-
1
-
-
0001457706
-
Detection of Large Water Clusters by a Low rf Quadrupole Mass Filter
-
Lin, S.-S. Detection of Large Water Clusters by a Low rf Quadrupole Mass Filter Rev. Sci. Instrum. 1973, 44, 516-517
-
(1973)
Rev. Sci. Instrum.
, vol.44
, pp. 516-517
-
-
Lin, S.-S.1
-
2
-
-
2442661407
-
The Structure of Protonated Water Clusters
-
Zwier, T. S. The Structure of Protonated Water Clusters Science 2004, 304, 1119-1120
-
(2004)
Science
, vol.304
, pp. 1119-1120
-
-
Zwier, T.S.1
-
3
-
-
36449003495
-
Water Clusters: Contributions of Binding Energy and Entropy to Stability
-
Shi, Z.; Ford, J. V.; Wei, S.; Castleman, A. W., Jr. Water Clusters: Contributions of Binding Energy and Entropy to Stability J. Chem. Phys. 1993, 99, 8009-8015
-
(1993)
J. Chem. Phys.
, vol.99
, pp. 8009-8015
-
-
Shi, Z.1
Ford, J.V.2
Wei, S.3
Castleman Jr., A.W.4
-
5
-
-
22944483831
-
Structure of Protonated Water Clusters: Low-Energy Structures and Finite Temperature Behavior
-
Kuo, J.-L.; Klein, M. L. Structure of Protonated Water Clusters: Low-Energy Structures and Finite Temperature Behavior J. Chem. Phys. 2005, 122, 024516
-
(2005)
J. Chem. Phys.
, vol.122
, pp. 024516
-
-
Kuo, J.-L.1
Klein, M.L.2
-
6
-
-
22944464716
-
28
-
28 J. Chem. Phys. 2005, 122, 074315
-
(2005)
J. Chem. Phys.
, vol.122
, pp. 074315
-
-
Wu, C.-C.1
Lin, C.-K.2
Chang, H.-C.3
Jiang, J.-C.4
Kuo, J.-L.5
Klein, M.L.6
-
8
-
-
0000062957
-
Global Minima of Protonated Water Clusters
-
Hodges, M. P.; Wales, D. J. Global Minima of Protonated Water Clusters Chem. Phys. Lett. 2000, 324, 279-288
-
(2000)
Chem. Phys. Lett.
, vol.324
, pp. 279-288
-
-
Hodges, M.P.1
Wales, D.J.2
-
9
-
-
0000384583
-
+ Ion Remain in Cage Cavity?
-
+ Ion Remain in Cage Cavity? Chem. Phys. Lett. 2000, 319, 440-450
-
(2000)
Chem. Phys. Lett.
, vol.319
, pp. 440-450
-
-
Arshad, K.1
-
10
-
-
2442660169
-
n (n = 6 to 27) Clusters
-
n (n = 6 to 27) Clusters Science 2004, 304, 1137-1140
-
(2004)
Science
, vol.304
, pp. 1137-1140
-
-
Shin, J.-W.1
Hammer, N.I.2
Diken, E.G.3
Johnson, M.A.4
Walters, R.S.5
Jaeger, T.D.6
Duncan, M.A.7
Christie, R.A.8
Jordan, K.D.9
-
11
-
-
24144448593
-
Protonated Water Clusters Described by an Empirical Valence Bond Potential
-
James, T.; Wales, D. J. Protonated Water Clusters Described by an Empirical Valence Bond Potential J. Chem. Phys. 2005, 122, 134306
-
(2005)
J. Chem. Phys.
, vol.122
, pp. 134306
-
-
James, T.1
Wales, D.J.2
-
13
-
-
80052021833
-
A First Principles Theoretical Study of the Hydration Structure and Dynamics of an Excess Proton in Water Clusters of Varying Size and Temperature
-
Bankura, A.; Chandra, A. A First Principles Theoretical Study of the Hydration Structure and Dynamics of an Excess Proton in Water Clusters of Varying Size and Temperature Chem. Phys. 2011, 387, 92-102
-
(2011)
Chem. Phys.
, vol.387
, pp. 92-102
-
-
Bankura, A.1
Chandra, A.2
-
15
-
-
30144445932
-
Functional Waters in Intraprotein Proton Transfer Monitored by FTIR Difference Spectroscopy
-
Garczarek, F.; Gerwert, K. Functional Waters in Intraprotein Proton Transfer Monitored by FTIR Difference Spectroscopy Nature 2006, 439, 109-112
-
(2006)
Nature
, vol.439
, pp. 109-112
-
-
Garczarek, F.1
Gerwert, K.2
-
16
-
-
0034318512
-
FT-ICR Studies of Solvation Effects in Ionic Water Cluster Reactions
-
Niedner-Schatteburg, G.; Bondybey, V. E. FT-ICR Studies of Solvation Effects in Ionic Water Cluster Reactions Chem. Rev. 2000, 100, 4059-4086
-
(2000)
Chem. Rev.
, vol.100
, pp. 4059-4086
-
-
Niedner-Schatteburg, G.1
Bondybey, V.E.2
-
17
-
-
78149427470
-
An Overview of Current Issues in the Uptake of Atmospheric Trace Gases by Aerosols and Clouds
-
Kolb, C. E.; Cox, R. A.; Abbatt, J. P. D.; Ammann, M.; Davis, E. J.; Donaldson, D. J.; Garrett, B. C.; George, C.; Griffiths, P. T.; Hanson, D. R. An Overview of Current Issues in the Uptake of Atmospheric Trace Gases by Aerosols and Clouds Atmos. Chem. Phys. 2010, 10, 10561-10605
-
(2010)
Atmos. Chem. Phys.
, vol.10
, pp. 10561-10605
-
-
Kolb, C.E.1
Cox, R.A.2
Abbatt, J.P.D.3
Ammann, M.4
Davis, E.J.5
Donaldson, D.J.6
Garrett, B.C.7
George, C.8
Griffiths, P.T.9
Hanson, D.R.10
-
18
-
-
79960543732
-
Perspective: Water Cluster Mediated Atmospheric Chemistry
-
Vaida, V. Perspective: Water Cluster Mediated Atmospheric Chemistry J. Chem. Phys. 2011, 135, 020901
-
(2011)
J. Chem. Phys.
, vol.135
, pp. 020901
-
-
Vaida, V.1
-
19
-
-
0001498804
-
2O: Importance of the Second Water Molecule
-
2O: Importance of the Second Water Molecule J. Am. Chem. Soc. 1994, 116, 10316-10317
-
(1994)
J. Am. Chem. Soc.
, vol.116
, pp. 10316-10317
-
-
Morokuma, K.1
Muguruma, C.2
-
20
-
-
33846612324
-
Water Catalysis of a Radical-Molecule Gas-Phase Reaction
-
Vöhringer-Martinez, E.; Hansmann, B.; Hernandez, H.; Francisco, J. S.; Troe, J.; Abel, B. Water Catalysis of a Radical-Molecule Gas-Phase Reaction Science 2007, 315, 497-501
-
(2007)
Science
, vol.315
, pp. 497-501
-
-
Vöhringer-Martinez, E.1
Hansmann, B.2
Hernandez, H.3
Francisco, J.S.4
Troe, J.5
Abel, B.6
-
21
-
-
0344272378
-
n, n = 20-22, 48, 123, and 293
-
n, n = 20-22, 48, 123, and 293 J. Phys. Chem. A 2003, 107, 9762-9775
-
(2003)
J. Phys. Chem. A
, vol.107
, pp. 9762-9775
-
-
Kazimirski, J.K.1
Buch, V.2
-
22
-
-
0031646406
-
Revised Anisotropic Site Potentials for the Water Dimer and Calculated Properties
-
Millot, C.; Soetens, J.-C.; Martins Costa, M. T. C.; Hodges, M. P.; Stone, A. J. Revised Anisotropic Site Potentials for the Water Dimer and Calculated Properties J. Phys. Chem. A 1998, 102, 754-770
-
(1998)
J. Phys. Chem. A
, vol.102
, pp. 754-770
-
-
Millot, C.1
Soetens, J.-C.2
Martins Costa, M.T.C.3
Hodges, M.P.4
Stone, A.J.5
-
23
-
-
1242346370
-
The Missing Term in Effective Pair Potentials
-
Berendsen, H. J. C.; Grigera, J. R.; Straatsma, T. P. The Missing Term in Effective Pair Potentials J. Phys. Chem. 1987, 91, 6269-6271
-
(1987)
J. Phys. Chem.
, vol.91
, pp. 6269-6271
-
-
Berendsen, H.J.C.1
Grigera, J.R.2
Straatsma, T.P.3
-
25
-
-
4344583474
-
20. I. Estimates of MP2/CBS Binding Energies and Comparison with Empirical Potentials
-
20. I. Estimates of MP2/CBS Binding Energies and Comparison with Empirical Potentials J. Chem. Phys. 2004, 121, 2655-2663
-
(2004)
J. Chem. Phys.
, vol.121
, pp. 2655-2663
-
-
Fanourgakis, G.S.1
Aprà, E.2
Xantheas, S.S.3
-
26
-
-
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
-
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
-
-
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
-
30
-
-
0041691232
-
On the Interactions between Atmospheric Radicals and Cloud Droplets: A Molecular Picture of the Interface
-
Shi, Q.; Belair, S. D.; Francisco, J. S.; Kais, S. On the Interactions between Atmospheric Radicals and Cloud Droplets: A Molecular Picture of the Interface Proc. Natl. Acad. Sci. U.S.A. 2003, 100, 9686-9690
-
(2003)
Proc. Natl. Acad. Sci. U.S.A.
, vol.100
, pp. 9686-9690
-
-
Shi, Q.1
Belair, S.D.2
Francisco, J.S.3
Kais, S.4
-
31
-
-
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
-
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
-
-
0008044141
-
Graph Theoretical Analysis of Water Clusters
-
Radhakrishnan, T. P.; Herndon, W. C. Graph Theoretical Analysis of Water Clusters J. Phys. Chem. 1991, 95, 10609-10617
-
(1991)
J. Phys. Chem.
, vol.95
, pp. 10609-10617
-
-
Radhakrishnan, T.P.1
Herndon, W.C.2
-
35
-
-
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
-
36
-
-
33846706704
-
n (n = 6-22, 28, 30) and Identification of Spectral Contributions from Different H-Bond Conformations in Gaseous and Liquid Water
-
n (n = 6-22, 28, 30) and Identification of Spectral Contributions from Different H-Bond Conformations in Gaseous and Liquid Water J. Phys. Chem. A 2006, 110, 13388-13393
-
(2006)
J. Phys. Chem. A
, vol.110
, pp. 13388-13393
-
-
Lenz, A.1
Ojamäe, L.2
-
37
-
-
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
-
38
-
-
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
-
39
-
-
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
-
40
-
-
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
-
41
-
-
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
-
42
-
-
72049117806
-
-
V6.3 2011, a development of University of Karlsruhe and Forschungszentrum Karlsruhe GmbH, TURBOMOLE GmbH, since 2007
-
TURBOMOLE V6.3 2011, a development of University of Karlsruhe and Forschungszentrum Karlsruhe GmbH, 1989-2007, TURBOMOLE GmbH, since 2007; available from http://www.turbomole.com.
-
(1989)
TURBOMOLE
-
-
-
43
-
-
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
-
44
-
-
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
-
45
-
-
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
-
46
-
-
33750559983
-
Semiempirical GGA-Type Density Functional Constructed with a Long-Range Dispersion Correction
-
Grimme, S. Semiempirical GGA-Type Density Functional Constructed with a Long-Range Dispersion Correction J. Comput. Chem. 2006, 27, 1787-1799
-
(2006)
J. Comput. Chem.
, vol.27
, pp. 1787-1799
-
-
Grimme, S.1
-
48
-
-
0033996910
-
5-8 Clusters: Evidence for Symmetric Proton Hydration
-
5-8 Clusters: Evidence for Symmetric Proton Hydration J. Am. Chem. Soc. 2000, 122, 1398-1410
-
(2000)
J. Am. Chem. Soc.
, vol.122
, pp. 1398-1410
-
-
Jiang, J.-C.1
Wang, Y.-S.2
Chang, H.-C.3
Lin, S.H.4
Lee, Y.T.5
Niedner-Schatteburg, G.6
Chang, H.-C.7
-
49
-
-
2442641397
-
Infrared Spectroscopic Evidence for Protonated Water Clusters Forming Nanoscale Cages
-
Miyazaki, M.; Fujii, A.; Ebata, T.; Mikami, N. Infrared Spectroscopic Evidence for Protonated Water Clusters Forming Nanoscale Cages Science 2004, 304, 1134-1137
-
(2004)
Science
, vol.304
, pp. 1134-1137
-
-
Miyazaki, M.1
Fujii, A.2
Ebata, T.3
Mikami, N.4
-
50
-
-
67651148189
-
Infrared Spectroscopy of Perdeuterated Protonated Water Clusters in the Vicinity of the Clathrate Cage
-
Douberly, G. E.; Ricks, A. M.; Duncan, M. A. Infrared Spectroscopy of Perdeuterated Protonated Water Clusters in the Vicinity of the Clathrate Cage J. Phys. Chem. A 2009, 113, 8449-8453
-
(2009)
J. Phys. Chem. A
, vol.113
, pp. 8449-8453
-
-
Douberly, G.E.1
Ricks, A.M.2
Duncan, M.A.3
-
53
-
-
33744470857
-
Benchmark Database of Accurate (MP2 and CCSD(T) Complete Basis Set Limit) Interaction Energies of Small Model Complexes, DNA Base Pairs, and Amino Acid Pairs
-
Jurecka, P.; Sponer, J.; Cerny, J.; Hobza, P. Benchmark Database of Accurate (MP2 and CCSD(T) Complete Basis Set Limit) Interaction Energies of Small Model Complexes, DNA Base Pairs, and Amino Acid Pairs Phys. Chem. Chem. Phys. 2006, 8, 1985-1993
-
(2006)
Phys. Chem. Chem. Phys.
, vol.8
, pp. 1985-1993
-
-
Jurecka, P.1
Sponer, J.2
Cerny, J.3
Hobza, P.4
-
54
-
-
35248840947
-
The Origin of Deficiency of the Supermolecule Second-Order Møller-Plesset Approach for Evaluating Interaction Energies
-
Cybulski, S. M.; Lytle, M. L. The Origin of Deficiency of the Supermolecule Second-Order Møller-Plesset Approach for Evaluating Interaction Energies J. Chem. Phys. 2007, 127, 141102
-
(2007)
J. Chem. Phys.
, vol.127
, pp. 141102
-
-
Cybulski, S.M.1
Lytle, M.L.2
-
55
-
-
68549107787
-
Density Functional for van der Waals Forces Accounts for Hydrogen Bond in Benchmark Set of Water Hexamers
-
Kelkkanen, A. K.; Lundqvist, B. I.; Nørskov, J. K. Density Functional for van der Waals Forces Accounts for Hydrogen Bond in Benchmark Set of Water Hexamers J. Chem. Phys. 2009, 131, 046102
-
(2009)
J. Chem. Phys.
, vol.131
, pp. 046102
-
-
Kelkkanen, A.K.1
Lundqvist, B.I.2
Nørskov, J.K.3
-
56
-
-
64849103650
-
CCSD(T) Complete Basis Set Limit Relative Energies for Low-Lying Water Hexamer Structures
-
Bates, D. M.; Tschumper, G. S. CCSD(T) Complete Basis Set Limit Relative Energies for Low-Lying Water Hexamer Structures J. Phys. Chem. A 2009, 113, 3555-3559
-
(2009)
J. Phys. Chem. A
, vol.113
, pp. 3555-3559
-
-
Bates, D.M.1
Tschumper, G.S.2
-
57
-
-
84863833785
-
The Water Hexamer: Cage, Prism, or Both. Full Dimensional Quantum Simulations Say Both
-
Wang, Y.; Babin, V.; Bowman, J. M.; Paesani, F. The Water Hexamer: Cage, Prism, or Both. Full Dimensional Quantum Simulations Say Both J. Am. Chem. Soc. 2012, 134, 11116-11119
-
(2012)
J. Am. Chem. Soc.
, vol.134
, pp. 11116-11119
-
-
Wang, Y.1
Babin, V.2
Bowman, J.M.3
Paesani, F.4
-
58
-
-
18844389195
-
A Theoretical Study of Water Clusters: The Relation between Hydrogen Bond Topology and Interaction Energy from Quantum-Chemical Computations for Clusters with up to 22 Molecules
-
Lenz, A.; Ojamäe, L. A Theoretical Study of Water Clusters: The Relation between Hydrogen Bond 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
Ojamäe, L.2
-
59
-
-
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, 180-188-188
-
(2008)
Chem. Phys. Lett.
, vol.461
, pp. 180
-
-
Kirov, M.V.1
Fanourgakis, G.S.2
Xantheas, S.S.3
|