-
1
-
-
85102989523
-
-
Wiley, New York
-
T. Helgaker, P. Jørgensen, and J. Olsen, Molecular Electronic-Structure Theory, Wiley, New York, 2000.
-
(2000)
Molecular Electronic-Structure Theory
-
-
Helgaker, T.1
Jørgensen, P.2
Olsen, J.3
-
10
-
-
0000252370
-
Theoretical studies of electronic spectra of organic molecules
-
S. R. Langhoff, Ed., Kluwer Academic Publishers, Dordrecht
-
B. O. Roos, M. Fülscher, P.-A. Malmqvist, M. Merchan, and L. Serrano-Andres, in Quantum Mechanical Electronic Structure Calculations with Chemical Accuracy, S. R. Langhoff, Ed., Kluwer Academic Publishers, Dordrecht, 1995, pp. 357-438. Theoretical Studies of Electronic Spectra of Organic Molecules.
-
(1995)
Quantum Mechanical Electronic Structure Calculations with Chemical Accuracy
, pp. 357-438
-
-
Roos, B.O.1
Fülscher, M.2
Malmqvist, P.-A.3
Merchan, M.4
Serrano-Andres, L.5
-
11
-
-
49149090180
-
Multiconfigurational perturbation theory: Applications in electronic spectroscopy
-
B. O. Roos, K. Andersson, M. P. Fülscher, P.-K. Malmqvist, L. Serrano-Andres, K. Pierloot, and M. Merchan, Adv. Chem. Phys., 18, 219 (1996). Multiconfigurational Perturbation Theory: Applications in Electronic Spectroscopy.
-
(1996)
Adv. Chem. Phys.
, vol.18
, pp. 219
-
-
Roos, B.O.1
Andersson, K.2
Fülscher, M.P.3
Malmqvist, P.-K.4
Serrano-Andres, L.5
Pierloot, K.6
Merchan, M.7
-
12
-
-
0001333639
-
Multiconfigurational perturbation theory applied to excited states of organic-compounds
-
K. Hirao, Ed., World Scientific, Singapore
-
M. Merchan, L. Serrano-Andres, M. P. Fülscher, and B. O. Roos, in Recent Advances in Multireference Methods, K. Hirao, Ed., World Scientific, Singapore, 1999, pp. 161-195. Multiconfigurational Perturbation Theory Applied to Excited States of Organic-Compounds.
-
(1999)
Recent Advances in Multireference Methods
, pp. 161-195
-
-
Merchan, M.1
Serrano-Andres, L.2
Fülscher, M.P.3
Roos, B.O.4
-
13
-
-
0036759653
-
Density matrix analysis and simulation of electronic excitations in conjugated and aggregated molecules
-
S. Tretiak and S. Mukamel, Chem. Rev., 102, 3171 (2002). Density Matrix Analysis and Simulation of Electronic Excitations in Conjugated and Aggregated Molecules.
-
(2002)
Chem. Rev.
, vol.102
, pp. 3171
-
-
Tretiak, S.1
Mukamel, S.2
-
14
-
-
0035763054
-
Spin-orbit coupling in molecules
-
K. B. Lipkowitz and D. B. Boyd, Eds., Wiley-VCH, New York
-
C. Marian, in Reviews in Computational Chemistry, K. B. Lipkowitz and D. B. Boyd, Eds., Vol. 17, Wiley-VCH, New York, 2001, pp. 99-204. Spin-Orbit Coupling in Molecules.
-
(2001)
Reviews in Computational Chemistry
, vol.17
, pp. 99-204
-
-
Marian, C.1
-
15
-
-
0003140963
-
Ab initio calculation of spin-orbit effects in molecules including electron correlation
-
D. R. Yarkony, Ed., World Scientific, Singapore
-
B. A. Heß, C. M. Marian, and S. D. Peyerimhoff, in Modern Electronic Structure Theory, D. R. Yarkony, Ed., World Scientific, Singapore, 1995, pp. 152-278. Ab Initio Calculation of Spin-Orbit Effects in Molecules Including Electron Correlation.
-
(1995)
Modern Electronic Structure Theory
, pp. 152-278
-
-
Heß, B.A.1
Marian, C.M.2
Peyerimhoff, S.D.3
-
16
-
-
0031571484
-
6X (X = O, S, Se)
-
6X (X = O, S, Se).
-
(1997)
Chem. Phys.
, vol.221
, pp. 189
-
-
Engemann, C.1
Köhring, G.2
Pantelouris, A.3
Hormes, J.4
Grimme, S.5
Peyerimhoff, S.D.6
Clade, J.7
Frick, F.8
Jansen, M.9
-
17
-
-
0038330582
-
Time-dependent density functional theory of core electron excitations
-
M. Stener, G. Fronzoni, and M. de Simone, Chem. Phys. Lett., 373, 115 (2003). Time-Dependent Density Functional Theory of Core Electron Excitations.
-
(2003)
Chem. Phys. Lett.
, vol.373
, pp. 115
-
-
Stener, M.1
Fronzoni, G.2
De Simone, M.3
-
18
-
-
0037861875
-
Calculations of two-photon absorption cross sections by means of density-functional theory
-
P. Salek, O. Vahtras, J. Guo, Y. Luo, T. Helgaker, and H. Ågren, Chem. Phys. Lett., 374, 446 (2003). Calculations of Two-Photon Absorption Cross Sections by Means of Density-Functional Theory.
-
(2003)
Chem. Phys. Lett.
, vol.374
, pp. 446
-
-
Salek, P.1
Vahtras, O.2
Guo, J.3
Luo, Y.4
Helgaker, T.5
Ågren, H.6
-
19
-
-
37049057166
-
The electronic spectra of N-heteroaromatic systems: Part 4. The vibrational structure of the n → π* band of sym-tetrazine
-
S. F. Mason, J. Chem. Soc., 1263 (1959). The Electronic Spectra of N-Heteroaromatic Systems: Part 4. The Vibrational Structure of the n → π* Band of sym-Tetrazine.
-
(1959)
J. Chem. Soc.
, pp. 1263
-
-
Mason, S.F.1
-
20
-
-
0000189651
-
Density-functional thermochemistry. III. The role of exact exchange
-
A. D. Becke, J. Chem. Phys., 98, 5648 (1993). Density-Functional Thermochemistry. III. The Role of Exact Exchange.
-
(1993)
J. Chem. Phys.
, vol.98
, pp. 5648
-
-
Becke, A.D.1
-
21
-
-
33751157732
-
Ab initio calculation of vibrational absorption and circular dichroism spectra using density functional force fields
-
P. J. Stevens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem., 98, 11623 (1994). Ab Initio Calculation of Vibrational Absorption and Circular Dichroism Spectra using Density Functional Force Fields.
-
(1994)
J. Phys. Chem.
, vol.98
, pp. 11623
-
-
Stevens, P.J.1
Devlin, F.J.2
Chabalowski, C.F.3
Frisch, M.J.4
-
22
-
-
0038446935
-
Restricted density functional theory of linear time-dependent properties in open-shell molecules
-
Z. Rinkevicius, I. Tunell, P. Salek, O. Vahtras, and H. Ågren, J. Chem. Phys., 119, 34 (2003). Restricted Density Functional Theory of Linear Time-Dependent Properties in Open-Shell Molecules.
-
(2003)
J. Chem. Phys.
, vol.119
, pp. 34
-
-
Rinkevicius, Z.1
Tunell, I.2
Salek, P.3
Vahtras, O.4
Ågren, H.5
-
23
-
-
0037325857
-
Ground and excited state CASPT2 geometry optimizations of small organic molecules
-
C. S. Page and M. Olivucci, J. Comput. Chem., 24, 298 (2003). Ground and Excited State CASPT2 Geometry Optimizations of Small Organic Molecules.
-
(2003)
J. Comput. Chem.
, vol.24
, pp. 298
-
-
Page, C.S.1
Olivucci, M.2
-
24
-
-
0037063789
-
Calculation of excitation energies of organic chromophores: A critical evaluation
-
J. Fabian, L. A. Diaz, G. Seifert, and T. Niehaus, J. Mol. Struct., 594, 41 (2002). Calculation of Excitation Energies of Organic Chromophores: A Critical Evaluation.
-
(2002)
J. Mol. Struct.
, vol.594
, pp. 41
-
-
Fabian, J.1
Diaz, L.A.2
Seifert, G.3
Niehaus, T.4
-
25
-
-
0037173862
-
Comparison of multireference Møller-Plesset theory and time-dependent Methods for the Calculation of Vertical Excitation Energies of Molecules
-
M. Parac and S. Grimme, J. Phys. Chem. A, 106, 6844 (2002). Comparison of Multireference Møller-Plesset Theory and Time-Dependent Methods for the Calculation of Vertical Excitation Energies of Molecules.
-
(2002)
J. Phys. Chem. A
, vol.106
, pp. 6844
-
-
Parac, M.1
Grimme, S.2
-
26
-
-
0000346849
-
Vapor absorption spectra and oscillator strengths of naphthalene, anthracene and pyrene
-
J. Ferguson, L. W. Reeves, and W. G. Schneider, Can. J. Chem., 35, 1117 (1957). Vapor Absorption Spectra and Oscillator Strengths of Naphthalene, Anthracene and Pyrene.
-
(1957)
Can. J. Chem.
, vol.35
, pp. 1117
-
-
Ferguson, J.1
Reeves, L.W.2
Schneider, W.G.3
-
27
-
-
36749110352
-
Energetics and intramolecular dynamics of the isolated ultracold tetracene molecule in its first singlet state
-
A. Amirav, U. Even, and J. Jortner, J. Chem. Phys., 75, 3770 (1981). Energetics and Intramolecular Dynamics of the Isolated Ultracold Tetracene Molecule in its First Singlet State.
-
(1981)
J. Chem. Phys.
, vol.75
, pp. 3770
-
-
Amirav, A.1
Even, U.2
Jortner, J.3
-
28
-
-
0037421936
-
Spectroscopic characteristics of pentacene in Shpol'skii matrixes
-
M. Banasiewicz, I. Deperasińska, and B. Kozankiewicz, J. Phys. Chem. A, 107, 662 (2003). Spectroscopic Characteristics of Pentacene in Shpol'skii Matrixes.
-
(2003)
J. Phys. Chem. A
, vol.107
, pp. 662
-
-
Banasiewicz, M.1
Deperasińska, I.2
Kozankiewicz, B.3
-
29
-
-
0037176291
-
Octachloroazulene
-
Y. Lou, J. Chang, J. Jörgensen, and D. M. Lemal, J. Am. Chem. Soc., 124, 15302 (2002). Octachloroazulene.
-
(2002)
J. Am. Chem. Soc.
, vol.124
, pp. 15302
-
-
Lou, Y.1
Chang, J.2
Jörgensen, J.3
Lemal, D.M.4
-
30
-
-
0001187868
-
-. Transition of trans,trans-1,3,5,7-octatetraene
-
-. Transition of trans,trans-1,3,5,7-Octatetraene.
-
(1984)
J. Chem. Phys.
, vol.81
, pp. 4210
-
-
Leopold, D.G.1
Vaida, V.2
Granville, M.F.3
-
31
-
-
0001147829
-
g state of trans,trans-1,3,5,7-octatetraene in free jet expansions
-
g State of trans,trans-1,3,5,7-octatetraene in Free Jet Expansions.
-
(1993)
J. Chem. Phys.
, vol.98
, pp. 3777
-
-
Petek, H.1
Bell, A.J.2
Choi, Y.S.3
Yoshihara, K.4
Tounge, B.A.5
Christensen, R.L.6
-
32
-
-
0001742123
-
Direct absorption spectra of higher excited states of jet-cooled monosubstituted benzenes: Phenylacetylene, styrene, benzaldehyde and acetophenone
-
D. G. Leopold, R. J. Hemley, V. Vaida, and J. L. Roebber, J. Chem. Phys., 75, 4758 (1981). Direct Absorption Spectra of Higher Excited States of Jet-Cooled Monosubstituted Benzenes: Phenylacetylene, Styrene, Benzaldehyde and Acetophenone.
-
(1981)
J. Chem. Phys.
, vol.75
, pp. 4758
-
-
Leopold, D.G.1
Hemley, R.J.2
Vaida, V.3
Roebber, J.L.4
-
33
-
-
33750053424
-
-
Ph.D. Dissertation, Technische Universität, München
-
O. Dopfer, Ph.D. Dissertation, Technische Universität, München, 1994.
-
(1994)
-
-
Dopfer, O.1
-
34
-
-
0035807675
-
Dispersed fluorescence spectra and ab initio calculations of o-cyanophenol
-
P. Imhof and K. Kleinermanns, J. Phys. Chem. A, 105, 8922 (2001). Dispersed Fluorescence Spectra and Ab Initio Calculations of o-Cyanophenol.
-
(2001)
J. Phys. Chem. A
, vol.105
, pp. 8922
-
-
Imhof, P.1
Kleinermanns, K.2
-
35
-
-
0037451468
-
Substantial errors from time-dependent density functional theory for the calculation of excited states of large π-systems
-
S. Grimme and M. Parac, Chem. Phys. Chem., 4, 292 (2003). Substantial Errors from Time-Dependent Density Functional Theory for the Calculation of Excited States of Large π-Systems.
-
(2003)
Chem. Phys. Chem.
, vol.4
, pp. 292
-
-
Grimme, S.1
Parac, M.2
-
36
-
-
0037707298
-
A TDDFT study of the lowest excitation energies of polycyclic aromatic hydrocarbons
-
M. Parac and S. Grimme, Chem. Phys., 292, 11 (2003). A TDDFT Study of the Lowest Excitation Energies of Polycyclic Aromatic Hydrocarbons.
-
(2003)
Chem. Phys.
, vol.292
, pp. 11
-
-
Parac, M.1
Grimme, S.2
-
37
-
-
0037696615
-
Study of excited state properties of oligofluorenes by the singles configuration interaction (CIS) theoretical approach
-
S. Tirapattur, M. Belletete, M. Leclerc, and G. Durocher, J. Mol. Struct., 625, 141 (2003). Study of Excited State Properties of Oligofluorenes by the Singles Configuration Interaction (CIS) Theoretical Approach.
-
(2003)
J. Mol. Struct.
, vol.625
, pp. 141
-
-
Tirapattur, S.1
Belletete, M.2
Leclerc, M.3
Durocher, G.4
-
38
-
-
0004251709
-
-
Wiley, New York
-
H. Eyring, J. Walter, and G. E. Kimball, Quantum Chemistry, Wiley, New York, 1949.
-
(1949)
Quantum Chemistry
-
-
Eyring, H.1
Walter, J.2
Kimball, G.E.3
-
40
-
-
33746614482
-
Gaussian basis sets for use in correlated molecular calculations. I. The atoms boron through neon and hydrogen
-
T. H. Dunning, Jr., J. Chem. Phys., 90, 1007 (1989). Gaussian Basis Sets for Use in Correlated Molecular Calculations. I. The Atoms Boron Through Neon and Hydrogen.
-
(1989)
J. Chem. Phys.
, vol.90
, pp. 1007
-
-
Dunning Jr., T.H.1
-
41
-
-
4143095330
-
Electron affinities of the first-row atoms revisited. Systematic basis sets and wave functions
-
R. A. Kendall, T. H. Dunning, Jr., and R. J. Harrison, J. Chem. Phys., 96, 6796 (1992). Electron Affinities of the First-Row Atoms Revisited. Systematic Basis Sets and Wave Functions.
-
(1992)
J. Chem. Phys.
, vol.96
, pp. 6796
-
-
Kendall, R.A.1
Dunning Jr., T.H.2
Harrison, R.J.3
-
42
-
-
0012886348
-
Computation of electronic transition moments: The length versus the velocity representation
-
C. W. Bauschlicher, Jr., and S. R. Langhoff, Theor. Chim. Acta, 79, 93 (1991). Computation of Electronic Transition Moments: the Length versus the Velocity Representation.
-
(1991)
Theor. Chim. Acta
, vol.79
, pp. 93
-
-
Bauschlicher Jr., C.W.1
Langhoff, S.R.2
-
43
-
-
0003992380
-
-
K. Nakanishi, N. Berova, and R. Woody, Eds., VCH, Weinheim
-
K. Nakanishi, N. Berova, and R. Woody, Eds., Circular Dichroism, VCH, Weinheim, 1994.
-
(1994)
Circular Dichroism
-
-
-
45
-
-
33847176338
-
Circular dichroism and optical rotation
-
J. A. Schellman, Chem. Rev., 75, 323 (1975). Circular Dichroism and Optical Rotation.
-
(1975)
Chem. Rev.
, vol.75
, pp. 323
-
-
Schellman, J.A.1
-
47
-
-
3042902336
-
Structure-chiroptic relations of planar chiral and helical molecules
-
S. Grimme, A. Sobanski, J. Harren, and F. Vögtle, Eur. J. Org. Chem., 1491 (1998). Structure-Chiroptic Relations of Planar Chiral and Helical Molecules.
-
(1998)
Eur. J. Org. Chem.
, pp. 1491
-
-
Grimme, S.1
Sobanski, A.2
Harren, J.3
Vögtle, F.4
-
49
-
-
0037431283
-
Systematic investigation of modern quantum chemical methods to predict electronic circular dichroism spectra
-
C. Diedrich and S. Grimme, J. Phys. Chem. A, 107, 2524 (2003). Systematic Investigation of Modern Quantum Chemical Methods to Predict Electronic Circular Dichroism Spectra.
-
(2003)
J. Phys. Chem. A
, vol.107
, pp. 2524
-
-
Diedrich, C.1
Grimme, S.2
-
50
-
-
0033613588
-
Ab initio determinations of magnetic circular dichroism
-
S. Coriani, P. Jørgensen, A. Rizzo, K. Ruud, and J. Olsen, Chem. Phys. Lett., 300, 61 (1999). Ab Initio Determinations of Magnetic Circular Dichroism.
-
(1999)
Chem. Phys. Lett.
, vol.300
, pp. 61
-
-
Coriani, S.1
Jørgensen, P.2
Rizzo, A.3
Ruud, K.4
Olsen, J.5
-
51
-
-
4243922417
-
Coupling of electronic and vibrational motions in molecules
-
I. Özkan and L. Goodman, Chem. Rev., 79, 275 (1979). Coupling of Electronic and Vibrational Motions in Molecules.
-
(1979)
Chem. Rev.
, vol.79
, pp. 275
-
-
Özkan, I.1
Goodman, L.2
-
52
-
-
37049170542
-
Elementary processes of photochemical reactions
-
J. Franck, Trans. Faraday Soc., 21, 536 (1925). Elementary Processes of Photochemical Reactions.
-
(1925)
Trans. Faraday Soc.
, vol.21
, pp. 536
-
-
Franck, J.1
-
53
-
-
36149013923
-
A theory of intensity distribution in band systems
-
E. U. Condon, Phys. Rev., 28, 1182 (1926). A Theory of Intensity Distribution in Band Systems.
-
(1926)
Phys. Rev.
, vol.28
, pp. 1182
-
-
Condon, E.U.1
-
54
-
-
36149016421
-
Nuclear motions associated with electron transitions in diatomic molecules
-
E. U. Condon, Phys. Rev., 32, 858 (1928). Nuclear Motions Associated with Electron Transitions in Diatomic Molecules.
-
(1928)
Phys. Rev.
, vol.32
, pp. 858
-
-
Condon, E.U.1
-
55
-
-
0000237525
-
Schwingungsstruktur der Elektronenübergänge bei Mehratomigen Molekülen
-
G. Herzberg and E. Teller, Z. Phys. Chem. B, 21, 410 (1933). Schwingungsstruktur der Elektronenübergänge bei Mehratomigen Molekülen.
-
(1933)
Z. Phys. Chem. B
, vol.21
, pp. 410
-
-
Herzberg, G.1
Teller, E.2
-
56
-
-
0001024508
-
Zur Deutung der Elektronenspekren Mehratomiger Moleküle
-
F. Duschinsky, Acta Physiochem. URSS, 7, 551 (1937). Zur Deutung der Elektronenspekren Mehratomiger Moleküle.
-
(1937)
Acta Physiochem. URSS
, vol.7
, pp. 551
-
-
Duschinsky, F.1
-
57
-
-
0035822217
-
Ab initio calculation of the Duschinsky mixing of vibration and nonlinear effects
-
G. M. Sando and K. G. Spears, J. Phys. Chem., 105, 5326 (2001). Ab Initio Calculation of the Duschinsky mixing of Vibration and Nonlinear Effects.
-
(2001)
J. Phys. Chem.
, vol.105
, pp. 5326
-
-
Sando, G.M.1
Spears, K.G.2
-
58
-
-
0001528759
-
Franck-condon principle for polyatomic molecules: Axis-switching effects and transformation of normal coordinates
-
I. Özkan, J. Mol. Spectrosc., 139, 147 (1990). Franck-Condon Principle for Polyatomic Molecules: Axis-Switching Effects and Transformation of Normal Coordinates.
-
(1990)
J. Mol. Spectrosc.
, vol.139
, pp. 147
-
-
Özkan, I.1
-
59
-
-
18344379997
-
Dynamical symmetry of vibronic transitions in polyatomic molecules and the Franck-Condon principle
-
E. V. Doktorov, I. A. Malkin, and V. I. Man'ko, J. Mol. Spectrosc., 64, 302 (1977). Dynamical Symmetry of Vibronic Transitions in Polyatomic Molecules and the Franck-Condon Principle.
-
(1977)
J. Mol. Spectrosc.
, vol.64
, pp. 302
-
-
Doktorov, E.V.1
Malkin, I.A.2
Man'ko, V.I.3
-
60
-
-
0000696396
-
Calculation of the vibronic fine structure in electronic spectra at higher temperatures. 1. Benzene and pyrene
-
R. Berger, C. Fischer, and M. Klessinger, J. Phys. Chem. A, 102, 7157 (1998). Calculation of the Vibronic Fine Structure in Electronic Spectra at Higher Temperatures. 1. Benzene and Pyrene.
-
(1998)
J. Phys. Chem. A
, vol.102
, pp. 7157
-
-
Berger, R.1
Fischer, C.2
Klessinger, M.3
-
61
-
-
0037099974
-
Quantum chemical calculation of vibrational spectra of large molecules-raman and IR spectra for buckminsterfullerene
-
J. Neugebauer, M. Reiher, C. Kind, and B. A. Heß, J. Comput. Chem., 23, 895 (2002). Quantum Chemical Calculation of Vibrational Spectra of Large Molecules-Raman and IR Spectra for Buckminsterfullerene.
-
(2002)
J. Comput. Chem.
, vol.23
, pp. 895
-
-
Neugebauer, J.1
Reiher, M.2
Kind, C.3
Heß, B.A.4
-
62
-
-
3242885287
-
-
Universität, Erlangen
-
C. Kind, M. Reiher, J. Neugebauer, and B. A. Heß. SNF Version 2.2.1, Universität, Erlangen, 2003.
-
(2003)
SNF Version 2.2.1
-
-
Kind, C.1
Reiher, M.2
Neugebauer, J.3
Heß, B.A.4
-
63
-
-
77956755263
-
The configuration interaction method: Advances in highly correlated approaches
-
C. D. Sherrill and H. F. Schaefer, III, Adv. Quant. Chem., 34, 143 (1999). The Configuration Interaction Method: Advances in Highly Correlated Approaches.
-
(1999)
Adv. Quant. Chem.
, vol.34
, pp. 143
-
-
Sherrill, C.D.1
Schaefer III, H.F.2
-
64
-
-
0000113681
-
Single-reference theories of molecular excited states with single and double substitutions
-
R. J. Rico and M. Head-Gordon, Chem. Phys. Lett., 213, 224 (1993). Single-Reference Theories of Molecular Excited States with Single and Double Substitutions.
-
(1993)
Chem. Phys. Lett.
, vol.213
, pp. 224
-
-
Rico, R.J.1
Head-Gordon, M.2
-
65
-
-
0001812255
-
A doubles correction to electronic excited states from configuration interaction in the space of single substitutions
-
M. Head-Gordon, R. J. Rico, M. Oumi, and T. J. Lee, Chem. Phys. Lett., 219, 21 (1994). A Doubles Correction to Electronic Excited States from Configuration Interaction in the Space of Single Substitutions.
-
(1994)
Chem. Phys. Lett.
, vol.219
, pp. 21
-
-
Head-Gordon, M.1
Rico, R.J.2
Oumi, M.3
Lee, T.J.4
-
66
-
-
0000230721
-
A combination of Kohn-Sham density functional theory and multi-reference configuration interaction methods
-
S. Grimme and M. Waletzke, J. Chem. Phys., 111, 5645 (1999). A Combination of Kohn-Sham Density Functional Theory and Multi-Reference Configuration Interaction Methods.
-
(1999)
J. Chem. Phys.
, vol.111
, pp. 5645
-
-
Grimme, S.1
Waletzke, M.2
-
67
-
-
0035106288
-
DFT/MRCI calculations on the excited states of porphyrin, hydroporphyrins, tetrazaporphyrins, and metalloporphyrins
-
A. B. J. Parusel and S. Grimme, J. Porphyrins Phthalocyanines, 5, 225 (2001). DFT/MRCI Calculations on the Excited States of Porphyrin, Hydroporphyrins, Tetrazaporphyrins, and Metalloporphyrins.
-
(2001)
J. Porphyrins Phthalocyanines
, vol.5
, pp. 225
-
-
Parusel, A.B.J.1
Grimme, S.2
-
68
-
-
0035282556
-
The photophysics of pyranthione: A theoretical investigation focusing on spin-forbidden transitions
-
J. Tatchen, M. Waletzke, C. M. Marian, and S. Grimme, Chem. Phys., 264, 245 (2001). The Photophysics of Pyranthione: A Theoretical Investigation Focusing on Spin-Forbidden Transitions.
-
(2001)
Chem. Phys.
, vol.264
, pp. 245
-
-
Tatchen, J.1
Waletzke, M.2
Marian, C.M.3
Grimme, S.4
-
69
-
-
0036605176
-
Spin-orbit coupling of DFT/MRCI wavefunctions: Method, test calculations, and applications to thiophene
-
M. Kleinschmidt, J. Tatchen, and C. M. Marian, J. Comput. Chem., 23, 824 (2002). Spin-Orbit Coupling of DFT/MRCI Wavefunctions: Method, Test Calculations, and Applications to Thiophene.
-
(2002)
J. Comput. Chem.
, vol.23
, pp. 824
-
-
Kleinschmidt, M.1
Tatchen, J.2
Marian, C.M.3
-
70
-
-
0036769046
-
Electronic excitation and singlet-triplet coupling in uracil tautomers and uracil-water complexes, a quantum chemical investigation
-
C. M. Marian, F. Schneider, M. Kleinschmidt, and J. Tatchen, Eur. Phys. J. (D), 20, 357 (2002). Electronic Excitation and Singlet-Triplet Coupling in Uracil Tautomers and Uracil-Water Complexes, a Quantum Chemical Investigation.
-
(2002)
Eur. Phys. J. (D)
, vol.20
, pp. 357
-
-
Marian, C.M.1
Schneider, F.2
Kleinschmidt, M.3
Tatchen, J.4
-
71
-
-
0037251884
-
Quantum chemical investigation of spin-forbidden transitions in dithiosuccinimide
-
M. Kleinschmidt Tatchen, C. M. Marian, M. Parac, and S. Grimme, Z. Phys. Chem., 217, 205 (2003). Quantum Chemical Investigation of Spin-Forbidden Transitions in Dithiosuccinimide.
-
(2003)
Z. Phys. Chem.
, vol.217
, pp. 205
-
-
Kleinschmidt Tatchen, M.1
Marian, C.M.2
Parac, M.3
Grimme, S.4
-
72
-
-
0039169689
-
Exact size consistency of multireference Møller-Plesset perturbation theory
-
H. J. J. Van Dam, J. H. Van Lenthe, and P. J. A. Ruttink, Int. J. Quant. Chem., 72, 5498 (1999). Exact Size Consistency of Multireference Møller-Plesset Perturbation Theory.
-
(1999)
Int. J. Quant. Chem.
, vol.72
, pp. 5498
-
-
Van Dam, H.J.J.1
Van Lenthe, J.H.2
Ruttink, P.J.A.3
-
73
-
-
0041877608
-
On theimportance of third and fourth-order corrections in multi-reference Møller-Plesset theory
-
S. Grimme, M. Parac, and M. Waletzke, Chem. Phys. Lett., 334, 99 (2001). On the Importance of Third and Fourth-Order Corrections in Multi-Reference Møller-Plesset Theory.
-
(2001)
Chem. Phys. Lett.
, vol.334
, pp. 99
-
-
Grimme, S.1
Parac, M.2
Waletzke, M.3
-
74
-
-
0002438497
-
Multiconfigurational second-order perturbation theory
-
D. R. Yarkony, Ed., World Scientific, Singapore
-
B. O. Roos and K. Andersson, in Modern Electronic Structure Theory, D. R. Yarkony, Ed., World Scientific, Singapore, 1995, pp. 55-109. Multiconfigurational Second-Order Perturbation Theory.
-
(1995)
Modern Electronic Structure Theory
, pp. 55-109
-
-
Roos, B.O.1
Andersson, K.2
-
75
-
-
0003060364
-
Towards an accurate molecular orbital theory for excited states: The benzene molecule
-
B. O. Roos, K. Andersson, and M. P. Fülscher, Chem. Phys. Lett., 192, 5 (1992). Towards an Accurate Molecular Orbital Theory for Excited States: The Benzene Molecule.
-
(1992)
Chem. Phys. Lett.
, vol.192
, pp. 5
-
-
Roos, B.O.1
Andersson, K.2
Fülscher, M.P.3
-
76
-
-
0000394417
-
Multireference perturbation theory for large restricted and selective active space reference wave functions
-
P. Celani and H.-J. Werner, J. Chem. Phys., 112, 5546 (2000). Multireference Perturbation Theory for Large Restricted and Selective Active Space Reference Wave Functions.
-
(2000)
J. Chem. Phys.
, vol.112
, pp. 5546
-
-
Celani, P.1
Werner, H.-J.2
-
77
-
-
4244069995
-
A simple MCSCF perturbation theory: Orthogonal valence bond Møller-Plesset 2 (OVB MP2)
-
J. J. W. McDoull, K. Peasley, and M. A. Robb, Chem. Phys. Lett., 148, 183 (1988). A Simple MCSCF Perturbation Theory: Orthogonal Valence Bond Møller-Plesset 2 (OVB MP2).
-
(1988)
Chem. Phys. Lett.
, vol.148
, pp. 183
-
-
McDoull, J.J.W.1
Peasley, K.2
Robb, M.A.3
-
78
-
-
0034656437
-
Multi-reference Møller-Plesset theory: Computational strategies for large molecules
-
S. Grimme and M. Waletzke, Phys. Chem. Chem. Phys., 2, 2075 (2000). Multi-Reference Møller-Plesset Theory: Computational Strategies for Large Molecules.
-
(2000)
Phys. Chem. Chem. Phys.
, vol.2
, pp. 2075
-
-
Grimme, S.1
Waletzke, M.2
-
79
-
-
0042706836
-
Theoretical determination of the singlet-singlet and singlet-triplet electronic spectra, lowest ionization potentials, and electron affinity of cyclooctatetraene
-
L.-M. Frutos, O. Castano, and M. Merchan, J. Phys. Chem. A., 107, 5472 (2003). Theoretical Determination of the Singlet-Singlet and Singlet-Triplet Electronic Spectra, Lowest Ionization Potentials, and Electron Affinity of Cyclooctatetraene.
-
(2003)
J. Phys. Chem. A.
, vol.107
, pp. 5472
-
-
Frutos, L.-M.1
Castano, O.2
Merchan, M.3
-
82
-
-
0002301098
-
Density functional theory
-
E. K. U. Gross, J. F. Dobson, and M. Petersilka, Top. Curr. Chem., 181, 81 (1996). Density Functional Theory.
-
(1996)
Top. Curr. Chem.
, vol.181
, pp. 81
-
-
Gross, E.K.U.1
Dobson, J.F.2
Petersilka, M.3
-
83
-
-
0001157659
-
Time-dependent density functional response theory for molecules
-
D. P. Chong, Ed., World Scientific, Singapore
-
M. E. Casida, in Recent Advances in Density Functional Methods, Vol. 1, D. P. Chong, Ed., World Scientific, Singapore, 1995, pp. 155-213. Time-Dependent Density Functional Response Theory for Molecules.
-
(1995)
Recent Advances in Density Functional Methods
, vol.1
, pp. 155-213
-
-
Casida, M.E.1
-
84
-
-
0001634490
-
60: Excitation energies, oscillator strengths and frequency-dependent polarizabilities
-
60: Excitation Energies, Oscillator Strengths and Frequency-Dependent Polarizabilities.
-
(1993)
J. Chem. Phys.
, vol.99
, pp. 1262
-
-
Weiss, H.1
Ahlrichs, R.2
Häser, M.3
-
85
-
-
0030570285
-
Treatment of electronic excitations within the adaibatic approximation of time dependent density functional theory
-
R. Bauernschmitt and R. Ahlrichs, Chem. Phys. Lett, 256, 454 (1996). Treatment of Electronic Excitations within the Adaibatic Approximation of Time Dependent Density Functional Theory.
-
(1996)
Chem. Phys. Lett
, vol.256
, pp. 454
-
-
Bauernschmitt, R.1
Ahlrichs, R.2
-
86
-
-
0030606746
-
Density functional calculations with configuration interaction for the excited states of molecules
-
S. Grimme, Chem. Phys. Lett., 259, 128 (1996). Density Functional Calculations with Configuration Interaction for the Excited States of Molecules.
-
(1996)
Chem. Phys. Lett.
, vol.259
, pp. 128
-
-
Grimme, S.1
-
87
-
-
0001260561
-
Time-dependent density functional theory within the Tamm-Dancoff approximation
-
S. Hirata and M. Head-Gordon, Chem. Phys. Lett., 314, 291 (1999). Time-Dependent Density Functional Theory within the Tamm-Dancoff Approximation.
-
(1999)
Chem. Phys. Lett.
, vol.314
, pp. 291
-
-
Hirata, S.1
Head-Gordon, M.2
-
88
-
-
36549100024
-
Coupled cluster response functions
-
H. Koch and P. Jørgensen, J. Chem. Phys., 93, 3333 (1990). Coupled Cluster Response Functions.
-
(1990)
J. Chem. Phys.
, vol.93
, pp. 3333
-
-
Koch, H.1
Jørgensen, P.2
-
90
-
-
26144450008
-
The equation-of-motion coupled-cluster method. Applications to open- and closed-shell references states
-
D. C. Comeau and R. J. Bartlett, Chem. Phys. Lett., 207, 414 (1993). The Equation-of-Motion Coupled-Cluster Method. Applications to Open- and Closed-Shell References States.
-
(1993)
Chem. Phys. Lett.
, vol.207
, pp. 414
-
-
Comeau, D.C.1
Bartlett, R.J.2
-
91
-
-
10844225583
-
The second-order approximate coupled cluster singles and doubles model CC2
-
O. Christiansen, H. Koch, and P. Jørgensen, Chem. Phys. Lett., 243, 409 (1995). The Second-Order Approximate Coupled Cluster Singles and Doubles Model CC2.
-
(1995)
Chem. Phys. Lett.
, vol.243
, pp. 409
-
-
Christiansen, O.1
Koch, H.2
Jørgensen, P.3
-
92
-
-
0034301458
-
CC2 excitation energy calculations on large molecules using the resolution of the identity approximation
-
C. Hättig and F. Weigend, J. Chem. Phys., 113, 5154 (2000). CC2 Excitation Energy Calculations on Large Molecules using the Resolution of the Identity Approximation.
-
(2000)
J. Chem. Phys.
, vol.113
, pp. 5154
-
-
Hättig, C.1
Weigend, F.2
-
93
-
-
0141428905
-
Analytical gradients for excited states in the coupled-cluster model CC2 employing the resolution-of-the-identity approximation
-
A. Köhn and C. Hättig, J. Chem. Phys., 119, 5021 (2003). Analytical Gradients for Excited States in the Coupled-Cluster Model CC2 Employing the Resolution-of-the-Identity Approximation.
-
(2003)
J. Chem. Phys.
, vol.119
, pp. 5021
-
-
Köhn, A.1
Hättig, C.2
-
95
-
-
34250817103
-
A new mixing of Hartree-Fock and local density functional theories
-
A. D. Becke, J. Chem. Phys., 98, 1372 (1993). A New Mixing of Hartree-Fock and Local Density Functional Theories.
-
(1993)
J. Chem. Phys.
, vol.98
, pp. 1372
-
-
Becke, A.D.1
-
96
-
-
0000905794
-
Improving virtual Kohn-Shani orbitals and eigenvalues: Application to excitation energies and static polarizabilities
-
D. J. Tozer and N. C. Handy, J. Chem. Phys., 109, 10180 (1998). Improving Virtual Kohn-Shani Orbitals and Eigenvalues: Application to Excitation Energies and Static Polarizabilities.
-
(1998)
J. Chem. Phys.
, vol.109
, pp. 10180
-
-
Tozer, D.J.1
Handy, N.C.2
-
97
-
-
0042881198
-
Long-range charge-transfer excited states in time-dependent density functional theory require non-local exchange
-
A. Dreuw, J. L. Weismann, and M. Head-Gordon, J. Chem. Phys., 119, 2943 (2003). Long-Range Charge-Transfer Excited States in Time-Dependent Density Functional Theory Require Non-local Exchange.
-
(2003)
J. Chem. Phys.
, vol.119
, pp. 2943
-
-
Dreuw, A.1
Weismann, J.L.2
Head-Gordon, M.3
-
98
-
-
0037446947
-
Performance assessment of density-functional methods for study of charge-transfer complexes
-
M.-S. Liao, Y. Lu, and S. Scheiner, J. Comput. Chem., 24, 623 (2003). Performance Assessment of Density-Functional Methods for Study of Charge-Transfer Complexes.
-
(2003)
J. Comput. Chem.
, vol.24
, pp. 623
-
-
Liao, M.-S.1
Lu, Y.2
Scheiner, S.3
-
99
-
-
0037473484
-
Performance of time-dependent density functional and green functions methods for calculation of excitation energies in radicals and for Rydberg electronic states
-
A. S. Zyubin and A. M. Mebel, J. Comput. Chem., 24, 692 (2003). Performance of Time-Dependent Density Functional and Green Functions Methods for Calculation of Excitation Energies in Radicals and for Rydberg Electronic States.
-
(2003)
J. Comput. Chem.
, vol.24
, pp. 692
-
-
Zyubin, A.S.1
Mebel, A.M.2
-
100
-
-
0031328406
-
The alternant hydrocarbon pairing theorem and all-valence electrons theory. An approximate LCAO theory for the electronic absorption and MCD spectra of conjugated organic compounds, part 2
-
J. Spanget-Larsen, Theor. Chem. Acc., 98, 137 (1997). The Alternant Hydrocarbon Pairing Theorem and All-Valence Electrons Theory. An Approximate LCAO Theory for the Electronic Absorption and MCD Spectra of Conjugated Organic Compounds, Part 2.
-
(1997)
Theor. Chem. Acc.
, vol.98
, pp. 137
-
-
Spanget-Larsen, J.1
-
101
-
-
0034389977
-
Orthogonalization corrections for semiempirical methods
-
W. Weber and W. Thiel, Theor. Chem. Acc., 103, 495 (2000). Orthogonalization Corrections for Semiempirical Methods.
-
(2000)
Theor. Chem. Acc.
, vol.103
, pp. 495
-
-
Weber, W.1
Thiel, W.2
-
102
-
-
0035796728
-
Novel amide-based molecular knots: Complete enantiomeric separation, chiroptical properties and absolute configuration
-
F. Vögtle, A. Hünten, E. Vodel, and S. Grimme, Angew. Chem. Int. Ed. Engl., 40, 2468 (2001). Novel Amide-Based Molecular Knots: Complete Enantiomeric Separation, Chiroptical Properties and Absolute Configuration.
-
(2001)
Angew. Chem. Int. Ed. Engl.
, vol.40
, pp. 2468
-
-
Vögtle, F.1
Hünten, A.2
Vodel, E.3
Grimme, S.4
-
103
-
-
0001868037
-
Semiempirical valence-electron calculations of excited state geometries and vibrational frequencies
-
M. Kiessinger, T. Pötter, and C. van Wüllen, Theoret. Chim. Acta, 80, 1 (1991). Semiempirical Valence-Electron Calculations of Excited State Geometries and Vibrational Frequencies.
-
(1991)
Theoret. Chim. Acta
, vol.80
, pp. 1
-
-
Kiessinger, M.1
Pötter, T.2
Van Wüllen, C.3
-
104
-
-
0037473489
-
Implementation of a general multireference configuration interaction procedure with analytic gradients in a semiempirical context using the graphical unitary group approach
-
A. Koslowski, M. E. Beck, and W. Thiel, J. Comput. Chem., 24, 714 (2003). Implementation of a General Multireference Configuration Interaction Procedure with Analytic Gradients in a Semiempirical Context using the Graphical Unitary Group Approach.
-
(2003)
J. Comput. Chem.
, vol.24
, pp. 714
-
-
Koslowski, A.1
Beck, M.E.2
Thiel, W.3
-
106
-
-
0142020900
-
Accurate prediction of excitation energies to high-lying Rydberg electronic states: Rydberg states of acetylene as a case study
-
A. S. Zyubin and A. M. Mebel, J. Chem. Phys., 119, 6581 (2003). Accurate Prediction of Excitation Energies to High-Lying Rydberg Electronic States: Rydberg States of Acetylene as a Case Study.
-
(2003)
J. Chem. Phys.
, vol.119
, pp. 6581
-
-
Zyubin, A.S.1
Mebel, A.M.2
-
107
-
-
33645712414
-
A combined theoretical and experimental determination of the electronic spectrum of acetone
-
M. Merchan, B. O. Roos, R. McDiarmid, and X. Xing, J. Chem. Phys., 104, 1791 (1996). A Combined Theoretical and Experimental Determination of the Electronic Spectrum of Acetone.
-
(1996)
J. Chem. Phys.
, vol.104
, pp. 1791
-
-
Merchan, M.1
Roos, B.O.2
McDiarmid, R.3
Xing, X.4
-
108
-
-
4243553426
-
Density-functional exchange-energy approximation with correct asymptotic behaviour
-
A. D. Becke, Phys. Rev. A, 38, 3098 (1988). Density-Functional Exchange-Energy Approximation with Correct Asymptotic Behaviour.
-
(1988)
Phys. Rev. A
, vol.38
, pp. 3098
-
-
Becke, A.D.1
-
109
-
-
5944261746
-
Density-functional approximation for the correlation-energy of the inhomogenous electron gas
-
J. P. Perdew, Phys. Rev. B, 33, 8822 (1986). Density-Functional Approximation for the Correlation-Energy of the Inhomogenous Electron Gas.
-
(1986)
Phys. Rev. B
, vol.33
, pp. 8822
-
-
Perdew, J.P.1
-
110
-
-
0036536206
-
The asymptotic region of the Kohn-Sham exchange potential in molecules
-
F. D. Sala and A. Görling, J. Chem. Phys., 116, 5374 (2002). The Asymptotic Region of the Kohn-Sham Exchange Potential in Molecules.
-
(2002)
J. Chem. Phys.
, vol.116
, pp. 5374
-
-
Sala, F.D.1
Görling, A.2
-
111
-
-
0037438953
-
Excitation energies of molecules by time-dependent density functional theory based on effective exact exchange Kohn-Sham potentials
-
F. D. Sala and A. Görling, Int. J. Quan. Chem., 91, 131 (2003). Excitation Energies of Molecules by Time-Dependent Density Functional Theory Based on Effective Exact Exchange Kohn-Sham Potentials.
-
(2003)
Int. J. Quan. Chem.
, vol.91
, pp. 131
-
-
Sala, F.D.1
Görling, A.2
-
112
-
-
34748817591
-
Multiphoton ionisation spectroscopy of the 3s(2 + 2,1) and 4s(3 + 1) rydberg states of acetone: Evidence for a molecular valence state at 153 nm
-
P. Brint and L. O'Toole, J. Chem. Soc. Faraday Trans., 87, 2891 (1991). Multiphoton Ionisation Spectroscopy of the 3s(2 + 2,1) and 4s(3 + 1) Rydberg States of Acetone: Evidence for a Molecular Valence State at 153 nm.
-
(1991)
J. Chem. Soc. Faraday Trans.
, vol.87
, pp. 2891
-
-
Brint, P.1
O'Toole, L.2
-
113
-
-
0004267777
-
-
The Royal Society of Chemistry, Cambridge, UK
-
R. M. Christie, Colour Chemistry, The Royal Society of Chemistry, Cambridge, UK, 2001.
-
(2001)
Colour Chemistry
-
-
Christie, R.M.1
-
115
-
-
0033565562
-
Coumarin 153 in the gas phase: Optical spectra and quantum chemical calculations
-
A. Mühlpfordt, R. Schanz, N. Ernsting, V. Farztdinov, and S. Grimme, Phys. Chem. Chem. Phys., 14, 3209 (1999). Coumarin 153 in the Gas Phase: Optical Spectra and Quantum Chemical Calculations.
-
(1999)
Phys. Chem. Chem. Phys.
, vol.14
, pp. 3209
-
-
Mühlpfordt, A.1
Schanz, R.2
Ernsting, N.3
Farztdinov, V.4
Grimme, S.5
-
116
-
-
84962436409
-
Time-dependent density functional theory investigation of the ground and excited states of Coumarins 102, 152, 153, and 343
-
R. J. Cave and E. W. Castner, J. Phys. Chem. A, 106, 12117 (2002). Time-Dependent Density Functional Theory Investigation of the Ground and Excited States of Coumarins 102, 152, 153, and 343.
-
(2002)
J. Phys. Chem. A
, vol.106
, pp. 12117
-
-
Cave, R.J.1
Castner, E.W.2
-
117
-
-
0037058081
-
Theoretical investigation of the ground and excited states of Coumarin 151 and Coumarin 120
-
R. J. Cave, K. Burke, and E. W. Castner, J. Phys. Chem. A, 106, 9294 (2002). Theoretical Investigation of the Ground and Excited States of Coumarin 151 and Coumarin 120.
-
(2002)
J. Phys. Chem. A
, vol.106
, pp. 9294
-
-
Cave, R.J.1
Burke, K.2
Castner, E.W.3
-
119
-
-
0000474420
-
Semiempirical molecular orbital methods
-
K. B. Lipkowitz and D. B. Boyd, Eds., Wiley-VCH, New York
-
M. C. Zerner, in Reviews in Computational Chemistry, K. B. Lipkowitz and D. B. Boyd, Eds., Vol. 2, Wiley-VCH, New York, 1991, pp. 313-365. Semiempirical Molecular Orbital Methods.
-
(1991)
Reviews in Computational Chemistry
, vol.2
, pp. 313-365
-
-
Zerner, M.C.1
-
122
-
-
0001320022
-
Acid-base equilibria of (2,2′-bipyridyl-4,4′-dicarboxylic acid)ruthenium(II) complexes and the effect of protonation on charge-transfer sensitization of nanocrystalline titania
-
M. K. Nazeeruddin, S. M. Zakeeruddin, R. Humpry-Basker, M. Jirousek, P. Liska, N. Vlachopoulos, V. Shklover, C.-H. Fisher, and M. Grätzel, Inorg. Chem., 38, 6298 (1999). Acid-Base Equilibria of (2,2′-Bipyridyl-4, 4′-dicarboxylic acid)ruthenium(II) Complexes and the Effect of Protonation on Charge-Transfer Sensitization of Nanocrystalline Titania.
-
(1999)
Inorg. Chem.
, vol.38
, pp. 6298
-
-
Nazeeruddin, M.K.1
Zakeeruddin, S.M.2
Humpry-Basker, R.3
Jirousek, M.4
Liska, P.5
Vlachopoulos, N.6
Shklover, V.7
Fisher, C.-H.8
Grätzel, M.9
-
123
-
-
26344435738
-
Fully optimized contracted gaussian basis sets for atoms Li to Kr
-
A. Schäfer, H. Horn, and R. Ahlrichs, J. Chem. Phys., 97, 2571 (1992). Fully Optimized Contracted Gaussian Basis Sets for Atoms Li to Kr.
-
(1992)
J. Chem. Phys.
, vol.97
, pp. 2571
-
-
Schäfer, A.1
Horn, H.2
Ahlrichs, R.3
-
124
-
-
11744322674
-
Energy-adjusted ab initio pseudopotentials for the second and third row transition elements
-
D. Andrae, U. Häussermann, M. Dolg, H. Stoll, and H. Preuss, Theor. Chim. Acta, 77, 123 (1990). Energy-Adjusted Ab Initio Pseudopotentials for the Second and Third Row Transition Elements.
-
(1990)
Theor. Chim. Acta
, vol.77
, pp. 123
-
-
Andrae, D.1
Häussermann, U.2
Dolg, M.3
Stoll, H.4
Preuss, H.5
-
125
-
-
0037104734
-
Ground- and excited-state electronic structures of the solar cell sensitizer bis(4,4′-dicarboxylato-2,2′-bipyridine) bis(isothiocyanato)ruthenium(II)
-
J. E. Monat, J. H. Rodriguez, and J. K. McCusker, J. Phys. Chem. A, 106, 7399 (2002). Ground- and Excited-State Electronic Structures of the Solar Cell Sensitizer bis(4,4′-dicarboxylato-2,2′-bipyridine) bis(isothiocyanato)ruthenium(II).
-
(2002)
J. Phys. Chem. A
, vol.106
, pp. 7399
-
-
Monat, J.E.1
Rodriguez, J.H.2
McCusker, J.K.3
-
126
-
-
84962418053
-
Absorption spectrum and solvatochromism of the [Ru(4,4′-COOH-2, 2′-bpy)2(NCS)2] molecular dye by time dependent density functional theory
-
S. Fantacci, F. D. Angelis, and A. Selloni, J. Am. Chem. Soc., 125, 4381 (2003). Absorption Spectrum and Solvatochromism of the [Ru(4,4′-COOH-2, 2′-bpy)2(NCS)2] Molecular Dye by Time Dependent Density Functional Theory.
-
(2003)
J. Am. Chem. Soc.
, vol.125
, pp. 4381
-
-
Fantacci, S.1
Angelis, F.D.2
Selloni, A.3
-
127
-
-
0035578243
-
Electronic states of the phenoxyl radical
-
J. G. Radziszewski, M. Gil, A. Gorski, J. Spanget-Larsen, J. Waluk, and B. J. Mroz, J. Chem. Phys., 115, 9733 (2001). Electronic States of the Phenoxyl Radical.
-
(2001)
J. Chem. Phys.
, vol.115
, pp. 9733
-
-
Radziszewski, J.G.1
Gil, M.2
Gorski, A.3
Spanget-Larsen, J.4
Waluk, J.5
Mroz, B.J.6
-
128
-
-
0037870452
-
Time-dependent density functional study of the electronic excited states of polycyclic aromatic hydrocarbon radical ions
-
S. Hirata, M. Head-Gordon, J. Szczepanski, and M. Vala, J. Phys. Chem. A, 107, 4940 (2003). Time-Dependent Density Functional Study of the Electronic Excited States of Polycyclic Aromatic Hydrocarbon Radical Ions.
-
(2003)
J. Phys. Chem. A
, vol.107
, pp. 4940
-
-
Hirata, S.1
Head-Gordon, M.2
Szczepanski, J.3
Vala, M.4
-
129
-
-
0000568018
-
Ab initio theoretical study of the electronic absorption spectra of polycyclic aromatic hydrocarbon radical cations of naphthalene, anthracene and phenanthrene
-
C. Niederalt, S. Grimme, and S. D. Peyerimhoff, Chem. Phys. Lett., 245, 455 (1995). Ab Initio Theoretical Study of the Electronic Absorption Spectra of Polycyclic Aromatic Hydrocarbon Radical Cations of Naphthalene, Anthracene and Phenanthrene.
-
(1995)
Chem. Phys. Lett.
, vol.245
, pp. 455
-
-
Niederalt, C.1
Grimme, S.2
Peyerimhoff, S.D.3
-
131
-
-
0034544589
-
Theoretical calculations of excited state absorption
-
P. Cronstrand, O. Christiansen, P. Norman, and H. Ågren, Phys. Chem. Chem. Phys., 2, 5357 (2000). Theoretical Calculations of Excited State Absorption.
-
(2000)
Phys. Chem. Chem. Phys.
, vol.2
, pp. 5357
-
-
Cronstrand, P.1
Christiansen, O.2
Norman, P.3
Ågren, H.4
-
132
-
-
51149215128
-
Triplet-triplet spectroscopy of polyacenes
-
Y. H. Meyer, R. Astier, and J. M. Leclercq, J. Chem. Phys., 56, 801 (1972). Triplet-Triplet Spectroscopy of Polyacenes.
-
(1972)
J. Chem. Phys.
, vol.56
, pp. 801
-
-
Meyer, Y.H.1
Astier, R.2
Leclercq, J.M.3
-
133
-
-
0001330659
-
Circulardichroismus und Absolute Konfiguration: Anwendung der Qualitativen MO-Theorie auf die Chiroptischen Phänomene
-
G. Snatzke, Angew. Chem., 91, 380 (1979). Circulardichroismus und Absolute Konfiguration: Anwendung der Qualitativen MO-Theorie auf die Chiroptischen Phänomene.
-
(1979)
Angew. Chem.
, vol.91
, pp. 380
-
-
Snatzke, G.1
-
134
-
-
0013112316
-
Circular dichroism of disulfides with dihedral angles of 0, 30 and 60 deg. in the 400-185 nm spectral region
-
L. A. Neubert and M. Carmack, J. Am. Chem. Soc., 96, 943 (1974). Circular Dichroism of Disulfides with Dihedral Angles of 0, 30 and 60 deg. in the 400-185 nm Spectral Region.
-
(1974)
J. Am. Chem. Soc.
, vol.96
, pp. 943
-
-
Neubert, L.A.1
Carmack, M.2
-
135
-
-
0035829946
-
Absorption spectra of some liquids in the VUV
-
V. O. Saik and S. Lipsky, J. Phys. Chem. A, 105, 10107 (2001). Absorption Spectra of Some Liquids in the VUV.
-
(2001)
J. Phys. Chem. A
, vol.105
, pp. 10107
-
-
Saik, V.O.1
Lipsky, S.2
-
136
-
-
0034090652
-
Circular dichroism of helicenes investigated by time-dependent density functional theory
-
F. Furche, R. Ahlrichs, C. Wachsmann, E. Weber, A. Sobanski, F. Vögtle, and S. Grimme, J. Am. Chem. Soc., 122, 1717 (2000). Circular Dichroism of Helicenes Investigated by Time-Dependent Density Functional Theory.
-
(2000)
J. Am. Chem. Soc.
, vol.122
, pp. 1717
-
-
Furche, F.1
Ahlrichs, R.2
Wachsmann, C.3
Weber, E.4
Sobanski, A.5
Vögtle, F.6
Grimme, S.7
-
137
-
-
37049142163
-
π electron absorption and circular dichroism spectra of [6]- and [7]-helicene
-
W. S. Brickell, A. Brown, C. M. Kemp, and S. F. Mason, J. Chem. Soc (A)., 756 (1971). π Electron Absorption and Circular Dichroism Spectra of [6]- and [7]-Helicene.
-
(1971)
J. Chem. Soc (A)
, pp. 756
-
-
Brickell, W.S.1
Brown, A.2
Kemp, C.M.3
Mason, S.F.4
-
139
-
-
0002284924
-
Ab initio calculations of vibronic spectra for indole
-
P. R. Callis, J. T. Vivian, and L. S. Slater, Chem. Phys. Lett., 244, 53 (1995). Ab Initio Calculations of Vibronic Spectra for Indole.
-
(1995)
Chem. Phys. Lett.
, vol.244
, pp. 53
-
-
Callis, P.R.1
Vivian, J.T.2
Slater, L.S.3
-
140
-
-
0037159393
-
Adiabatic time-dependent density functional methods for excited state properties
-
F. Furche and R. Ahlrichs, J. Chem. Phys., 117, 7433 (2002). Adiabatic Time-Dependent Density Functional Methods for Excited State Properties.
-
(2002)
J. Chem. Phys.
, vol.117
, pp. 7433
-
-
Furche, F.1
Ahlrichs, R.2
-
141
-
-
0037770032
-
Excited state geometries within time-dependent and restricted open-shell density functional theories
-
M. Odelius, D. Laikov, and J. Hutter, J. Mol. Struct., 630, 163 (2003). Excited State Geometries within Time-Dependent and Restricted Open-Shell Density Functional Theories.
-
(2003)
J. Mol. Struct.
, vol.630
, pp. 163
-
-
Odelius, M.1
Laikov, D.2
Hutter, J.3
-
142
-
-
0000136207
-
Time-dependent density functional theory for radicals. An improved description of excited states with substantial double excitation character
-
S. Hirata and M. Head-Gordon, Chem. Phys. Lett., 302, 375 (1999). Time-Dependent Density Functional Theory for Radicals. An Improved Description of Excited States with Substantial Double Excitation Character.
-
(1999)
Chem. Phys. Lett.
, vol.302
, pp. 375
-
-
Hirata, S.1
Head-Gordon, M.2
-
144
-
-
0001371704
-
Ultraviolet absorption cross sections and atmospheric photodissociation rate contant of formaldehyde
-
J. D. Rogers, J. Phys. Chem., 94, 4011 (1990). Ultraviolet Absorption Cross Sections and Atmospheric Photodissociation Rate Contant of Formaldehyde.
-
(1990)
J. Phys. Chem.
, vol.94
, pp. 4011
-
-
Rogers, J.D.1
-
145
-
-
18644371148
-
Ultraviolet spectra and excited states of formaldehyde
-
D. C. Moule and A. D. Walsh, Chem. Rev., 75, 67 (1975). Ultraviolet Spectra and Excited States of Formaldehyde.
-
(1975)
Chem. Rev.
, vol.75
, pp. 67
-
-
Moule, D.C.1
Walsh, A.D.2
-
146
-
-
0041941781
-
-
Universität Karlsruhe
-
R. Ahlrichs, M. Bär, H.-P. Baron, R. Bauernschmitt, S. Böcker, M. Ehrig, K. Eichkorn, S. Elliott, F. Furche, F. Haase, M. Häser, H. Horn, C. Huber, U. Huniar, M. Kattannek, C. Kölmel, M. Kollwitz, K. May, C. Ochsenfeld, H. Öhm, A. Schäfer, U. Schneider, O. Treutler, M. von Arnim, F. Weigend, P. Weis, and H. Weiss. TURBOMOLE (Ver. 5.6), Universität Karlsruhe, 2003.
-
(2003)
TURBOMOLE (Ver. 5.6)
-
-
Ahlrichs, R.1
Bär, M.2
Baron, H.-P.3
Bauernschmitt, R.4
Böcker, S.5
Ehrig, M.6
Eichkorn, K.7
Elliott, S.8
Furche, F.9
Haase, F.10
Häser, M.11
Horn, H.12
Huber, C.13
Huniar, U.14
Kattannek, M.15
Kölmel, C.16
Kollwitz, M.17
May, K.18
Ochsenfeld, C.19
Öhm, H.20
Schäfer, A.21
Schneider, U.22
Treutler, O.23
Von Arnim, M.24
Weigend, F.25
Weis, P.26
Weiss, H.27
more..
|