-
3
-
-
83155168752
-
Studies of the Explosive Combustion of Hydrocarbons by Kinetic Spectroscopy. Free Radical Absorption Spectra in Acetylene Combustion
-
Norrish, R. G.; Porter, G.; Thrush, B. A. Studies of the Explosive Combustion of Hydrocarbons by Kinetic Spectroscopy. Free Radical Absorption Spectra in Acetylene Combustion Proc. R. Soc. London 1953, A216, 165
-
(1953)
Proc. R. Soc. London
, vol.216
, pp. 165
-
-
Norrish, R.G.1
Porter, G.2
Thrush, B.A.3
-
4
-
-
33947565813
-
Direct Determination of the Heat of Sublimation of Carbon with the Mass Spectrometer
-
Chupka, W. A.; Inghram, M. G. Direct Determination of the Heat of Sublimation of Carbon with the Mass Spectrometer J. Phys. Chem. 1955, 59, 100-104
-
(1955)
J. Phys. Chem.
, vol.59
, pp. 100-104
-
-
Chupka, W.A.1
Inghram, M.G.2
-
5
-
-
0000553066
-
3 in the Circumstellar Shell of IRC+ 10216
-
3 in the Circumstellar Shell of IRC+ 10216 Science 1988, 4871, 1319-1322
-
(1988)
Science
, vol.4871
, pp. 1319-1322
-
-
Hinkle, K.1
Keady, J.2
Bernath, P.3
-
6
-
-
0141797051
-
Origin of Diffuse Interstellar Lines
-
Douglas, A. Origin of Diffuse Interstellar Lines Nature 1977, 269, 130-132
-
(1977)
Nature
, vol.269
, pp. 130-132
-
-
Douglas, A.1
-
7
-
-
77957666467
-
3 in Star Forming Cores: Herschel/HIFI Observations of the Sight-lines to W31C and W49N
-
3 in Star Forming Cores: Herschel/HIFI Observations of the Sight-lines to W31C and W49N Astron. Astrophys. 2010, 521, L13
-
(2010)
Astron. Astrophys.
, vol.521
, pp. 13
-
-
Mookerjea, B.1
-
10
-
-
14844289565
-
An atomic and molecular database for analysis of submillimetre line observations
-
Scholer, F. L.; van der Tak, F. F. S.; van Dishoek, E. F.; Black, J. H. An atomic and molecular database for analysis of submillimetre line observations Astron. Astrophys. 2005, 432, 369-379
-
(2005)
Astron. Astrophys.
, vol.432
, pp. 369-379
-
-
Scholer, F.L.1
Van Der Tak, F.F.S.2
Van Dishoek, E.F.3
Black, J.H.4
-
11
-
-
84877071622
-
BASECOL2012: A collisional database repository and web service within the Virtual Atomic and Molecular Data Centre (VAMDC)
-
Dubernet, M.-L. BASECOL2012: A collisional database repository and web service within the Virtual Atomic and Molecular Data Centre (VAMDC) Astron. Astrophys. 2012, 553, A50
-
(2012)
Astron. Astrophys.
, vol.553
, pp. 50
-
-
Dubernet, M.-L.1
-
12
-
-
53849105806
-
3 by Collision with He
-
3 by Collision with He Astrophys. J. 2008, 686, 379-383
-
(2008)
Astrophys. J.
, vol.686
, pp. 379-383
-
-
Ben Abdallah, D.1
Hammami, K.2
Najar, F.3
Jaidane, N.4
Lakhdar, Z.5
Senent, M.L.6
Chambaud, G.7
Hochlaf, M.8
-
13
-
-
34748908488
-
2
-
2 Astron. Astrophys. 2007, 472, 1029
-
(2007)
Astron. Astrophys.
, vol.472
, pp. 1029
-
-
Faure, A.1
Crimier, N.2
Ceccarelli, C.3
Valiron, P.4
Wavenfeld, L.5
Dubernet, M.L.6
-
15
-
-
0006244148
-
A 5th-order perturbation comparison of electron correlation theories
-
Raghavachari, K.; Trucks, G. W.; Pople, J. A.; Head-Gordon, M. A 5th-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
-
16
-
-
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
-
(2005)
J. Chem. Phys.
, vol.123
, pp. 054101
-
-
Bomble, Y.J.1
Stanton, J.F.2
Kallay, M.3
Gauss, J.4
-
17
-
-
0001610802
-
An Efficient Way to Include Connected Quadruple Contributions into the Coupled Cluster Method
-
Kucharski, S. A.; Bartlett, R. J. An Efficient Way to Include Connected Quadruple Contributions into the Coupled Cluster Method J. Chem. Phys. 1998, 108, 9221-9226
-
(1998)
J. Chem. Phys.
, vol.108
, pp. 9221-9226
-
-
Kucharski, S.A.1
Bartlett, R.J.2
-
19
-
-
84903362020
-
3
-
3 J. Chem. Phys. 2013, 139, 154203
-
(2013)
J. Chem. Phys.
, vol.139
, pp. 154203
-
-
Sych, Y.1
Bornhauser, P.2
Knopp, G.3
Liu, Y.4
Gerber, T.5
Marquardt, R.6
Radi, P.P.7
-
20
-
-
0032148913
-
Small Carbon Clusters: Spectroscopy, Structure, and Energetics
-
Van Orden, A.; Saykally, R. J. Small Carbon Clusters: Spectroscopy, Structure, and Energetics Chem. Rev. 1998, 98, 2313-2358
-
(1998)
Chem. Rev.
, vol.98
, pp. 2313-2358
-
-
Van Orden, A.1
Saykally, R.J.2
-
21
-
-
79955597447
-
-
a package of ab initio programs
-
Werner, H.-J.; MOLPRO, version 2010, a package of ab initio programs, 2010, see http://www.molpro.net.
-
(2010)
MOLPRO, Version 2010
-
-
Werner, H.-J.1
-
22
-
-
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
-
23
-
-
77951123576
-
-
a quantum chemical program package, containing the integral packages MOLECULE (J. Almlof and P. R. Taylor), PROPS (P. R. Taylor), ABACUS (T. Helgaker, H. J. Aa. Jensen, P. Jorgensen, and J. Olsen), and ECP routines by A. V. Mitin and C. van Wullen. For the current version, see (accessed Nov)
-
Stanton, J. CFOUR, a quantum chemical program package, containing the integral packages MOLECULE (J. Almlof and P. R. Taylor), PROPS (P. R. Taylor), ABACUS (T. Helgaker, H. J. Aa. Jensen, P. Jorgensen, and J. Olsen), and ECP routines by A. V. Mitin and C. van Wullen. For the current version, see http://www.cfour.de (accessed Nov 6, 2012).
-
(2012)
CFOUR
-
-
Stanton, J.1
-
24
-
-
0000314129
-
Multireference coupled-cluster method using a single-reference formalism
-
Oliphant, N.; Adamowicz, L. Multireference coupled-cluster method using a single-reference formalism J. Chem. Phys. 1991, 94, 1229
-
(1991)
J. Chem. Phys.
, vol.94
, pp. 1229
-
-
Oliphant, N.1
Adamowicz, L.2
-
25
-
-
0000639603
-
Recursive intermediate factorization and complete computational linearization of the coupled-cluster single, double, triple, and quadruple excitation equations
-
Kucharski, S. A.; Bartlett, R. J. Recursive intermediate factorization and complete computational linearization of the coupled-cluster single, double, triple, and quadruple excitation equations. Theor. Chim. Acta 1991, 80, 387
-
(1991)
Theor. Chim. Acta
, vol.80
, pp. 387
-
-
Kucharski, S.A.1
Bartlett, R.J.2
-
26
-
-
0035880942
-
Higher Excitations in Coupled-cluster Theory
-
Kallay, M.; Surjan, P. R. Higher Excitations in Coupled-cluster Theory J. Chem. Phys. 2001, 115, 2945-2954
-
(2001)
J. Chem. Phys.
, vol.115
, pp. 2945-2954
-
-
Kallay, M.1
Surjan, P.R.2
-
27
-
-
33746614482
-
Gaussian Basis Sets for Use in Correlated Molecular Calculations of the Atoms Boron through Neon and Hydrogen
-
Dunning, T. H., Jr. Gaussian Basis Sets for Use in Correlated Molecular Calculations of the Atoms Boron through Neon and Hydrogen J. Chem. Phys. 1989, 90, 1007-1023
-
(1989)
J. Chem. Phys.
, vol.90
, pp. 1007-1023
-
-
Dunning Jr., T.H.1
-
28
-
-
4143095330
-
Electron Affinities of the First-row Atoms Revisited. Systematic Basis Sets and Wave Functions
-
Kendall, R. A.; Dunning, T. H., Jr.; Harrison, 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 Jr., T.H.2
Harrison, R.J.3
-
29
-
-
84890021933
-
The Calculation of Small Molecular Interactions by the Difference of Separate Total Energies. Some Procedures with Reduced Errors
-
Boys, S. F.; Bernardi, F. The Calculation of Small Molecular Interactions by the Difference of Separate Total Energies. Some Procedures with Reduced Errors Mol. Phys. 1970, 19, 553-566
-
(1970)
Mol. Phys.
, vol.19
, pp. 553-566
-
-
Boys, S.F.1
Bernardi, F.2
-
30
-
-
0032502389
-
2O
-
2O Chem. Phys. Lett. 1998, 286, 243-252
-
(1998)
Chem. Phys. Lett.
, vol.286
, pp. 243-252
-
-
Halkier, A.1
Helgaker, T.2
Jorgensen, P.3
Klopper, W.4
Koch, H.5
Olsen, J.6
Wilson, A.K.7
-
31
-
-
84855845948
-
Explicitly Correlated Electrons in Molecules
-
Hättig, C.; Klopper, W.; Köhn, A.; Tew, D. P. Explicitly Correlated Electrons in Molecules Chem. Rev. 2012, 112, 4-74
-
(2012)
Chem. Rev.
, vol.112
, pp. 4-74
-
-
Hättig, C.1
Klopper, W.2
Köhn, A.3
Tew, D.P.4
-
32
-
-
84855845966
-
Explicitly Correlated R12/F12 Methods for Electronic Structure
-
Kong, L.; Bischoff, F. A.; Valeev, E. F. Explicitly Correlated R12/F12 Methods for Electronic Structure Chem. Rev. 2012, 112, 75-107
-
(2012)
Chem. Rev.
, vol.112
, pp. 75-107
-
-
Kong, L.1
Bischoff, F.A.2
Valeev, E.F.3
-
33
-
-
37149036190
-
A Simple and Efficient CCSD(T)-F12 Approximation
-
Adler, T. B.; Knizia, G.; Werner, H.-J. A Simple and Efficient CCSD(T)-F12 Approximation J. Chem. Phys. 2007, 127, 221106
-
(2007)
J. Chem. Phys.
, vol.127
, pp. 221106
-
-
Adler, T.B.1
Knizia, G.2
Werner, H.-J.3
-
34
-
-
59949093519
-
Simplified CCSD(T)-F12 Methods: Theory and Benchmarks
-
Knizia, G.; Adler, T. B.; Werner, H.-J. Simplified CCSD(T)-F12 Methods: Theory and Benchmarks J. Chem. Phys. 2009, 130, 054104
-
(2009)
J. Chem. Phys.
, vol.130
, pp. 054104
-
-
Knizia, G.1
Adler, T.B.2
Werner, H.-J.3
-
35
-
-
80155147813
-
Explicit Correlation and Basis Set Superposition Error: The Structure and Energy of Carbon Dioxide Dimer
-
McMahon, J. D.; Lane, J. R. Explicit Correlation and Basis Set Superposition Error: The Structure and Energy of Carbon Dioxide Dimer J. Chem. Phys. 2011, 135, 154309
-
(2011)
J. Chem. Phys.
, vol.135
, pp. 154309
-
-
McMahon, J.D.1
Lane, J.R.2
-
36
-
-
70350414204
-
Accurate Calculations of Intermolecular Interaction Energies Using Explicitly Correlated Coupled Cluster Wave Functions and a Dispersion-weighted MP2 Method
-
Marchetti, O.; Werner, H.-J. Accurate Calculations of Intermolecular Interaction Energies Using Explicitly Correlated Coupled Cluster Wave Functions and a Dispersion-weighted MP2 Method J. Phys. Chem. A 2009, 113, 11580-11585
-
(2009)
J. Phys. Chem. A
, vol.113
, pp. 11580-11585
-
-
Marchetti, O.1
Werner, H.-J.2
-
37
-
-
84864237718
-
On the Accuracy of Explicitly Correlated Coupled-cluster Interaction Energies - Have Orbital Results Been Beaten Yet?
-
Patkowski, K. On the Accuracy of Explicitly Correlated Coupled-cluster Interaction Energies-Have Orbital Results Been Beaten Yet? J. Chem. Phys. 2012, 137, 034103
-
(2012)
J. Chem. Phys.
, vol.137
, pp. 034103
-
-
Patkowski, K.1
-
38
-
-
84886590251
-
Basis Set Converged Weak Interaction Energies from Conventional and Explicitly Correlated Coupled-cluster Approach
-
Patkowski, K. Basis Set Converged Weak Interaction Energies from Conventional and Explicitly Correlated Coupled-cluster Approach J. Chem. Phys. 2013, 138, 154101
-
(2013)
J. Chem. Phys.
, vol.138
, pp. 154101
-
-
Patkowski, K.1
-
39
-
-
12444335951
-
Optimization of Auxillary Basis sets for RI-MP2 and RI-CC2 Calculations: Core-valence and Quintuple-ζ Basis Sets for H to Ar and QZVPP basis sets for Li to Kr
-
Hättig, C. Optimization of Auxillary Basis sets for RI-MP2 and RI-CC2 Calculations: Core-valence and Quintuple-ζ Basis Sets for H to Ar and QZVPP basis sets for Li to Kr Phys. Chem. Chem. Phys. 2005, 7, 59-66
-
(2005)
Phys. Chem. Chem. Phys.
, vol.7
, pp. 59-66
-
-
Hättig, C.1
-
40
-
-
0037154597
-
Efficient Use of the Correlation Consistent Basis Sets in Resolution of the Identity MP2 Calculations
-
Weigend, F.; Köhn, A.; Hättig, C. Efficient Use of the Correlation Consistent Basis Sets in Resolution of the Identity MP2 Calculations J. Chem. Phys. 2002, 116, 3175-3183
-
(2002)
J. Chem. Phys.
, vol.116
, pp. 3175-3183
-
-
Weigend, F.1
Köhn, A.2
Hättig, C.3
-
41
-
-
4444367231
-
Improving on the Resolution of the Identity in Linear R12 Ab Initio Theories
-
Valeev, E. F. Improving on the Resolution of the Identity in Linear R12 Ab Initio Theories Chem. Phys. Lett. 2004, 395, 190-195
-
(2004)
Chem. Phys. Lett.
, vol.395
, pp. 190-195
-
-
Valeev, E.F.1
-
42
-
-
64549093307
-
Explicitly Correlated Connected Triple Excitations in Coupled-cluster Theory
-
Köhn, A. Explicitly Correlated Connected Triple Excitations in Coupled-cluster Theory J. Chem. Phys. 2009, 130, 131101
-
(2009)
J. Chem. Phys.
, vol.130
, pp. 131101
-
-
Köhn, A.1
-
43
-
-
81855213189
-
CCSD(T): Best Practices for Benchmarking Non-covalent Interactions and the Attendant Revision of the S22, NBC10, HBC6, and HSG Databases
-
CCSD(T): Best Practices for Benchmarking Non-covalent Interactions and the Attendant Revision of the S22, NBC10, HBC6, and HSG Databases J. Chem. Phys. 2011, 135, 194102
-
(2011)
J. Chem. Phys.
, vol.135
, pp. 194102
-
-
Marshall, M.S.1
Burns, L.A.2
Sherrill, C.D.3
-
44
-
-
70450240895
-
Extrapolating MP2 and CCSD explicitly correlated correlation energies to the complete basis set limit with first and second row correlation consistent basis sets
-
Hill, J. G.; Peterson, K. A.; Knizia, G.; Werner, H.-J. Extrapolating MP2 and CCSD explicitly correlated correlation energies to the complete basis set limit with first and second row correlation consistent basis sets J. Chem. Phys. 2009, 131, 194105
-
(2009)
J. Chem. Phys.
, vol.131
, pp. 194105
-
-
Hill, J.G.1
Peterson, K.A.2
Knizia, G.3
Werner, H.-J.4
-
45
-
-
0042451072
-
Wave functions with terms linear in the interelectronic coordinates to take care of the correlation cusp. I. General theory
-
Kutzelnigg, W.; Klopper, W. Wave functions with terms linear in the interelectronic coordinates to take care of the correlation cusp. I. General theory J. Chem. Phys. 1991, 94, 1985
-
(1991)
J. Chem. Phys.
, vol.94
, pp. 1985
-
-
Kutzelnigg, W.1
Klopper, W.2
-
46
-
-
77956428367
-
Argon Pair Potential at Basis Set and Excitation Limits
-
Patkowski, K.; Szalewicz, K. Argon Pair Potential at Basis Set and Excitation Limits J. Chem. Phys. 2010, 133, 094304
-
(2010)
J. Chem. Phys.
, vol.133
, pp. 094304
-
-
Patkowski, K.1
Szalewicz, K.2
-
47
-
-
84872148393
-
CCSD[T] Describes Noncovalent Interactions Better than the CCSD(T), CCSD(TQ) and CCSDT Methods
-
Řezáč, J.; Šimová, L.; Hobza, P. CCSD[T] Describes Noncovalent Interactions Better than the CCSD(T), CCSD(TQ) and CCSDT Methods J. Chem. Theory Comput. 2013, 9, 364-369
-
(2013)
J. Chem. Theory Comput.
, vol.9
, pp. 364-369
-
-
Řezáč, J.1
Šimová, L.2
Hobza, P.3
-
48
-
-
36449006587
-
Gaussian basis sets for use in correlated molecular calculations. V. Core-valence basis sets for boron through neon
-
Woon, D. E.; Dunning, T. H., Jr. Gaussian basis sets for use in correlated molecular calculations. V. Core-valence basis sets for boron through neon J. Chem. Phys. 1995, 103, 4572
-
(1995)
J. Chem. Phys.
, vol.103
, pp. 4572
-
-
Woon, D.E.1
Dunning Jr., T.H.2
-
49
-
-
36148931496
-
Quantum electrodynamical corrections to fine-structure of helium
-
Douglas, M.; Kroll, N. M. Quantum electrodynamical corrections to fine-structure of helium Ann. Phys. 1974, 82, 89-155
-
(1974)
Ann. Phys.
, vol.82
, pp. 89-155
-
-
Douglas, M.1
Kroll, N.M.2
-
50
-
-
26544478463
-
Relativistic electronic-structure calculations employing a 2-component no-pair formalism with external-field projection operators
-
Hess, B. A. Relativistic electronic-structure calculations employing a 2-component no-pair formalism with external-field projection operators Phys. Rev. A 1986, 33, 3742-3748
-
(1986)
Phys. Rev. A
, vol.33
, pp. 3742-3748
-
-
Hess, B.A.1
-
51
-
-
33750010355
-
Analytic calculation of the diagonal Born-Oppenheimer correction within configuration-interaction and coupled-cluster theory
-
Gauss, J.; Tajti, A.; Kállay, M.; Stanton, J. F.; Szalay, P. G. Analytic calculation of the diagonal Born-Oppenheimer correction within configuration-interaction and coupled-cluster theory J. Chem. Phys. 2006, 125, 144111
-
(2006)
J. Chem. Phys.
, vol.125
, pp. 144111
-
-
Gauss, J.1
Tajti, A.2
Kállay, M.3
Stanton, J.F.4
Szalay, P.G.5
-
53
-
-
36549091857
-
An Improved Simple Model for the Van der Waals Potential Based on Universal Damping Functions for the Dispersion Coefficients
-
Tang, K. T.; Toennies, J. P. An Improved Simple Model for the Van der Waals Potential Based on Universal Damping Functions for the Dispersion Coefficients J. Chem. Phys. 1984, 80, 3726-3741
-
(1984)
J. Chem. Phys.
, vol.80
, pp. 3726-3741
-
-
Tang, K.T.1
Toennies, J.P.2
-
55
-
-
36549098503
-
A Stable Linear Reference Potential Algorithm for Solution of the Quantum Close-coupled Equations in Molecular Scattering Theory
-
Alexander, M.; Manolopoulos, D. A Stable Linear Reference Potential Algorithm for Solution of the Quantum Close-coupled Equations in Molecular Scattering Theory J. Chem. Phys. 1987, 86, 2044
-
(1987)
J. Chem. Phys.
, vol.86
, pp. 2044
-
-
Alexander, M.1
Manolopoulos, D.2
-
56
-
-
0025713705
-
3
-
3 Science 1990, 249, 897-900
-
(1990)
Science
, vol.249
, pp. 897-900
-
-
Schmuttenmaer, C.A.1
Cohen, R.C.2
Pugliano, N.3
Heath, J.R.4
Cooksy, A.L.5
Busarow, K.L.6
Saykally, R.J.7
-
57
-
-
74549135114
-
Isotope effects in complex scattering lengths for He collisions with molecular hydrogen
-
Nolte, J. L.; Yang, B. H.; Stancil, P. C.; Lee, T.-G.; Balakrishnan, N.; Forrey, R. C.; Dalgarno, A. Isotope effects in complex scattering lengths for He collisions with molecular hydrogen Phys. Rev. A 2010, 81, 014701
-
(2010)
Phys. Rev. A
, vol.81
, pp. 014701
-
-
Nolte, J.L.1
Yang, B.H.2
Stancil, P.C.3
Lee, T.-G.4
Balakrishnan, N.5
Forrey, R.C.6
Dalgarno, A.7
-
58
-
-
84866331141
-
Ultracold Molecules under Control!
-
Quéméner, K.; Julienne, P. S. Ultracold Molecules under Control! Chem. Rev. 2012, 112, 4949
-
(2012)
Chem. Rev.
, vol.112
, pp. 4949
-
-
Quéméner, K.1
Julienne, P.S.2
|