-
1
-
-
36749105013
-
Selfconsistent field energies and wavefunctions for coupled oscillators
-
Bowman J.M. Selfconsistent field energies and wavefunctions for coupled oscillators. J. Chem. Phys. 1978, 68:608-610.
-
(1978)
J. Chem. Phys.
, vol.68
, pp. 608-610
-
-
Bowman, J.M.1
-
2
-
-
0001731833
-
The self-consistent-field approach to polyatomic vibrations
-
Bowman J.M. The self-consistent-field approach to polyatomic vibrations. Acc. Chem. Res. 1986, 19:202-208.
-
(1986)
Acc. Chem. Res.
, vol.19
, pp. 202-208
-
-
Bowman, J.M.1
-
3
-
-
33845375177
-
Excited vibrational states of polyatomic molecules: The semiclassical self-consistent field approach
-
Ratner M.A., Gerber R.B. Excited vibrational states of polyatomic molecules: The semiclassical self-consistent field approach. J. Phys. Chem. 1986, 90:20-30.
-
(1986)
J. Phys. Chem.
, vol.90
, pp. 20-30
-
-
Ratner, M.A.1
Gerber, R.B.2
-
4
-
-
0010407880
-
Application of SCF-SI theory to vibrational motion in polyatomic molecules
-
Bowman J.M., Christoffel K., Tobin F. Application of SCF-SI theory to vibrational motion in polyatomic molecules. J. Phys. Chem. 1979, 83:905-912.
-
(1979)
J. Phys. Chem.
, vol.83
, pp. 905-912
-
-
Bowman, J.M.1
Christoffel, K.2
Tobin, F.3
-
5
-
-
0007026399
-
An SCF-state interaction method for coupled oscillator systems
-
Tobin F.L., Bowman J.M. An SCF-state interaction method for coupled oscillator systems. Chem. Phys. 1980, 47:151-159.
-
(1980)
Chem. Phys.
, vol.47
, pp. 151-159
-
-
Tobin, F.L.1
Bowman, J.M.2
-
6
-
-
0000563639
-
Investigations of self-consistent field, SCF-CI and virtual state configuration interaction vibrational energies for a model three-mode system
-
Christoffel K.M., Bowman J.M. Investigations of self-consistent field, SCF-CI and virtual state configuration interaction vibrational energies for a model three-mode system. Chem. Phys. Lett. 1982, 85:220-234.
-
(1982)
Chem. Phys. Lett.
, vol.85
, pp. 220-234
-
-
Christoffel, K.M.1
Bowman, J.M.2
-
7
-
-
77950422286
-
Vibrational multiconfiguration self-consistent field theory: Implementation and test calculations
-
124102-1-7
-
Heislbetz S., Rauhut G. Vibrational multiconfiguration self-consistent field theory: Implementation and test calculations. J. Chem. Phys. 2010, 132. 124102-1-7.
-
(2010)
J. Chem. Phys.
, vol.132
-
-
Heislbetz, S.1
Rauhut, G.2
-
8
-
-
0001605122
-
Møller-Plesset perturbation applied to vibrational problems
-
Norris L.S., Ratner M.A., Roitberg A.E., Gerber R.B. Møller-Plesset perturbation applied to vibrational problems. J. Chem. Phys. 1996, 105:11261-11267.
-
(1996)
J. Chem. Phys.
, vol.105
, pp. 11261-11267
-
-
Norris, L.S.1
Ratner, M.A.2
Roitberg, A.E.3
Gerber, R.B.4
-
9
-
-
0142055992
-
Møller-Plesset perturbation theory for vibrational wave functions
-
Christiansen O. Møller-Plesset perturbation theory for vibrational wave functions. J. Chem. Phys. 2003, 119:5773-5781.
-
(2003)
J. Chem. Phys.
, vol.119
, pp. 5773-5781
-
-
Christiansen, O.1
-
11
-
-
1442331124
-
Vibrational coupled cluster theory
-
Christiansen O. Vibrational coupled cluster theory. J. Chem. Phys. 2004, 120:2149-2159.
-
(2004)
J. Chem. Phys.
, vol.120
, pp. 2149-2159
-
-
Christiansen, O.1
-
12
-
-
0001267761
-
Ab initio calculation of anharmonic vibrational states of polyatomic systems: electronic structure combined with vibrational self-consistent field
-
Chaban G.M., Jung J.O., Gerber R.B. Ab initio calculation of anharmonic vibrational states of polyatomic systems: electronic structure combined with vibrational self-consistent field. J. Chem. Phys. 1999, 111:1823-1829.
-
(1999)
J. Chem. Phys.
, vol.111
, pp. 1823-1829
-
-
Chaban, G.M.1
Jung, J.O.2
Gerber, R.B.3
-
14
-
-
77949270265
-
The VCI-P code: an iterative variation-perturbation scheme for efficient computations of anharmonic vibrational levels and IR intensities of polyatomic molecules
-
Carbonnière P., Dargelos A., Pouchan C. The VCI-P code: an iterative variation-perturbation scheme for efficient computations of anharmonic vibrational levels and IR intensities of polyatomic molecules. Theor. Chem. Acc. 2010, 125:543-554.
-
(2010)
Theor. Chem. Acc.
, vol.125
, pp. 543-554
-
-
Carbonnière, P.1
Dargelos, A.2
Pouchan, C.3
-
15
-
-
22944477761
-
Anharmonic vibrational properties by a fully automated second-order perturbative approach
-
014108-1-10
-
Barone V. Anharmonic vibrational properties by a fully automated second-order perturbative approach. J. Chem. Phys. 2005, 122. 014108-1-10.
-
(2005)
J. Chem. Phys.
, vol.122
-
-
Barone, V.1
-
16
-
-
31844436100
-
Simpler algebraic equation for transition moments of fundamental transitions in vibrational second-order perturbation theory
-
Vázquez J., Stanton J.F. Simpler algebraic equation for transition moments of fundamental transitions in vibrational second-order perturbation theory. Mol. Phys. 2006, 104:377-388.
-
(2006)
Mol. Phys.
, vol.104
, pp. 377-388
-
-
Vázquez, J.1
Stanton, J.F.2
-
17
-
-
33847252445
-
Treatment of Fermi resonance effects on transition moments in vibrational perturbation theory
-
Vázquez J., Stanton J.F. Treatment of Fermi resonance effects on transition moments in vibrational perturbation theory. Mol. Phys. 2007, 105:101-109.
-
(2007)
Mol. Phys.
, vol.105
, pp. 101-109
-
-
Vázquez, J.1
Stanton, J.F.2
-
18
-
-
77955552170
-
A fully automated implementation of VPT2 infrared intensities
-
Barone V., Bloino J., Guido C.A., Lipparini F. A fully automated implementation of VPT2 infrared intensities. Chem. Phys. Lett. 2010, 496:157-161.
-
(2010)
Chem. Phys. Lett.
, vol.496
, pp. 157-161
-
-
Barone, V.1
Bloino, J.2
Guido, C.A.3
Lipparini, F.4
-
19
-
-
84856960342
-
Full ab initio IR spectra for complex molecular systems from perturbative vibrational approaches: glycine as a test case
-
Biczysko M., Bloino J., Carnimeo I., Panek P., Barone V. Full ab initio IR spectra for complex molecular systems from perturbative vibrational approaches: glycine as a test case. J. Mol. Struct. 2012, 1009:74-82.
-
(2012)
J. Mol. Struct.
, vol.1009
, pp. 74-82
-
-
Biczysko, M.1
Bloino, J.2
Carnimeo, I.3
Panek, P.4
Barone, V.5
-
20
-
-
84859527557
-
A second-order perturbation theory route to vibrational averages and tyransition properties of moleclues: general formulation and application to infrared and vibrational circular dichroism spectroscopies
-
124108-1-15
-
Bloino J., Barone V. A second-order perturbation theory route to vibrational averages and tyransition properties of moleclues: general formulation and application to infrared and vibrational circular dichroism spectroscopies. J. Chem. Phys. 2012, 136. 124108-1-15.
-
(2012)
J. Chem. Phys.
, vol.136
-
-
Bloino, J.1
Barone, V.2
-
21
-
-
84858312046
-
General perturbative approach for spectroscopy, thermodynamics, and kinetics: methodological background and benchmark studies
-
Bloino J., Biczysko M., Barone V. General perturbative approach for spectroscopy, thermodynamics, and kinetics: methodological background and benchmark studies. J. Chem. Theory Comput. 2012, 8:1015-1036.
-
(2012)
J. Chem. Theory Comput.
, vol.8
, pp. 1015-1036
-
-
Bloino, J.1
Biczysko, M.2
Barone, V.3
-
22
-
-
0000838650
-
On the OH stretching and low frequency vibrations of carboxylic acid cyclic dimers
-
Redington R.L., Lin K.C. On the OH stretching and low frequency vibrations of carboxylic acid cyclic dimers. J. Chem. Phys. 1971, 54:4111-4119.
-
(1971)
J. Chem. Phys.
, vol.54
, pp. 4111-4119
-
-
Redington, R.L.1
Lin, K.C.2
-
23
-
-
0000985543
-
Infrared spectra of matrix isolated acetic acid dimers
-
Grenie Y., Cornut J.-C., Lassegues J.-C. Infrared spectra of matrix isolated acetic acid dimers. J. Chem. Phys. 1971, 55:5844-5846.
-
(1971)
J. Chem. Phys.
, vol.55
, pp. 5844-5846
-
-
Grenie, Y.1
Cornut, J.-C.2
Lassegues, J.-C.3
-
24
-
-
0039475169
-
Infrared spectra of trifluoroacetic acid and trifluoroacetic anhydride
-
Redington R.L., Lin K.C. Infrared spectra of trifluoroacetic acid and trifluoroacetic anhydride. Spectrochim. Acta 1971, 27A:2445-2460.
-
(1971)
Spectrochim. Acta
, vol.27 A
, pp. 2445-2460
-
-
Redington, R.L.1
Lin, K.C.2
-
25
-
-
0000558499
-
The Raman spectrum of gaseous acetic acid at 21°C
-
Bertie J.E., Michaelian K.H. The Raman spectrum of gaseous acetic acid at 21°C. J. Chem. Phys. 1982, 77:5267-5271.
-
(1982)
J. Chem. Phys.
, vol.77
, pp. 5267-5271
-
-
Bertie, J.E.1
Michaelian, K.H.2
-
26
-
-
0001071973
-
IR spectra of carboxylic acids in the gas phase: a quantitative reinvestigation
-
Marécial Y. IR spectra of carboxylic acids in the gas phase: a quantitative reinvestigation. J. Chem. Phys. 1987, 87:6344-6353.
-
(1987)
J. Chem. Phys.
, vol.87
, pp. 6344-6353
-
-
Marécial, Y.1
-
28
-
-
0037329254
-
A monomers-in-dimers model for carboxylic acid dimers
-
Emmeluth C., Suhm M.A., Luckhaus D. A monomers-in-dimers model for carboxylic acid dimers. J. Chem. Phys. 2003, 118:2242-2255.
-
(2003)
J. Chem. Phys.
, vol.118
, pp. 2242-2255
-
-
Emmeluth, C.1
Suhm, M.A.2
Luckhaus, D.3
-
29
-
-
34547873899
-
Vibrational dynamics of carboxylic acid dimers in gas and dilute solution
-
Shipman S.T., Douglass P.C., Yoo H.S., Hinkle C.E., Mierzejewski E.L., Pate B.H. Vibrational dynamics of carboxylic acid dimers in gas and dilute solution. Phys. Chem. Chem. Phys. 2007, 9:4572-4586.
-
(2007)
Phys. Chem. Chem. Phys.
, vol.9
, pp. 4572-4586
-
-
Shipman, S.T.1
Douglass, P.C.2
Yoo, H.S.3
Hinkle, C.E.4
Mierzejewski, E.L.5
Pate, B.H.6
-
30
-
-
36849102788
-
Infrared spectra of H-bonded systems
-
Marécial Y., Witkowski A. Infrared spectra of H-bonded systems. J. Chem. Phys. 1968, 48:3697-3705.
-
(1968)
J. Chem. Phys.
, vol.48
, pp. 3697-3705
-
-
Marécial, Y.1
Witkowski, A.2
-
31
-
-
36849106162
-
Infrared spectra of H-bonded systems: anharmonicity of the H-bond vibrations in cyclic dimers
-
Leviel J.-L., Marechal Y. Infrared spectra of H-bonded systems: anharmonicity of the H-bond vibrations in cyclic dimers. J. Chem. Phys. 1971, 54:1104-1107.
-
(1971)
J. Chem. Phys.
, vol.54
, pp. 1104-1107
-
-
Leviel, J.-L.1
Marechal, Y.2
-
32
-
-
35748956199
-
Infrared spectra of H-bonded systems: saturated carboxylic acid dimers
-
Excoffon P., Marechal Y. Infrared spectra of H-bonded systems: saturated carboxylic acid dimers. Spectrochim. Acta 1972, 28A:269-283.
-
(1972)
Spectrochim. Acta
, vol.28 A
, pp. 269-283
-
-
Excoffon, P.1
Marechal, Y.2
-
33
-
-
22944450010
-
Theoretical interpretation of the line shape of the gaseous acetic acid cyclic dimer
-
064306-1-12
-
Blaise P., Wojcik M.J., Henri-Rousseau O. Theoretical interpretation of the line shape of the gaseous acetic acid cyclic dimer. J. Chem. Phys. 2005, 122. 064306-1-12.
-
(2005)
J. Chem. Phys.
, vol.122
-
-
Blaise, P.1
Wojcik, M.J.2
Henri-Rousseau, O.3
-
34
-
-
18844393703
-
Hydrogen-bonded acetic acid dimers: anharmonic coupling and linear infrared spectra studied with density-functional theory
-
184306-1-9
-
Dreyer J. Hydrogen-bonded acetic acid dimers: anharmonic coupling and linear infrared spectra studied with density-functional theory. J. Chem. Phys. 2005, 122. 184306-1-9.
-
(2005)
J. Chem. Phys.
, vol.122
-
-
Dreyer, J.1
-
35
-
-
0006982395
-
The infrared spectra of trifluoromethanesulphonic acid in different states of aggregation
-
Varetti E.L. The infrared spectra of trifluoromethanesulphonic acid in different states of aggregation. Spectrochim. Acta 1988, 44A:733-738.
-
(1988)
Spectrochim. Acta
, vol.44 A
, pp. 733-738
-
-
Varetti, E.L.1
-
36
-
-
33751155759
-
3CN, and pyridine with the superacid perfluorosulfonic membrane nafion: an IR and Raman Study
-
3CN, and pyridine with the superacid perfluorosulfonic membrane nafion: an IR and Raman Study. J. Phys. Chem. 1995, 99:11937-11951.
-
(1995)
J. Phys. Chem.
, vol.99
, pp. 11937-11951
-
-
Buzzoni, R.1
Bordiga, S.2
Ricchiardi, G.3
Spoto, G.4
Zecchina, A.5
-
37
-
-
84884269176
-
-
Gaussian 09, Revision C.01, Gaussian, Inc., Wallingford CT
-
M.J. Frisch, G.W. Trucks, H.B. Schlegel, G.E. Scuseria, M.A. Robb, J.R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G.A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H.P. Hratchian, A.F. Izmaylov, J. Bloino, G. Zheng, J.L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J.A. Montgomery, Jr., J.E. Peralta, F. Ogliaro, M. Bearpark, J.J. Heyd, E. Brothers, K.N. Kudin, V.N. Staroverov, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J.C. Burant, S.S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J.M. Millam, M. Klene, J.E. Knox, J.B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R.E. Stratmann, O. Yazyev, A.J. Austin, R. Cammi, C. Pomelli, J.W. Ochterski, R.L. Martin, K. Morokuma, V.G. Zakrzewski, G.A. Voth, P. Salvador, J.J. Dannenberg, S. Dapprich, A.D. Daniels, Ö. Farkas, J.B. Foresman, J.V. Ortiz, J. Cioslowski, and D.J. Fox, Gaussian 09, Revision C.01, Gaussian, Inc., Wallingford CT, 2009.
-
(2009)
-
-
Frisch, M.J.1
Trucks, G.W.2
Schlegel, H.B.3
Scuseria, G.E.4
Robb, M.A.5
Cheeseman, J.R.6
Scalmani, G.7
Barone, V.8
Mennucci, B.9
Petersson, G.A.10
Nakatsuji, H.11
Caricato, M.12
Li, X.13
Hratchian, H.P.14
Izmaylov, A.F.15
Bloino, J.16
Zheng, G.17
Sonnenberg, J.L.18
Hada, M.19
Ehara, M.20
Toyota, K.21
Fukuda, R.22
Hasegawa, J.23
Ishida, M.24
Nakajima, T.25
Honda, Y.26
Kitao, O.27
Nakai, H.28
Vreven, T.29
Montgomery, J.A.30
Peralta, J.E.31
Ogliaro, F.32
Bearpark, M.33
Heyd, J.J.34
Brothers, E.35
Kudin, K.N.36
Staroverov, V.N.37
Kobayashi, R.38
Normand, J.39
Raghavachari, K.40
Rendell, A.41
Burant, J.C.42
Iyengar, S.S.43
Tomasi, J.44
Cossi, M.45
Rega, N.46
Millam, J.M.47
Klene, M.48
Knox, J.E.49
Cross, J.B.50
Bakken, V.51
Adamo, C.52
Jaramillo, J.53
Gomperts, R.54
Stratmann, R.E.55
Yazyev, O.56
Austin, A.J.57
Cammi, R.58
Pomelli, C.59
Ochterski, J.W.60
Martin, R.L.61
Morokuma, K.62
Zakrzewski, V.G.63
Voth, G.A.64
Salvador, P.65
Dannenberg, J.J.66
Dapprich, S.67
Daniels, A.D.68
Farkas, O.69
Foresman, J.B.70
Ortiz, J.V.71
Cioslowski, J.72
Fox, D.J.73
more..
-
38
-
-
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
-
40
-
-
26844534384
-
Self-consistent molecular orbital methods. XX. A basis set for correlated wave functions
-
Krishnan R., Binkley J.S., Seeger R., Pople J.A. Self-consistent molecular orbital methods. XX. A basis set for correlated wave functions. J. Chem. Phys. 1980, 72:650-654.
-
(1980)
J. Chem. Phys.
, vol.72
, pp. 650-654
-
-
Krishnan, R.1
Binkley, J.S.2
Seeger, R.3
Pople, J.A.4
-
41
-
-
0141509423
-
Contracted Gaussian basis sets for molecular calculations. I. Second row atoms, Z=11-18
-
McLean A.D., Chander G.S. Contracted Gaussian basis sets for molecular calculations. I. Second row atoms, Z=11-18. J. Chem. Phys. 1980, 72:5639-5648.
-
(1980)
J. Chem. Phys.
, vol.72
, pp. 5639-5648
-
-
McLean, A.D.1
Chander, G.S.2
-
42
-
-
33748545144
-
The influence of polarization functions on molecular orbital hydrogenation energies
-
Hariharan P.C., Pople J.A. The influence of polarization functions on molecular orbital hydrogenation energies. Theory Chim. Acta 1973, 28:213-222.
-
(1973)
Theory Chim. Acta
, vol.28
, pp. 213-222
-
-
Hariharan, P.C.1
Pople, J.A.2
-
43
-
-
36549091139
-
Self-consistent molecular orbital methods 25. Supplementary functions for Gaussian basis sets
-
Frisch M.J., Pople J.A., Binkley J.S. Self-consistent molecular orbital methods 25. Supplementary functions for Gaussian basis sets. J. Chem. Phys. 1984, 80:3265-3269.
-
(1984)
J. Chem. Phys.
, vol.80
, pp. 3265-3269
-
-
Frisch, M.J.1
Pople, J.A.2
Binkley, J.S.3
-
44
-
-
84868540504
-
Vibrational analysis of side chain model compounds of perfluorinated alkyl sulfonic acid ionomers
-
Yamaguchi M., Ohira A. Vibrational analysis of side chain model compounds of perfluorinated alkyl sulfonic acid ionomers. J. Phys. Chem. A 2012, 116:10850-10863.
-
(2012)
J. Phys. Chem. A
, vol.116
, pp. 10850-10863
-
-
Yamaguchi, M.1
Ohira, A.2
-
45
-
-
84867288643
-
Avogadro: an advanced semantic chemical editor, visualization, and analysis platform
-
17-1-17
-
Hanwell M.D., Curtis D.E., Lonie D.C., Vandermeersch t., Zurek E., Hutchison G.R. Avogadro: an advanced semantic chemical editor, visualization, and analysis platform. J. Cheminformatics 2012, 4:17. 17-1-17.
-
(2012)
J. Cheminformatics
, vol.4
, pp. 17
-
-
Hanwell, M.D.1
Curtis, D.E.2
Lonie, D.C.3
Vandermeersch, T.4
Zurek, E.5
Hutchison, G.R.6
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