-
1
-
-
84862991235
-
2 Reactive Scattering
-
2 Reactive Scattering Science 2012, 336, 1687-1690
-
(2012)
Science
, vol.336
, pp. 1687-1690
-
-
Jankunas, J.1
Zare, R.N.2
Bouakline, F.3
Althorpe, S.C.4
Herraez-Aguilar, D.5
Aoiz, F.J.6
-
2
-
-
0013678502
-
The Atomic Fluorine + Molecular Hydrogen Potential Energy Surface: The Ecstasy and the Agony
-
Schaefer, H. F. The Atomic Fluorine + Molecular Hydrogen Potential Energy Surface: the Ecstasy and the Agony J. Phys. Chem. 1985, 89, 5336-5343
-
(1985)
J. Phys. Chem.
, vol.89
, pp. 5336-5343
-
-
Schaefer, H.F.1
-
3
-
-
0027770906
-
Transition States of Chemical Reactions
-
Schatz, G. C. Transition States of Chemical Reactions Science 1993, 262, 1828-1829
-
(1993)
Science
, vol.262
, pp. 1828-1829
-
-
Schatz, G.C.1
-
4
-
-
23444458070
-
2 Reaction
-
2 Reaction Science 1993, 262, 1852-1855
-
(1993)
Science
, vol.262
, pp. 1852-1855
-
-
Manolopoulos, D.E.1
Stark, K.2
Werner, H.-J.3
Arnold, D.W.4
Bradforth, S.E.5
Neumark, D.M.6
-
5
-
-
0032549819
-
Quantum Theory of Chemical Reaction Dynamics
-
Clary, D. C. Quantum Theory of Chemical Reaction Dynamics Science 1998, 279, 1879-1882
-
(1998)
Science
, vol.279
, pp. 1879-1882
-
-
Clary, D.C.1
-
6
-
-
33644865609
-
Resonances in Reaction Dynamics
-
Zare, R. N. Resonances in Reaction Dynamics Science 2006, 311, 1383-1385
-
(2006)
Science
, vol.311
, pp. 1383-1385
-
-
Zare, R.N.1
-
7
-
-
33644871181
-
2 → HF + H Reaction
-
2 → HF + H Reaction Science 2006, 311, 1440-1433
-
(2006)
Science
, vol.311
, pp. 1440-1433
-
-
Qiu, M.1
Ren, Z.2
Che, L.3
Dai, D.4
Harich, S.A.5
Wang, X.6
Yang, Y.7
Xu, C.8
Xie, D.9
Gustafsson, M.10
-
8
-
-
34548222142
-
2 → DF + D Reaction
-
2 → DF + D Reaction Science 2007, 317, 1061-1064
-
(2007)
Science
, vol.317
, pp. 1061-1064
-
-
Che, L.1
Ren, Z.2
Wang, X.3
Dong, W.4
Dai, D.5
Wang, X.6
Zhang, D.H.7
Yang, X.8
Sheng, L.9
Li, G.10
-
9
-
-
77949861514
-
Transition-State Spectroscopy of Partial Wave Resonances in the F + HD Reaction
-
Dong, W.; Xiao, C.; Wang, T.; Dai, D.; Yang, X.; Zhang, D. H. Transition-State Spectroscopy of Partial Wave Resonances in the F + HD Reaction Science 2010, 327, 1501-1502
-
(2010)
Science
, vol.327
, pp. 1501-1502
-
-
Dong, W.1
Xiao, C.2
Wang, T.3
Dai, D.4
Yang, X.5
Zhang, D.H.6
-
11
-
-
56349165642
-
2O → HF(v,J) + OH: HF(v,J) Product Quantum State Distributions under Single-Collision Conditions
-
2O → HF(v,J) + OH: HF(v,J) Product Quantum State Distributions under Single-Collision Conditions J. Chem. Phys. 2008, 129, 184305/1-9
-
(2008)
J. Chem. Phys.
, vol.129
-
-
Zolot, A.M.1
Nesbitt, D.J.2
-
14
-
-
84864247166
-
2O → HF + OH Reaction. Definitive Predictions. Comparison with Popular Density Functional Methods
-
2O → HF + OH Reaction. Definitive Predictions. Comparison with Popular Density Functional Methods Phys. Chem. Chem. Phys. 2012, 14, 10891-10895
-
(2012)
Phys. Chem. Chem. Phys.
, vol.14
, pp. 10891-10895
-
-
Li, G.1
Zhou, L.2
Li, Q.-S.3
Xie, Y.4
Schaefer, H.F.5
-
19
-
-
33746614482
-
Gaussian Basis Sets for Use in Correlated Molecular Calculations I: The Atoms Boron Through Neon and Hydrogen
-
Dunning, T. H. Gaussian Basis Sets for Use in Correlated Molecular Calculations I: The Atoms Boron Through Neon and Hydrogen J. Chem. Phys. 1989, 90, 1007-1023
-
(1989)
J. Chem. Phys.
, vol.90
, pp. 1007-1023
-
-
Dunning, T.H.1
-
20
-
-
4143095330
-
Electron Affinities of the First-row Atoms Revisited. Systematic Basis Sets and Wave Functions
-
Kendall, R. A.; Dunning, T. H.; Harriison, R. J. Electron Affinities of the First-row Atoms Revisited. Systematic Basis Sets and Wave Functions J. Chem. Phys. 1992, 96, 6796-6806
-
(1992)
J. Chem. Phys.
, vol.96
, pp. 6796-6806
-
-
Kendall, R.A.1
Dunning, T.H.2
Harriison, R.J.3
-
21
-
-
0000122016
-
A Full Coupled-cluster Singles and Doubles Model: The Inclusion of Disconnected Triples
-
Purvis, G. D.; Bartlett, R. J. A Full Coupled-cluster Singles and Doubles Model: The Inclusion of Disconnected Triples J. Chem. Phys. 1982, 76, 1910-1918
-
(1982)
J. Chem. Phys.
, vol.76
, pp. 1910-1918
-
-
Purvis, G.D.1
Bartlett, R.J.2
-
22
-
-
36549098398
-
An Efficient Reformulation of the Closed-shell Coupled Cluster Single and Double Excitation (CCSD) Equations
-
Scuseria, G. E.; Janssen, C. L.; Schaefer, H. F. An Efficient Reformulation of the Closed-shell Coupled Cluster Single and Double Excitation (CCSD) Equations J. Chem. Phys. 1988, 89, 7382-7387
-
(1988)
J. Chem. Phys.
, vol.89
, pp. 7382-7387
-
-
Scuseria, G.E.1
Janssen, C.L.2
Schaefer, H.F.3
-
23
-
-
0006244148
-
A Fifth-Order Perturbation Comparison of Electron Correlation Theories
-
Raghavachari, K.; Trucks, G. W.; Pople, J. A.; Head-Gordon, M. A Fifth-Order Perturbation Comparison of Electron Correlation Theories Chem. Phys. Lett. 1989, 157, 479-483
-
(1989)
Chem. Phys. Lett.
, vol.157
, pp. 479-483
-
-
Raghavachari, K.1
Trucks, G.W.2
Pople, J.A.3
Head-Gordon, M.4
-
24
-
-
36549092221
-
The Full CCSDT Model for Molecular Electronic Structure
-
Noga, J.; Bartlett, R. J. The Full CCSDT Model for Molecular Electronic Structure J. Chem. Phys. 1987, 86, 7041-7050
-
(1987)
J. Chem. Phys.
, vol.86
, pp. 7041-7050
-
-
Noga, J.1
Bartlett, R.J.2
-
25
-
-
0004436739
-
A New Implementation of the Full CCSDT Model for Molecular Electronic Structure
-
Scuseria, G. E.; Schaefer, H. F. A New Implementation of the Full CCSDT Model for Molecular Electronic Structure Chem. Phys. Lett. 1988, 152, 382-386
-
(1988)
Chem. Phys. Lett.
, vol.152
, pp. 382-386
-
-
Scuseria, G.E.1
Schaefer, H.F.2
-
26
-
-
23944466425
-
Coupled-Cluster Methods Including Noniterative Corrections for Quadruple Excitations
-
Bomble, Y. J.; Stanton, J. F.; Kallay, M.; Gauss, J. Coupled-Cluster Methods Including Noniterative Corrections for Quadruple Excitations J. Chem. Phys. 2005, 123, 054101/1-8
-
(2005)
J. Chem. Phys.
, vol.123
-
-
Bomble, Y.J.1
Stanton, J.F.2
Kallay, M.3
Gauss, J.4
-
27
-
-
54949137322
-
Approximate Treatment of Higher Excitations in Coupled-cluster Theory. II. Extension to General Single-Determinant Reference Functions and Improved Approaches for the Canonical Hartree-Fock Case
-
Kallay, M.; Gauss, J. Approximate Treatment of Higher Excitations in Coupled-cluster Theory. II. Extension to General Single-Determinant Reference Functions and Improved Approaches for the Canonical Hartree-Fock Case J. Chem. Phys. 2008, 129, 144101/1-9
-
(2008)
J. Chem. Phys.
, vol.129
-
-
Kallay, M.1
Gauss, J.2
-
28
-
-
84888590711
-
-
CFOUR, a quantum chemical program package written by: with contributions from: Auer, A. A. and the integral packages MOLECULE (Almlöf, J.), PROPS (Taylor, P. R.), ABACUS (Helgaker, T.), and ECP routines by: Mitin, A. V. van Wüllen. C. For current version, see.
-
CFOUR, a quantum chemical program package written by: Stanton, J. F.; Gauss, J.; Harding, M. E.; Szalay, P. G. with contributions from: Auer, A. A.; and the integral packages MOLECULE (Almlöf, J.;), PROPS (Taylor, P. R.), ABACUS (Helgaker, T.;), and ECP routines by: Mitin, A. V.; van Wüllen., C., 2010. For current version, see: http://www.cfour.de.
-
(2010)
-
-
Stanton, J.F.1
Gauss, J.2
Harding, M.E.3
Szalay, P.G.4
-
30
-
-
38349088622
-
2 Reaction Revisited: Coupled-cluster and Multireference Configuration-Interaction Benchmark Calculations
-
2 Reaction Revisited: Coupled-cluster and Multireference Configuration-Interaction Benchmark Calculations J. Chem. Phys. 2008, 128, 034305/1-8
-
(2008)
J. Chem. Phys.
, vol.128
-
-
Werner, H.-J.1
Kallay, M.2
Gauss, J.3
|