chem. B 1998, 102, 8641-8653
-
(1998)
J. Phys. Chem. B
, vol.102
, pp. 8641-8653
-
-
Buch, V.1
Sandler, P.2
Sadlej, J.3
-
55
-
-
79952600759
-
Cython: The Best of Both Worlds
-
Behnel, S.; Bradshaw, R.; Citro, C.; Dalcin, L.; Seljebotn, D.; Smith, K. Cython: The Best of Both Worlds Comput. Sci. Eng. 2011, 13, 31-39
-
(2011)
Comput. Sci. Eng.
, vol.13
, pp. 31-39
-
-
Behnel, S.1
Bradshaw, R.2
Citro, C.3
Dalcin, L.4
Seljebotn, D.5
Smith, K.6
-
56
-
-
79951908136
-
Scripting the Web with Python
-
van Rossum, G. Scripting the Web with Python World Wide Web J. 1997, 2, 97-120
-
(1997)
World Wide Web J.
, vol.2
, pp. 97-120
-
-
Van Rossum, G.1
-
57
-
-
34247500374
-
Python for Scientific Computing
-
Oliphant, T. E. Python for Scientific Computing Comput. Sci. Eng. 2007, 9, 10-20
-
(2007)
Comput. Sci. Eng.
, vol.9
, pp. 10-20
-
-
Oliphant, T.E.1
-
58
-
-
34247493236
-
Matplotlib: A 2D Graphics Environment
-
Hunter, J. D. Matplotlib: A 2D Graphics Environment Comput. Sci. Eng. 2007, 9, 90-95
-
(2007)
Comput. Sci. Eng.
, vol.9
, pp. 90-95
-
-
Hunter, J.D.1
-
59
-
-
0036572216
-
An object-oriented scripting interface to a legacy electronic structure code
-
Bahn, S. R.; Jacobsen, K. W. An object-oriented scripting interface to a legacy electronic structure code Comput. Sci. Eng. 2002, 4, 56-66
-
(2002)
Comput. Sci. Eng.
, vol.4
, pp. 56-66
-
-
Bahn, S.R.1
Jacobsen, K.W.2
-
61
-
-
0036111643
-
Algorithms for deriving crystallographic space-group information. II. Treatment of special positions
-
Grosse-Kunstleve, R. W.; Adams, P. D. Algorithms for deriving crystallographic space-group information. II. Treatment of special positions Acta Crystallogr., Sect. A: Found. Crystallogr. 2002, 58, 60-65
-
(2002)
Acta Crystallogr., Sect. A: Found. Crystallogr.
, vol.58
, pp. 60-65
-
-
Grosse-Kunstleve, R.W.1
Adams, P.D.2
-
62
-
-
84862013785
-
Symmetrizer: Algorithmic determination of point groups in nearly symmetric molecules
-
Largent, R. J.; Polik, W. F.; Schmidt, J. R. Symmetrizer: Algorithmic determination of point groups in nearly symmetric molecules J. Comput. Chem. 2012, 33, 1637-1642
-
(2012)
J. Comput. Chem.
, vol.33
, pp. 1637-1642
-
-
Largent, R.J.1
Polik, W.F.2
Schmidt, J.R.3
-
64
-
-
15344345714
-
Quickstep: Fast and Accurate Density Functional Calculations Using a Mixed Gaussian and Plane Waves Approach
-
VandeVondele, J.; Krack, M.; Mohamed, F.; Parrinello, M.; Chassaing, T.; Hutter, J. Quickstep: Fast and Accurate Density Functional Calculations Using a Mixed Gaussian and Plane Waves Approach Comput. Phys. Commun. 2005, 167, 103-128
-
(2005)
Comput. Phys. Commun.
, vol.167
, pp. 103-128
-
-
Vandevondele, J.1
Krack, M.2
Mohamed, F.3
Parrinello, M.4
Chassaing, T.5
Hutter, J.6
-
65
-
-
4243943295
-
Generalized Gradient Approximation Made Simple
-
Perdew, J. P.; Burke, K.; Ernzerhof, M. Generalized Gradient Approximation Made Simple Phys. Rev. Lett. 1996, 77, 3865-3868
-
(1996)
Phys. Rev. Lett.
, vol.77
, pp. 3865-3868
-
-
Perdew, J.P.1
Burke, K.2
Ernzerhof, M.3
-
66
-
-
34648843516
-
Gaussian Basis Sets for Accurate Calculations on Molecular Systems in Gas and Condensed Phases
-
VandeVondele, J.; Hutter, J. Gaussian Basis Sets for Accurate Calculations on Molecular Systems in Gas and Condensed Phases J. Chem. Phys. 2007, 127, 114105
-
(2007)
J. Chem. Phys.
, vol.127
, pp. 114105
-
-
Vandevondele, J.1
Hutter, J.2
-
67
-
-
0000160164
-
Separable Dual-space Gaussian Pseudopotentials
-
Goedecker, S.; Teter, M.; Hutter, J. Separable Dual-space Gaussian Pseudopotentials Phys. Rev. B 1996, 54, 1703-1710
-
(1996)
Phys. Rev. B
, vol.54
, pp. 1703-1710
-
-
Goedecker, S.1
Teter, M.2
Hutter, J.3
-
68
-
-
18344379950
-
Water Molecule Dipole in the Gas and in the Liquid Phase
-
Silvestrelli, P. L.; Parrinello, M. Water Molecule Dipole in the Gas and in the Liquid Phase Phys. Rev. Lett. 1999, 82, 3308-3311
-
(1999)
Phys. Rev. Lett.
, vol.82
, pp. 3308-3311
-
-
Silvestrelli, P.L.1
Parrinello, M.2
-
69
-
-
0009485123
-
A Reciprocal Space Based Method for Treating Long Range Interactions in ab initio and Force-field-based Calculations in Clusters
-
Martyna, G. J.; Tuckerman, M. E. A Reciprocal Space Based Method for Treating Long Range Interactions in ab initio and Force-field-based Calculations in Clusters J. Chem. Phys. 1999, 110, 2810-2821
-
(1999)
J. Chem. Phys.
, vol.110
, pp. 2810-2821
-
-
Martyna, G.J.1
Tuckerman, M.E.2
-
70
-
-
15444377222
-
Real-space grid implementation of the projector augmented wave method
-
Mortensen, J. J.; Hansen, L. B.; Jacobsen, K. W. Real-space grid implementation of the projector augmented wave method Phys. Rev. B 2005, 71, 035109
-
(2005)
Phys. Rev. B
, vol.71
, pp. 035109
-
-
Mortensen, J.J.1
Hansen, L.B.2
Jacobsen, K.W.3
-
71
-
-
77953748283
-
Electronic structure calculations with GPAW: A real-space implementation of the projector augmented-wave method
-
Enkovaara, J.; Rostgaard, C.; Mortensen, J. J.; Chen, J.; Dułak, M.; Ferrighi, L.; Gavnholt, J.; Glinsvad, C.; Haikola, V.; Hansen, H. A. Electronic structure calculations with GPAW: A real-space implementation of the projector augmented-wave method J. Phys.: Condens. Matter 2010, 22, 253202
-
(2010)
J. Phys.: Condens. Matter
, vol.22
, pp. 253202
-
-
Enkovaara, J.1
Rostgaard, C.2
Mortensen, J.J.3
Chen, J.4
Dułak, M.5
Ferrighi, L.6
Gavnholt, J.7
Glinsvad, C.8
Haikola, V.9
Hansen, H.A.10
-
72
-
-
84996203665
-
Surface structure of water and ice
-
Fletcher, N. H. Surface structure of water and ice Philos. Mag. 1968, 18, 1287-1300
-
(1968)
Philos. Mag.
, vol.18
, pp. 1287-1300
-
-
Fletcher, N.H.1
-
73
-
-
80455149722
-
Water thin film-silica interaction on a-quartz (0001) surfaces
-
Chen, Y.-W.; Chu, I.-H.; Wang, Y.; Cheng, H.-P. Water thin film-silica interaction on a-quartz (0001) surfaces Phys. Rev. B 2011, 84, 155444
-
(2011)
Phys. Rev. B
, vol.84
, pp. 155444
-
-
Chen, Y.-W.1
Chu, I.-H.2
Wang, Y.3
Cheng, H.-P.4
-
74
-
-
84879224317
-
Ionization of Nitric Acid on Crystalline Ice: The Role of Defects and Collective Proton Movement
-
Riikonen, S.; Parkkinen, P.; Halonen, L.; Gerber, R. B. Ionization of Nitric Acid on Crystalline Ice: The Role of Defects and Collective Proton Movement J. Phys. Chem. Lett. 2013, 4, 1850-1855
-
(2013)
J. Phys. Chem. Lett.
, vol.4
, pp. 1850-1855
-
-
Riikonen, S.1
Parkkinen, P.2
Halonen, L.3
Gerber, R.B.4
-
75
-
-
84886018960
-
Dissociation of HCl into Ions on Wet Hydroxylated (0001) α-Quartz
-
Murdachaew, G.; Gaigeot, M.-P.; Halonen, L.; Gerber, R. B. Dissociation of HCl into Ions on Wet Hydroxylated (0001) α-Quartz J. Phys. Chem. Lett. 2013, 3500-3507
-
(2013)
J. Phys. Chem. Lett.
, pp. 3500-3507
-
-
Murdachaew, G.1
Gaigeot, M.-P.2
Halonen, L.3
Gerber, R.B.4
-
76
-
-
33847775624
-
Single-Layer Model of the Hexagonal Boron Nitride Nanomesh on the Rh(111) Surface
-
Laskowski, R.; Blaha, P.; Gallauner, T.; Schwarz, K. Single-Layer Model of the Hexagonal Boron Nitride Nanomesh on the Rh(111) Surface Phys. Rev. Lett. 2007, 98, 106802
-
(2007)
Phys. Rev. Lett.
, vol.98
, pp. 106802
-
-
Laskowski, R.1
Blaha, P.2
Gallauner, T.3
Schwarz, K.4
-
77
-
-
75249087034
-
Boron Nitride Nanomesh: Functionality from a Corrugated Monolayer
-
Berner, S.; Corso, M.; Widmer, R.; Groening, O.; Laskowski, R.; Blaha, P.; Schwarz, K.; Goriachko, A.; Over, H.; Gsell, S. Boron Nitride Nanomesh: Functionality from a Corrugated Monolayer Angew. Chem. 2007, 119, 5207-5211
-
(2007)
Angew. Chem.
, vol.119
, pp. 5207
-
-
Berner, S.1
Corso, M.2
Widmer, R.3
Groening, O.4
Laskowski, R.5
Blaha, P.6
Schwarz, K.7
Goriachko, A.8
Over, H.9
Gsell, S.10
|