-
1
-
-
0000154144
-
The quantum theory of the electron
-
Dirac PAM. The quantum theory of the electron. Proc Roy Soc A 1998, 117:610-624.
-
(1998)
Proc Roy Soc A
, vol.117
, pp. 610-624
-
-
Dirac, P.A.M.1
-
2
-
-
34250912076
-
Zur quantenmechanik des magnetischen elektrons
-
Pauli W. Zur quantenmechanik des magnetischen elektrons. Z Phys 1927, 43:601-623.
-
(1927)
Z Phys
, vol.43
, pp. 601-623
-
-
Pauli, W.1
-
3
-
-
0002511867
-
Characterization of electronic transitions in complex molecules
-
Kasha M. Characterization of electronic transitions in complex molecules. Disc Faraday Soc 1950, 9:14-19.
-
(1950)
Disc Faraday Soc
, vol.9
, pp. 14-19
-
-
Kasha, M.1
-
4
-
-
0001067107
-
Relaxation of nitrobenzene from the excited singlet state
-
Takezaki M, Hirota N, Terazima M. Relaxation of nitrobenzene from the excited singlet state. J Chem Phys 1998, 108:4685-4686.
-
(1998)
J Chem Phys
, vol.108
, pp. 4685-4686
-
-
Takezaki, M.1
Hirota, N.2
Terazima, M.3
-
5
-
-
72449163497
-
On the origin of ultrafst nonradiative transitions in nitro-polycyclic aromatic hydrocarbons: excited-state dynamics in 1-nitronaphthalene
-
15.
-
Reichardt C, Vogt RA, Crespo-Hernández CE. On the origin of ultrafst nonradiative transitions in nitro-polycyclic aromatic hydrocarbons: excited-state dynamics in 1-nitronaphthalene. J Chem Phys 2009, 131:224518-1-15.
-
(2009)
J Chem Phys
, vol.131
, pp. 224518-224511
-
-
Reichardt, C.1
Vogt, R.A.2
Crespo-Hernández, C.E.3
-
6
-
-
0030582282
-
An investigation of the solvent dependence on the ultrafast intersystem crossing kinetics of xanthone
-
Cavaleri JJ, Prater K, Bowman RM. An investigation of the solvent dependence on the ultrafast intersystem crossing kinetics of xanthone. Chem Phys Lett 1996, 259:495-502.
-
(1996)
Chem Phys Lett
, vol.259
, pp. 495-502
-
-
Cavaleri, J.J.1
Prater, K.2
Bowman, R.M.3
-
7
-
-
10044229560
-
Ultrafast quenching of the xanthone triplet by energy transfer: new insights into the intersystem crossing kinetics
-
Satzger H, Schmidt B, Root C, Zinth W, Fierz B, Krieger F, Kiefhaber T, Gilch P. Ultrafast quenching of the xanthone triplet by energy transfer: new insights into the intersystem crossing kinetics. J Phys Chem A 2004, 108:10072-10079.
-
(2004)
J Phys Chem A
, vol.108
, pp. 10072-10079
-
-
Satzger, H.1
Schmidt, B.2
Root, C.3
Zinth, W.4
Fierz, B.5
Krieger, F.6
Kiefhaber, T.7
Gilch, P.8
-
8
-
-
78649690686
-
Competing ultrafast intersystem crossing and internal conversion in the "channel 3" region of benzene
-
Parker DNS.
-
Minns RS, Parker DNS. Penfold TJ, Worth GA, Fielding HH. Competing ultrafast intersystem crossing and internal conversion in the "channel 3" region of benzene. Phys Chem Chem Phys 2010, 12:15607-15615.
-
(2010)
Phys Chem Chem Phys
, vol.12
, pp. 15607-15615
-
-
Minns, R.S.1
Penfold, T.J.2
Worth, G.A.3
Fielding, H.H.4
-
11
-
-
11644292840
-
The photophysics, physical photochemistry, and related spectroscopy of thiocarbonyls
-
Maciejewski A, Steer RP. The photophysics, physical photochemistry, and related spectroscopy of thiocarbonyls. Chem Rev 1993, 93:67-98.
-
(1993)
Chem Rev
, vol.93
, pp. 67-98
-
-
Maciejewski, A.1
Steer, R.P.2
-
12
-
-
11244305667
-
Selectivity control in electron spin inversion processes: regio- and stereochemistry of Paterno-Büchi photocycloadditions as a powerful tool for mapping intersystem crossing processes
-
Griesbeck AG, Abe M, Bondock S. Selectivity control in electron spin inversion processes: regio- and stereochemistry of Paterno-Büchi photocycloadditions as a powerful tool for mapping intersystem crossing processes. Acc Chem Res 2004, 37:919-928.
-
(2004)
Acc Chem Res
, vol.37
, pp. 919-928
-
-
Griesbeck, A.G.1
Abe, M.2
Bondock, S.3
-
13
-
-
56349150950
-
Photoreactivity of furocoumarins and DNA in PUVA therapy: formation of psoralen-thymine adducts
-
Serrano-Perez JJ, Merchán M, Serrano-Andrés L. Photoreactivity of furocoumarins and DNA in PUVA therapy: formation of psoralen-thymine adducts, J Phys Chem B 2008, 112:14002-14010.
-
(2008)
J Phys Chem B
, vol.112
, pp. 14002-14010
-
-
Serrano-Perez, J.J.1
Merchán, M.2
Serrano-Andrés, L.3
-
14
-
-
35048851485
-
On the mechanism of intramolecular sensitization of photocleavage of the 2-(2-nitrophenyl)propoxycarbonyl (NPPOC) protecting group
-
Wöll D, Laimgruber S, Galetskaya M, Smirnova J, Pfleiderer W, Heinz B, Gilch P, Steiner UE. On the mechanism of intramolecular sensitization of photocleavage of the 2-(2-nitrophenyl)propoxycarbonyl (NPPOC) protecting group J Am Chem Soc 2007, 129:12148-12158.
-
(2007)
J Am Chem Soc
, vol.129
, pp. 12148-12158
-
-
Wöll, D.1
Laimgruber, S.2
Galetskaya, M.3
Smirnova, J.4
Pfleiderer, W.5
Heinz, B.6
Gilch, P.7
Steiner, U.E.8
-
15
-
-
2342652526
-
Ab initio quantum chemical investigation of the first steps of the photocycle of phototropin: a model study
-
Neiß C, Saalfrank P. Ab initio quantum chemical investigation of the first steps of the photocycle of phototropin: a model study. Photochem Photobiol 2003, 77:101-109.
-
(2003)
Photochem Photobiol
, vol.77
, pp. 101-109
-
-
Neiß, C.1
Saalfrank, P.2
-
16
-
-
71549114827
-
Influence of the LOV domain on low-lying excited states of flavin: a combined quantum-mechanics/molecular-mechanics investigation
-
Salzmann S, Silva-Junior MR, Thiel W, Marian CM. Influence of the LOV domain on low-lying excited states of flavin: a combined quantum-mechanics/molecular-mechanics investigation. J Phys Chem B 2009, 113:15610-15618.
-
(2009)
J Phys Chem B
, vol.113
, pp. 15610-15618
-
-
Salzmann, S.1
Silva-Junior, M.R.2
Thiel, W.3
Marian, C.M.4
-
17
-
-
34848879461
-
Intersystem crossing driven by vibronic spin-orbit coupling: a case study on psoralen
-
Tatchen J, Gilka N, Marian CM. Intersystem crossing driven by vibronic spin-orbit coupling: a case study on psoralen. Phys Chem Chem Phys 2007, 9:5209-5221.
-
(2007)
Phys Chem Chem Phys
, vol.9
, pp. 5209-5221
-
-
Tatchen, J.1
Gilka, N.2
Marian, C.M.3
-
18
-
-
66149116028
-
Singlet oxygen generation in PUVA therapy studied using electronic structure calculations
-
Serrano-Perez JJ, Olaso-Gonzales G, Merchán M, Serrano-Andrés L. Singlet oxygen generation in PUVA therapy studied using electronic structure calculations, Chem Phys 2009, 360:85-96.
-
(2009)
Chem Phys
, vol.360
, pp. 85-96
-
-
Serrano-Perez, J.J.1
Olaso-Gonzales, G.2
Merchán, M.3
Serrano-Andrés, L.4
-
19
-
-
77950263356
-
Diphenylhexatrienes as photoprotective agents for ultrasensitive fluorescence detection
-
Pfiffi D, Bier BA, Marian CM, Schaper K, Seidel CAM. Diphenylhexatrienes as photoprotective agents for ultrasensitive fluorescence detection. J Phys Chem A 2010, 114:4099-4108.
-
(2010)
J Phys Chem A
, vol.114
, pp. 4099-4108
-
-
Pfiffi, D.1
Bier, B.A.2
Marian, C.M.3
Schaper, K.4
Seidel, C.A.M.5
-
21
-
-
54349095702
-
Light-induced excited-state spin trapping in tetrazole-based spin crossover systems
-
Ordejón B, de Graaf C, Sousa C. Light-induced excited-state spin trapping in tetrazole-based spin crossover systems. J Am Chem Soc 2008, 130:13961-13968.
-
(2008)
J Am Chem Soc
, vol.130
, pp. 13961-13968
-
-
Ordejón, B.1
de Graaf, C.2
Sousa, C.3
-
22
-
-
69449104408
-
Light-induced excited spin state trapping: ab initio study of the physics at the molecular level
-
Suaud N, Bonnet M-L, Boilleau C, Labèguerie P, Guihéry N. Light-induced excited spin state trapping: ab initio study of the physics at the molecular level. J Am Chem Soc 2009, 131:715-722.
-
(2009)
J Am Chem Soc
, vol.131
, pp. 715-722
-
-
Suaud, N.1
Bonnet, M.-L.2
Boilleau, C.3
Labèguerie, P.4
Guihéry, N.5
-
23
-
-
77957583482
-
Ultrafast cascading theory and intersystem crossing in transition-metal complexes
-
Chang J, Fedro AJ, van Veenendaal M. Ultrafast cascading theory and intersystem crossing in transition-metal complexes. Phys Rev B 2010, 82:075124.
-
(2010)
Phys Rev B
, vol.82
, pp. 075124
-
-
Chang, J.1
Fedro, A.J.2
van Veenendaal, M.3
-
24
-
-
0035890412
-
Nearly 100% internal phosphorescence efficiency in an organic light-emitting device
-
Adachi C, Baldo MA, Thompson ME, Forrest SR. Nearly 100% internal phosphorescence efficiency in an organic light-emitting device. J Appl Phys 2001, 90:5048-5051.
-
(2001)
J Appl Phys
, vol.90
, pp. 5048-5051
-
-
Adachi, C.1
Baldo, M.A.2
Thompson, M.E.3
Forrest, S.R.4
-
25
-
-
67449131496
-
Theoretical study on phosphorescent materials for organic electro-luminescent devices
-
Koseki S, Asada T, Matsushita T. Theoretical study on phosphorescent materials for organic electro-luminescent devices. J Comput Theor Nanosci 2009, 6:1352-1360.
-
(2009)
J Comput Theor Nanosci
, vol.6
, pp. 1352-1360
-
-
Koseki, S.1
Asada, T.2
Matsushita, T.3
-
26
-
-
66149083087
-
White organic light emitting diodes with fluorescent tube efficiency
-
Reineke S, Lindner F, Schwartz G, Seidelr N, Walzer K, Lüssem B, Leo K, White organic light emitting diodes with fluorescent tube efficiency. Nature 2009, 459:234-238.
-
(2009)
Nature
, vol.459
, pp. 234-238
-
-
Reineke, S.1
Lindner, F.2
Schwartz, G.3
Seidelr, N.4
Walzer, K.5
Lüssem, B.6
Leo, K.7
-
27
-
-
26544456210
-
Structure of heavy atoms: three-body potentials
-
Mittleman MH. Structure of heavy atoms: three-body potentials. Phys Rev A 1971, 4:893-900.
-
(1971)
Phys Rev A
, vol.4
, pp. 893-900
-
-
Mittleman, M.H.1
-
28
-
-
0000836189
-
The effect of retardation on the interaction of two electrons
-
Breit G. The effect of retardation on the interaction of two electrons. Phys Rev 1929, 34:553-573.
-
(1929)
Phys Rev
, vol.34
, pp. 553-573
-
-
Breit, G.1
-
29
-
-
0001458902
-
IV. The triplets of helium
-
Gaunt A. IV. The triplets of helium. Phil Trans R Soc A 1929, 228:151-196.
-
(1929)
Phil Trans R Soc A
, vol.228
, pp. 151-196
-
-
Gaunt, A.1
-
32
-
-
36449000033
-
An exakt separation of the spin-free and spin-dependent terms of the Dirac-Coulomb-Breit hamiltonian
-
Dyall KG. An exakt separation of the spin-free and spin-dependent terms of the Dirac-Coulomb-Breit hamiltonian. J Chem Phys 1994, 100:2118-2127.
-
(1994)
J Chem Phys
, vol.100
, pp. 2118-2127
-
-
Dyall, K.G.1
-
33
-
-
0000952732
-
Improved Pauli Hamiltonian for local potential problems
-
Wood JH, Boring AM. Improved Pauli Hamiltonian for local potential problems. Phys Rev B 1978, 18:2701-2711.
-
(1978)
Phys Rev B
, vol.18
, pp. 2701-2711
-
-
Wood, J.H.1
Boring, A.M.2
-
34
-
-
36149017177
-
On the Dirac theory of spin 1/2 particles and its non-relativistic limit
-
Foldy LL, Wouthuysen SA. On the Dirac theory of spin 1/2 particles and its non-relativistic limit. Phys Rev 1950, 78:29-36.
-
(1950)
Phys Rev
, vol.78
, pp. 29-36
-
-
Foldy, L.L.1
Wouthuysen, S.A.2
-
35
-
-
36148931496
-
Quantum electrodynamical corrections to the fine structure of helium
-
Douglas M, Kroll NM. Quantum electrodynamical corrections to the fine structure of helium. Ann Phys (NY) 1974, 82:89-155.
-
(1974)
Ann Phys (NY)
, vol.82
, pp. 89-155
-
-
Douglas, M.1
Kroll, N.M.2
-
36
-
-
0001246904
-
Applicability of the no-pair equation with free-particle projection operators to atomic and molecular structure calculations
-
Hess BA. Applicability of the no-pair equation with free-particle projection operators to atomic and molecular structure calculations. Phys Rev A 1985, 32:756-763.
-
(1985)
Phys Rev A
, vol.32
, pp. 756-763
-
-
Hess, B.A.1
-
37
-
-
0000110072
-
Revision of the Douglas-Kroll transformation
-
Jansen G, Hess BA. Revision of the Douglas-Kroll transformation. Phys Rev A 1989, 39:6016-6017.
-
(1989)
Phys Rev A
, vol.39
, pp. 6016-6017
-
-
Jansen, G.1
Hess, B.A.2
-
38
-
-
34548498386
-
Non-iterative approach to the infinite-order two-component (IOTC) relativistic theory and the non-symmetric algebraic Riccati equation
-
Keḑziera D, Barysz M. Non-iterative approach to the infinite-order two-component (IOTC) relativistic theory and the non-symmetric algebraic Riccati equation. Chem Phys Lett 2007, 446:176-181.
-
(2007)
Chem Phys Lett
, vol.446
, pp. 176-181
-
-
Keḑziera, D.1
Barysz, M.2
-
39
-
-
0003140963
-
Ab initio calculation of spin-orbit effects in molecules including electron correlation
-
Ng C-Y, Yarkony DR, eds. Singapore: World Scientific
-
Hess BA, Marian CM, Peyerimhoff SD. Ab initio calculation of spin-orbit effects in molecules including electron correlation. In: Ng C-Y, Yarkony DR, eds. Advanced Series in Physical Chemistry-Vol. 2, Modern Structure Theory Part I. Singapore: World Scientific; 1995, 152-278.
-
(1995)
Advanced Series in Physical Chemistry-Vol. 2, Modern Structure Theory Part I
, pp. 152-278
-
-
Hess, B.A.1
Marian, C.M.2
Peyerimhoff, S.D.3
-
40
-
-
19944422170
-
Relativistic effects in chemistry
-
Lipkowitz K, Boyd D, eds., New York: VCH Publishers
-
Almlöf J, Gropen O. Relativistic effects in chemistry. In: Lipkowitz K, Boyd D, eds., Reviews in Computational Chemistry. Vol. 8. New York: VCH Publishers; 1996, 203-244.
-
(1996)
Reviews in Computational Chemistry. Vol. 8
, pp. 203-244
-
-
Almlöf, J.1
Gropen, O.2
-
41
-
-
0003130223
-
Relativistic effects in the calculation of electronic energies
-
Jensen P, Bunker PR, eds. Sussex: John Wiley & Sons
-
Hess BA, Marian CM. Relativistic effects in the calculation of electronic energies. In: Jensen P, Bunker PR, eds. Computational Molecular Spectroscopy. Sussex: John Wiley & Sons; 2000, 152-278.
-
(2000)
Computational Molecular Spectroscopy
, pp. 152-278
-
-
Hess, B.A.1
Marian, C.M.2
-
45
-
-
70350309631
-
Electronic structure calculations for molecules containing lanthanide atoms
-
Gscheidner KA Jr, Eyring L, eds. Amsterdam: Elsevier
-
Dolg M, Stoll H. Electronic structure calculations for molecules containing lanthanide atoms. In: Gscheidner KA Jr, Eyring L, eds. Handbook on the Physics and Chemistry of Rare Earths. Chapter 152, Vol. 22.Amsterdam: Elsevier; 1996, 607-729.
-
(1996)
Handbook on the Physics and Chemistry of Rare Earths. Chapter 152, Vol. 22
, pp. 607-729
-
-
Dolg, M.1
Stoll, H.2
-
46
-
-
33646034924
-
Relativistic energy-consistent ab initio pseudopotentials as tools for quantum chemical investigations of actinide systems
-
Cao X, Dolg M. Relativistic energy-consistent ab initio pseudopotentials as tools for quantum chemical investigations of actinide systems. Coord Chem Rev 2006, 250:900-910.
-
(2006)
Coord Chem Rev
, vol.250
, pp. 900-910
-
-
Cao, X.1
Dolg, M.2
-
47
-
-
0000808930
-
Low valencies and periodic trends in heavy element chemistry. A theoretical study of relativistic effects and electron correlation effects in group 13 and period 6 hydrides and halides
-
Schwerdtfeger P, Heath GA, Dolg M, Bennett MA. Low valencies and periodic trends in heavy element chemistry. A theoretical study of relativistic effects and electron correlation effects in group 13 and period 6 hydrides and halides. J Am Chem Soc 1992, 114:7518-7527.
-
(1992)
J Am Chem Soc
, vol.114
, pp. 7518-7527
-
-
Schwerdtfeger, P.1
Heath, G.A.2
Dolg, M.3
Bennett, M.A.4
-
48
-
-
26544478463
-
Relativistic electronic-structure calculations employing a two-component no-pair formalism with external-field projection operators
-
Heß BA. Relativistic electronic-structure calculations employing a two-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
-
49
-
-
0037122825
-
Electronic g-tensors obtained with the mean-field spin-orbit Hamiltonian
-
Vahtras O, Engström M, Schimmelpfennig B. Electronic g-tensors obtained with the mean-field spin-orbit Hamiltonian. Chem Phys Lett 2002, 351:424-430.
-
(2002)
Chem Phys Lett
, vol.351
, pp. 424-430
-
-
Vahtras, O.1
Engström, M.2
Schimmelpfennig, B.3
-
50
-
-
65449129699
-
Calculating EPR g-matrices for triplet state molecules from spin-orbit multireference configuration interaction wavefunctions
-
Tatchen J, Kleinschmidt M, Marian CM. Calculating EPR g-matrices for triplet state molecules from spin-orbit multireference configuration interaction wavefunctions. J Chem Phys 2009, 130:154106.
-
(2009)
J Chem Phys
, vol.130
, pp. 154106
-
-
Tatchen, J.1
Kleinschmidt, M.2
Marian, C.M.3
-
51
-
-
0030605478
-
A mean-field spin-orbit method applicable to correlated wavefunctions
-
Hess BA, Marian CM, Wahlgren U, Gropen O. A mean-field spin-orbit method applicable to correlated wavefunctions. Chem Phys Lett 1996, 251:365-371.
-
(1996)
Chem Phys Lett
, vol.251
, pp. 365-371
-
-
Hess, B.A.1
Marian, C.M.2
Wahlgren, U.3
Gropen, O.4
-
54
-
-
0034634787
-
Spin-orbit matrix elements for internally contracted multireference configuration interaction wavefunctions
-
Berning A, Werner H-J, Schweizer M, Knowles PJ, Palmieri P. Spin-orbit matrix elements for internally contracted multireference configuration interaction wavefunctions. Mol Phys 2000, 98:823-1833.
-
(2000)
Mol Phys
, vol.98
, pp. 823-1833
-
-
Berning, A.1
Werner, H.-J.2
Schweizer, M.3
Knowles, P.J.4
Palmieri, P.5
-
55
-
-
0001299599
-
A study of the relative importance of one and two-electron contributions to spin-orbit coupling
-
Fedorov DG, Gordon MS. A study of the relative importance of one and two-electron contributions to spin-orbit coupling. J Chem Phys 2000, 112:5611-5623.
-
(2000)
J Chem Phys
, vol.112
, pp. 5611-5623
-
-
Fedorov, D.G.1
Gordon, M.S.2
-
57
-
-
22944473686
-
Efficient and accurate approximations to the molecular spin-orbit coupling operator and their use in molecular g-tensor calculations
-
Neese F. Efficient and accurate approximations to the molecular spin-orbit coupling operator and their use in molecular g-tensor calculations. J Chem Phys 2005, 122:034107.
-
(2005)
J Chem Phys
, vol.122
, pp. 034107
-
-
Neese, F.1
-
58
-
-
0001124388
-
Calculation of nmr shielding tensors based on density functional theory and a scalar relativistic Pauli-type Hamiltonian. the application to transition metal complexes
-
Schreckenbach G, Ziegler T. Calculation of nmr shielding tensors based on density functional theory and a scalar relativistic Pauli-type Hamiltonian. the application to transition metal complexes. Int J Quantum Chem 1997, 61:899-918.
-
(1997)
Int J Quantum Chem
, vol.61
, pp. 899-918
-
-
Schreckenbach, G.1
Ziegler, T.2
-
59
-
-
0000402769
-
Theory of spin-orbit coupling in atoms. I. Derivation of the spin-orbit coupling constant
-
Blume M, Watson RE. Theory of spin-orbit coupling in atoms. I. Derivation of the spin-orbit coupling constant. Proc R Soc A 1962, 270:127-143.
-
(1962)
Proc R Soc A
, vol.270
, pp. 127-143
-
-
Blume, M.1
Watson, R.E.2
-
60
-
-
0001203632
-
Theory of spin-orbit coupling in atoms. II. Comparison of theory with experiment
-
Blume M, Watson RE. Theory of spin-orbit coupling in atoms. II. Comparison of theory with experiment. Proc R Soc A 1963, 271:565-578.
-
(1963)
Proc R Soc A
, vol.271
, pp. 565-578
-
-
Blume, M.1
Watson, R.E.2
-
61
-
-
36749118229
-
1D with Ar, Kr, and Xe
-
1D with Ar, Kr, and Xe. J Chem Phys 1979, 71:2955-2965.
-
(1979)
J Chem Phys
, vol.71
, pp. 2955-2965
-
-
Cohen, J.S.1
Wadt, W.R.2
Hay, P.J.3
-
62
-
-
84987059680
-
Simple non-empirical calulations of the zero-field splitting in transition metal systems: I. The Ni(II)-water complexes
-
Ribbing C, Odelius M, Laaksonen A, Kowalewski J, Roos B. Simple non-empirical calulations of the zero-field splitting in transition metal systems: I. The Ni(II)-water complexes. Int J Quantum Chem Symp 1990, 24:295-309.
-
(1990)
Int J Quantum Chem Symp
, vol.24
, pp. 295-309
-
-
Ribbing, C.1
Odelius, M.2
Laaksonen, A.3
Kowalewski, J.4
Roos, B.5
-
64
-
-
0001298982
-
MCSCF/6-31G(d,p) calculations of one-electron spin-orbit coupling constants in diatomic molecules
-
Koseki S, Schmidt MW, Gordon MS. MCSCF/6-31G(d, p) calculations of one-electron spin-orbit coupling constants in diatomic molecules. J Phys Chem 1992, 96:10768-10772.
-
(1992)
J Phys Chem
, vol.96
, pp. 10768-10772
-
-
Koseki, S.1
Schmidt, M.W.2
Gordon, M.S.3
-
65
-
-
64549102069
-
One-electron spin-orbit contribution by effective nuclear charges
-
Chiodo SG, Russo N. One-electron spin-orbit contribution by effective nuclear charges. J Comp Chem 2008, 30:832-839.
-
(2008)
J Comp Chem
, vol.30
, pp. 832-839
-
-
Chiodo, S.G.1
Russo, N.2
-
66
-
-
0001294933
-
An approximate method for treating spin-orbit effects in platinum
-
Heinemann C, Koch W, Schwarz H. An approximate method for treating spin-orbit effects in platinum. Chem Phys Lett 1995, 245:509-518.
-
(1995)
Chem Phys Lett
, vol.245
, pp. 509-518
-
-
Heinemann, C.1
Koch, W.2
Schwarz, H.3
-
67
-
-
0001359493
-
Ab initio molecular calculations including spin-orbit coupling. I. Method and atomic tests
-
Teichteil CH, Pélissier M, Spiegelmann F. Ab initio molecular calculations including spin-orbit coupling. I. Method and atomic tests. Chem Phys 1983, 81:273-282.
-
(1983)
Chem Phys
, vol.81
, pp. 273-282
-
-
Teichteil, C.H.1
Pélissier, M.2
Spiegelmann, F.3
-
68
-
-
11744263464
-
Spin-orbit coupling and other relativistic effects in atoms and molecules
-
Ermler WC, Ross RB, Christiansen PA. Spin-orbit coupling and other relativistic effects in atoms and molecules. Adv Quantum Chem 1988, 19:139-182.
-
(1988)
Adv Quantum Chem
, vol.19
, pp. 139-182
-
-
Ermler, W.C.1
Ross, R.B.2
Christiansen, P.A.3
-
69
-
-
33845279001
-
Electronic-structure methods for heavy-atom molecules
-
Pitzer RM, Winter NW. Electronic-structure methods for heavy-atom molecules. J Chem Phys 1988, 92:3061-3063.
-
(1988)
J Chem Phys
, vol.92
, pp. 3061-3063
-
-
Pitzer, R.M.1
Winter, N.W.2
-
70
-
-
0036605706
-
Relativistic energy-consistent pseudopotentials: recent developments
-
Stoll H, Metz B, Dolg M. Relativistic energy-consistent pseudopotentials: recent developments. J Comp Chem 2002, 23:767-778.
-
(2002)
J Comp Chem
, vol.23
, pp. 767-778
-
-
Stoll, H.1
Metz, B.2
Dolg, M.3
-
71
-
-
84865732662
-
Ab initio pseudopotentials for Hg to Rn I. Parameter sets and atomic calculations
-
Küchle W, Dolg M, Stoll H, Preuss H. Ab initio pseudopotentials for Hg to Rn I. Parameter sets and atomic calculations. Mol Phys 1991, 74:1245-1263.
-
(1991)
Mol Phys
, vol.74
, pp. 1245-1263
-
-
Küchle, W.1
Dolg, M.2
Stoll, H.3
Preuss, H.4
-
72
-
-
0002818891
-
The ab initio model potential method: a common strategy for effective core potential and embedded cluster calculations
-
Leszcynski J, ed. Singapore: Wold Scientific
-
Seijo L, Barandiarán Z. The ab initio model potential method: a common strategy for effective core potential and embedded cluster calculations. In: Leszcynski J, ed. Computational Chemistry: Reviews of Current Trends. Singapore: Wold Scientific; 2000.
-
(2000)
Computational Chemistry: Reviews of Current Trends
-
-
Seijo, L.1
Barandiarán, Z.2
-
73
-
-
0005720431
-
Relativistic ab initio model potential calculations including spin-orbit effects through the Wood-Boring Hamiltonian
-
Seijo L. Relativistic ab initio model potential calculations including spin-orbit effects through the Wood-Boring Hamiltonian. J Chem Phys 1995, 102:8078-8088.
-
(1995)
J Chem Phys
, vol.102
, pp. 8078-8088
-
-
Seijo, L.1
-
74
-
-
0030605453
-
A new mean-field and ECP-based spin-orbit approach. Applications to Pt and PtH
-
Marian CM, Wahlgren U. A new mean-field and ECP-based spin-orbit approach. Applications to Pt and PtH. Chem Phys Lett 1996, 251:357-364.
-
(1996)
Chem Phys Lett
, vol.251
, pp. 357-364
-
-
Marian, C.M.1
Wahlgren, U.2
-
75
-
-
0032502433
-
On the combination of ECP-based CI calculations with all-electron spin-orbit mean-field integrals
-
Schimmelpfennig B, Maron L, Wahlgren U, Teichteil C, Fagerli H, Gropen O. On the combination of ECP-based CI calculations with all-electron spin-orbit mean-field integrals. Chem Phys Lett 1998, 286:267-271.
-
(1998)
Chem Phys Lett
, vol.286
, pp. 267-271
-
-
Schimmelpfennig, B.1
Maron, L.2
Wahlgren, U.3
Teichteil, C.4
Fagerli, H.5
Gropen, O.6
-
77
-
-
0043212877
-
Spin-forbidden chemistry within the Breit-Pauli approximation
-
Yarkony DR. Spin-forbidden chemistry within the Breit-Pauli approximation. Int Rev Phys Chem 1992, 11:195-242.
-
(1992)
Int Rev Phys Chem
, vol.11
, pp. 195-242
-
-
Yarkony, D.R.1
-
78
-
-
0002114221
-
Response theory and calculations of spin-orbit coupling phenomena in molecules
-
Ågren H, Vahtras O, Minaev B. Response theory and calculations of spin-orbit coupling phenomena in molecules. Adv Quantum Chem 1996, 27:71-162.
-
(1996)
Adv Quantum Chem
, vol.27
, pp. 71-162
-
-
Ågren, H.1
Vahtras, O.2
Minaev, B.3
-
80
-
-
0035936304
-
Prediction of electron paramagnetic resonance g values using coupled perturbed Hartree-Fock and Kohn-Sham theory
-
Neese F. Prediction of electron paramagnetic resonance g values using coupled perturbed Hartree-Fock and Kohn-Sham theory. J Chem Phys 115, 11080 2001.
-
(2001)
J Chem Phys
, vol.115
, pp. 11080
-
-
Neese, F.1
-
81
-
-
0031485110
-
A determinantal approach to spin-orbit configuration interaction
-
Sjøvoll M, Gropen O, Olsen J, A determinantal approach to spin-orbit configuration interaction. Theor Chem Acc 1997, 97:301-312.
-
(1997)
Theor Chem Acc
, vol.97
, pp. 301-312
-
-
Sjøvoll, M.1
Gropen, O.2
Olsen, J.3
-
82
-
-
0000195926
-
Spin-orbit configuration interaction using the graphical unitary group approach and relativistic core potential and spin-orbit operators
-
Yabushita S, Zhang Z, Pitzer RM. Spin-orbit configuration interaction using the graphical unitary group approach and relativistic core potential and spin-orbit operators. J Phys Chem A 1999, 103:5791-5800.
-
(1999)
J Phys Chem A
, vol.103
, pp. 5791-5800
-
-
Yabushita, S.1
Zhang, Z.2
Pitzer, R.M.3
-
83
-
-
34547554807
-
Spock.CI: a multireference spin-orbit configuration interaction method for large molecules
-
Kleinschmidt M, Tatchen J, Marian CM. Spock.CI: a multireference spin-orbit configuration interaction method for large molecules. J Chem Phys 2006, 124:124101.
-
(2006)
J Chem Phys
, pp. 124-124101
-
-
Kleinschmidt, M.1
Tatchen, J.2
Marian, C.M.3
-
84
-
-
0000187705
-
Molecular fine structure
-
Schaefer HF III, ed. New York: 1977, Plenum
-
Langhoff SR, Kern CW. Molecular fine structure. In: Schaefer HF III, ed. Modern Theoretical Chemistry. New York: Plenum; 1977, 381-437.
-
Modern Theoretical Chemistry
, pp. 381-437
-
-
Langhoff, S.R.1
Kern, C.W.2
-
86
-
-
0034228103
-
A two-step uncontracted determinantal effective Hamiltonian-based SO-CI method
-
Vallet V, Maron L, Teichteil C, Flament J-P. A two-step uncontracted determinantal effective Hamiltonian-based SO-CI method. J Chem Phys 2000, 113:1391-1402.
-
(2000)
J Chem Phys
, vol.113
, pp. 1391-1402
-
-
Vallet, V.1
Maron, L.2
Teichteil, C.3
Flament, J.-P.4
-
87
-
-
0036605176
-
Spin-orbit coupling of DFT/MRCI wavefunctions: method, test calculations, and application to thiophene
-
Kleinschmidt M, Tatchen J, Marian CM. Spin-orbit coupling of DFT/MRCI wavefunctions: method, test calculations, and application to thiophene. J Comput Chem 2002, 23:824-833.
-
(2002)
J Comput Chem
, vol.23
, pp. 824-833
-
-
Kleinschmidt, M.1
Tatchen, J.2
Marian, C.M.3
-
88
-
-
0037052580
-
The restricted active space RAS state interaction approach with spin-orbit coupling
-
Malmqvist P-Å, Roos BO, Schimmelpfennig B. The restricted active space RAS state interaction approach with spin-orbit coupling. Chem Phys Lett 2002, 357:230-240.
-
(2002)
Chem Phys Lett
, vol.357
, pp. 230-240
-
-
Malmqvist, P.-A.1
Roos, B.O.2
Schimmelpfennig, B.3
-
89
-
-
41549152017
-
Determination of spin-orbit coupling contributions in the framework of density functional theory
-
Chiodo SG, Russo N. Determination of spin-orbit coupling contributions in the framework of density functional theory. J Comput Chem 2007, 29:912-920.
-
(2007)
J Comput Chem
, vol.29
, pp. 912-920
-
-
Chiodo, S.G.1
Russo, N.2
-
90
-
-
77950296045
-
DFT spin-orbit coupling between singlet and triplet excited states: a case of psoralen compounds
-
Chiodo SG, Russo N. DFT spin-orbit coupling between singlet and triplet excited states: a case of psoralen compounds. Chem Phys Lett 2010, 490:90-96.
-
(2010)
Chem Phys Lett
, vol.490
, pp. 90-96
-
-
Chiodo, S.G.1
Russo, N.2
-
91
-
-
0000400671
-
Ab initio spin-free-state-shifted spin-orbit configuration interaction calculations on singly ionized iridium
-
Rakowitz F, Casarrubios M, Seijo L, Marian CM. Ab initio spin-free-state-shifted spin-orbit configuration interaction calculations on singly ionized iridium. J Chem Phys 1998, 108:7980-7987.
-
(1998)
J Chem Phys
, vol.108
, pp. 7980-7987
-
-
Rakowitz, F.1
Casarrubios, M.2
Seijo, L.3
Marian, C.M.4
-
92
-
-
0000934611
-
Efficient generation of configuration interaction matrix elements
-
Wetmore RW, Segal GA. Efficient generation of configuration interaction matrix elements. Chem Phys Lett 1975, 36:478-483.
-
(1975)
Chem Phys Lett
, vol.36
, pp. 478-483
-
-
Wetmore, R.W.1
Segal, G.A.2
-
93
-
-
0343009305
-
Efficient methods for configuration interaction calculations
-
Segal GA, Wetmore RW, Wolf K. Efficient methods for configuration interaction calculations. Chem Phys 1978, 30:269-297.
-
(1978)
Chem Phys
, vol.30
, pp. 269-297
-
-
Segal, G.A.1
Wetmore, R.W.2
Wolf, K.3
-
94
-
-
14544308807
-
Efficient generation of matrix elements of one-electron spin-orbit operators
-
Kleinschmidt M, Marian CM. Efficient generation of matrix elements of one-electron spin-orbit operators. Chem Phys 2005, 311:71-79.
-
(2005)
Chem Phys
, vol.311
, pp. 71-79
-
-
Kleinschmidt, M.1
Marian, C.M.2
-
95
-
-
49149113957
-
Electron spin-spin coupling from multi-reference configuration interaction wave functions
-
Gilka N, Taylor PR, Marian CM. Electron spin-spin coupling from multi-reference configuration interaction wave functions. J Chem Phys 2008, 129:044102.
-
(2008)
J Chem Phys
, vol.129
, pp. 044102
-
-
Gilka, N.1
Taylor, P.R.2
Marian, C.M.3
-
96
-
-
0042270786
-
Implementation of the table CI method: matrix-elements between configurations with the same number of open-shells
-
Buenker RJ, Phillips RA. Implementation of the table CI method: matrix-elements between configurations with the same number of open-shells. J Molec Struct(Theochem) 1985, 123:291-300.
-
(1985)
J Molec Struct(Theochem)
, vol.123
, pp. 291-300
-
-
Buenker, R.J.1
Phillips, R.A.2
-
97
-
-
0001428922
-
The symbolic matrix method for determining elements of matrix operators
-
Liu B, Yoshimine M. The symbolic matrix method for determining elements of matrix operators. J Chem Phys 1981, 74:612.
-
(1981)
J Chem Phys
, vol.74
, pp. 612
-
-
Liu, B.1
Yoshimine, M.2
-
99
-
-
36549090604
-
On the use of the Breit-Pauli approximation for evaluating line strengths for spin-forbidden transitions. II. The symbolic matrix element method
-
Yarkony DR. On the use of the Breit-Pauli approximation for evaluating line strengths for spin-forbidden transitions. II. The symbolic matrix element method. J Chem Phys 1986, 84:2075-2078.
-
(1986)
J Chem Phys
, vol.84
, pp. 2075-2078
-
-
Yarkony, D.R.1
-
100
-
-
0013020559
-
Symmetric group approach to relativistic CI. 3. Matrix elements for spin-dependent operators
-
Flocke N, Barysz M, Karowski J, Diercksen GHF. Symmetric group approach to relativistic CI. 3. Matrix elements for spin-dependent operators. Int J Quantum Chem 1997, 61:21-34.
-
(1997)
Int J Quantum Chem
, vol.61
, pp. 21-34
-
-
Flocke, N.1
Barysz, M.2
Karowski, J.3
Diercksen, G.H.F.4
-
101
-
-
0001289031
-
Symmetric group approach to relativistic CI. 4. Representations of one-electron spin operators and their products in a symmetric group-adapted basis of N-electron spin functions
-
Flocke N. Symmetric group approach to relativistic CI. 4. Representations of one-electron spin operators and their products in a symmetric group-adapted basis of N-electron spin functions. Int J Quantum Chem 1997, 61:747-757.
-
(1997)
Int J Quantum Chem
, vol.61
, pp. 747-757
-
-
Flocke, N.1
-
102
-
-
3342997017
-
On the evaluation of spin-orbit coupling matrix elements in a spin-adapted basis
-
Jansen TLC, Rettrup S, Sarma CR, Snijders JG, Palmieri P. On the evaluation of spin-orbit coupling matrix elements in a spin-adapted basis. Int J Quantum Chem 1999, 73:23-27.
-
(1999)
Int J Quantum Chem
, vol.73
, pp. 23-27
-
-
Jansen, T.L.C.1
Rettrup, S.2
Sarma, C.R.3
Snijders, J.G.4
Palmieri, P.5
-
103
-
-
36849117004
-
Spinorbit coupling and the radiationless processes in nitrogen heterocyclics
-
El-Sayed MA. Spinorbit coupling and the radiationless processes in nitrogen heterocyclics. J Chem Phys 1963, 38:2834.
-
(1963)
J Chem Phys
, vol.38
, pp. 2834
-
-
El-Sayed, M.A.1
-
104
-
-
0035763054
-
Spin-orbit coupling in molecules
-
Lipkowitz K, Boyd D, eds. Weinheim: Wiley-VCH
-
Marian C. Spin-orbit coupling in molecules. In: Lipkowitz K, Boyd D, eds. Reviews In Computational Chemistry. Vol. 17. Weinheim: Wiley-VCH; 2001, 99-204.
-
(2001)
Reviews In Computational Chemistry. Vol. 17
, pp. 99-204
-
-
Marian, C.1
-
105
-
-
34447635879
-
Intersystem crossing at singlet conical intersections
-
Cogan S, Haas Y, Zilberg S. Intersystem crossing at singlet conical intersections. J Photochem Photobiol A 2007, 190:200-206.
-
(2007)
J Photochem Photobiol A
, vol.190
, pp. 200-206
-
-
Cogan, S.1
Haas, Y.2
Zilberg, S.3
-
106
-
-
79960788596
-
The effect of molecular distortions on spin-orbit coupling in simple hydrocarbons
-
Penfold TJ, Worth GA. The effect of molecular distortions on spin-orbit coupling in simple hydrocarbons. Chem Phys 2010, 375:58-66.
-
(2010)
Chem Phys
, vol.375
, pp. 58-66
-
-
Penfold, T.J.1
Worth, G.A.2
-
107
-
-
84946352113
-
Energy gap law for radiationless transitions in large molecules
-
Englman R, Jortner J. Energy gap law for radiationless transitions in large molecules. Mol Phys 1970, 18:145-164.
-
(1970)
Mol Phys
, vol.18
, pp. 145-164
-
-
Englman, R.1
Jortner, J.2
-
108
-
-
36849103714
-
Multiphonon processes in the nonradiative decay of large molecules
-
Freed KF, Jortner J. Multiphonon processes in the nonradiative decay of large molecules. J Chem Phys 1970, 52:6272-6291.
-
(1970)
J Chem Phys
, vol.52
, pp. 6272-6291
-
-
Freed, K.F.1
Jortner, J.2
-
109
-
-
2542566495
-
Nonadiabatic processes involving quantumlike and classicallike coordinates with applications to nonadiabatic electron transfers
-
Marcus RA. Nonadiabatic processes involving quantumlike and classicallike coordinates with applications to nonadiabatic electron transfers. J Chem Phys 1984, 81:4494-4500.
-
(1984)
J Chem Phys
, vol.81
, pp. 4494-4500
-
-
Marcus, R.A.1
-
110
-
-
70350749753
-
Intersystem crossing and characterization of dark states in the pyrimidine nucleobases uracil, thymine, and 1-methylthymine
-
Etinski M, Fleig T, Marian CM. Intersystem crossing and characterization of dark states in the pyrimidine nucleobases uracil, thymine, and 1-methylthymine. J Phys Chem A 2009, 113:11809-11816.
-
(2009)
J Phys Chem A
, vol.113
, pp. 11809-11816
-
-
Etinski, M.1
Fleig, T.2
Marian, C.M.3
-
111
-
-
78649719510
-
Overruling the energy gap law: fast triplet formation in 6-azauracil
-
Etinski M, Marian CM. Overruling the energy gap law: fast triplet formation in 6-azauracil. Phys Chem Chem Phys 2010, 12:15665-15671.
-
(2010)
Phys Chem Chem Phys
, vol.12
, pp. 15665-15671
-
-
Etinski, M.1
Marian, C.M.2
-
112
-
-
0242400705
-
Über strahlungslose Quantensprünge
-
Wentzel G. Über strahlungslose Quantensprünge. Z Phys 1927, 43:524-530.
-
(1927)
Z Phys
, vol.43
, pp. 524-530
-
-
Wentzel, G.1
-
113
-
-
2542514346
-
Perturbations in molecules and the theory of predissociation and diffuse spectra. II
-
Rice OK. Perturbations in molecules and the theory of predissociation and diffuse spectra. II. Phys Rev 1930, 35:1551-1558.
-
(1930)
Phys Rev
, vol.35
, pp. 1551-1558
-
-
Rice, O.K.1
-
114
-
-
34250914718
-
Berechnung der naürlichen Linienbreite auf Grund der Diracschen Lichttheorie
-
Weisskopf VF, Wigner EP. Berechnung der naürlichen Linienbreite auf Grund der Diracschen Lichttheorie. Z Phys 1930, 63:54-73.
-
(1930)
Z Phys
, vol.63
, pp. 54-73
-
-
Weisskopf, V.F.1
Wigner, E.P.2
-
115
-
-
0002364936
-
Über die natürliche Linienbreite in der Strahlung des harmonischen Oszillators
-
Weisskopf VF, Wigner EP. Über die natürliche Linienbreite in der Strahlung des harmonischen Oszillators. Z Phys 1930, 65:18-29.
-
(1930)
Z Phys
, vol.65
, pp. 18-29
-
-
Weisskopf, V.F.1
Wigner, E.P.2
-
116
-
-
1542463487
-
-
Bear M, Billing GD, eds. The Role of Degenerate States in Chemistry: A Special Volume of Advances in Chemical Physics. New York: John Wiley & Sons, Inc.
-
Matsika S, Yarkony DR. Conical intersections and the spin-orbit interaction. In: Bear M, Billing GD, eds. The Role of Degenerate States in Chemistry: A Special Volume of Advances in Chemical Physics, Vol. 124. New York: John Wiley & Sons, Inc.; 2002, 557-581.
-
(2002)
Conical intersections and the spin-orbit interaction
, vol.124
, pp. 557-581
-
-
Matsika, S.1
Yarkony, D.R.2
-
117
-
-
0042543513
-
Spin-orbit coupling in aromatic hydrocarbons. Analysis of nonradiative transitions between singlet and triplet states in benzene and naphthalene
-
Henry BR, Siebrand W. Spin-orbit coupling in aromatic hydrocarbons. Analysis of nonradiative transitions between singlet and triplet states in benzene and naphthalene. J Chem Phys 1971, 54:1072-1085.
-
(1971)
J Chem Phys
, vol.54
, pp. 1072-1085
-
-
Henry, B.R.1
Siebrand, W.2
-
118
-
-
0242324951
-
Radiationless decay of vibronically coupled electronic states. III. Strong coupling and its effect on triplet decay in aromatic hydrocarbons
-
Siebrand W, Zgierski MZ. Radiationless decay of vibronically coupled electronic states. III. Strong coupling and its effect on triplet decay in aromatic hydrocarbons. J Chem Phys 1981, 75:1230-1238.
-
(1981)
J Chem Phys
, vol.75
, pp. 1230-1238
-
-
Siebrand, W.1
Zgierski, M.Z.2
-
119
-
-
0042902667
-
Intramolecular nonradiative transitions in the "NonCondon" scheme
-
Nitzan A, Jortner J. Intramolecular nonradiative transitions in the "NonCondon" scheme. J Chem Phys 1972, 56:3360-3373.
-
(1972)
J Chem Phys
, vol.56
, pp. 3360-3373
-
-
Nitzan, A.1
Jortner, J.2
-
120
-
-
0001024508
-
The importance of the electron spectrum in multi atomic molecules concerning the Frank-Condon principle
-
Duschinsky F. The importance of the electron spectrum in multi atomic molecules concerning the Frank-Condon principle. Acta Physicochim 1937, 7:551-566.
-
(1937)
Acta Physicochim
, vol.7
, pp. 551-566
-
-
Duschinsky, F.1
-
121
-
-
20644441328
-
Efficient calculation of Franck-Condon factors and vibronic couplings in polyatomics
-
Toniolo A, Persico M. Efficient calculation of Franck-Condon factors and vibronic couplings in polyatomics. J Comput Chem 2001, 22:968-975.
-
(2001)
J Comput Chem
, vol.22
, pp. 968-975
-
-
Toniolo, A.1
Persico, M.2
-
122
-
-
0000696396
-
Calculation of the vibronic fine structure in electronic spectra at higher temperature. 1. Benzene and pyrazine
-
Berger R, Fischer C, Klessinger M. Calculation of the vibronic fine structure in electronic spectra at higher temperature. 1. Benzene and pyrazine. J Phys Chem A 1998, 102:7157-7167.
-
(1998)
J Phys Chem A
, vol.102
, pp. 7157-7167
-
-
Berger, R.1
Fischer, C.2
Klessinger, M.3
-
123
-
-
0035933974
-
A theoretical study of spectroscopy and predissociation dynamics in nitrosoalkanes
-
Toniolo A, Persico M. A theoretical study of spectroscopy and predissociation dynamics in nitrosoalkanes. J Chem Phys 2001, 115:1817-1827.
-
(2001)
J Chem Phys
, vol.115
, pp. 1817-1827
-
-
Toniolo, A.1
Persico, M.2
-
124
-
-
22644443140
-
An efficient approach for the calculation of Franck-Condon integrals of large molecules
-
Dierksen M, Grimme S. An efficient approach for the calculation of Franck-Condon integrals of large molecules. J Chem Phys 2005, 122.
-
(2005)
J Chem Phys
, vol.122
-
-
Dierksen, M.1
Grimme, S.2
-
125
-
-
37549037502
-
Vibronic transitions in large molecular systems: rigorous prescreening conditions for Franck-Condon factors
-
23.
-
Jankowiak HC, Stuber JL, Berger R. Vibronic transitions in large molecular systems: rigorous prescreening conditions for Franck-Condon factors. J Chem Phys 2007, 127:234101-234101-23.
-
(2007)
J Chem Phys
, vol.127
, pp. 234101-234101
-
-
Jankowiak, H.C.1
Stuber, J.L.2
Berger, R.3
-
126
-
-
38949158776
-
Singlet and triplet excited states and intersystem crossing in free-base porphyrin: TDDFT and DFT/MRCI study
-
Perun S, Tatchen J, Marian CM. Singlet and triplet excited states and intersystem crossing in free-base porphyrin: TDDFT and DFT/MRCI study. Chem Phys Chem 2008, 9:282-292.
-
(2008)
Chem Phys Chem
, vol.9
, pp. 282-292
-
-
Perun, S.1
Tatchen, J.2
Marian, C.M.3
-
127
-
-
44649137509
-
The photophysics of flavins: what makes the difference between gas phase and aqueous solution
-
Salzmann S, Tatchen J, Marian CM. The photophysics of flavins: what makes the difference between gas phase and aqueous solution? J Photochem Photobiol A 2008, 198:221-231.
-
(2008)
J Photochem Photobiol A
, vol.198
, pp. 221-231
-
-
Salzmann, S.1
Tatchen, J.2
Marian, C.M.3
-
128
-
-
70349201150
-
Photophysical properties of structurally and electronically modified flavin derivatives determined by spectroscopy and theoretical calculations
-
Salzmann S, Martinez-Junza V, Zorn B, Braslavsky SE, Mansurova M, Marian CM, Gärtner W. Photophysical properties of structurally and electronically modified flavin derivatives determined by spectroscopy and theoretical calculations. J Phys Chem A 2009, 113:9365-9375.
-
(2009)
J Phys Chem A
, vol.113
, pp. 9365-9375
-
-
Salzmann, S.1
Martinez-Junza, V.2
Zorn, B.3
Braslavsky, S.E.4
Mansurova, M.5
Marian, C.M.6
Gärtner, W.7
-
129
-
-
62849116642
-
Spin-forbidden transitions in flavone
-
Marian CM. Spin-forbidden transitions in flavone. Spectrochim Acta A 2009, 73:1-5.
-
(2009)
Spectrochim Acta A
, vol.73
, pp. 1-5
-
-
Marian, C.M.1
-
130
-
-
61649098855
-
Photophysics of phenalenone: quantum-mechanical investigation of singlet-triplet intersytem crossing
-
Daza MC, Doerr M, Salzmann S, Marian CM, Thiel W. Photophysics of phenalenone: quantum-mechanical investigation of singlet-triplet intersytem crossing. Phys Chem Chem Phys 2009, 11:1688-1696.
-
(2009)
Phys Chem Chem Phys
, vol.11
, pp. 1688-1696
-
-
Daza, M.C.1
Doerr, M.2
Salzmann, S.3
Marian, C.M.4
Thiel, W.5
-
132
-
-
10244229148
-
Charge-transfer and energy-transfer processes in π-conjugated oligomers and polymers: a molecular picture
-
Brédas J-L, Beljonne D, Coropceanu V, Cornil J. Charge-transfer and energy-transfer processes in π-conjugated oligomers and polymers: a molecular picture, Chem Rev 2004, 104:4971-5003.
-
(2004)
Chem Rev
, vol.104
, pp. 4971-5003
-
-
Brédas, J.-L.1
Beljonne, D.2
Coropceanu, V.3
Cornil, J.4
-
133
-
-
35748945446
-
Intersystem crossing processes in nonplanar aromatic heterocyclic molecules
-
Schmidt K, Brovelli S, Coropceanu V, Beljonne D, Cornil J, Bazzini C, Caronna T, Tubino R, Meinardi F, Shuai Z, et al. Intersystem crossing processes in nonplanar aromatic heterocyclic molecules. J Phys Chem A 2007, 111:10490-10499.
-
(2007)
J Phys Chem A
, vol.111
, pp. 10490-10499
-
-
Schmidt, K.1
Brovelli, S.2
Coropceanu, V.3
Beljonne, D.4
Cornil, J.5
Bazzini, C.6
Caronna, T.7
Tubino, R.8
Meinardi, F.9
Shuai, Z.10
-
134
-
-
84943472356
-
Ueber die Entwicklung einer Function von beliebig vielen Variablen nach Laplaceschen Functionen höherer Ordnung
-
Mehler FG. Ueber die Entwicklung einer Function von beliebig vielen Variablen nach Laplaceschen Functionen höherer Ordnung. J Reine Angew Math 1866, 66:161-174.
-
(1866)
J Reine Angew Math
, vol.66
, pp. 161-174
-
-
Mehler, F.G.1
-
135
-
-
0001526202
-
Interaction of normal modes with electron traps
-
Markham JJ. Interaction of normal modes with electron traps. Rev Mod Phys 1959, 31:956-989.
-
(1959)
Rev Mod Phys
, vol.31
, pp. 956-989
-
-
Markham, J.J.1
-
136
-
-
79955427934
-
Time-dependent approaches for the calculation of intersystem crossing rates
-
Etinski M, Tatchen J, Marian CM. Time-dependent approaches for the calculation of intersystem crossing rates. J Chem Phys 2011, 134:154105.
-
(2011)
J Chem Phys
, vol.134
, pp. 154105
-
-
Etinski, M.1
Tatchen, J.2
Marian, C.M.3
-
137
-
-
0001186179
-
Ab initio calculations of radiationless transitions between excited and ground singlet electronic states of ethylene
-
Hayashi M, Mebel AM, Liang KK, Lin SH. Ab initio calculations of radiationless transitions between excited and ground singlet electronic states of ethylene. J Chem Phys 1998, 108:2044-2055.
-
(1998)
J Chem Phys
, vol.108
, pp. 2044-2055
-
-
Hayashi, M.1
Mebel, A.M.2
Liang, K.K.3
Lin, S.H.4
-
138
-
-
35148816660
-
Dynamics of radiationless transitions: effects of displacement-distortion-rotation of potential energy surfaces on internal conversion decay rate constants
-
Islampour R, Miralinaghi M. Dynamics of radiationless transitions: effects of displacement-distortion-rotation of potential energy surfaces on internal conversion decay rate constants. J Phys Chem A 2007, 111:9454-9462.
-
(2007)
J Phys Chem A
, vol.111
, pp. 9454-9462
-
-
Islampour, R.1
Miralinaghi, M.2
-
139
-
-
34047177542
-
Excited state radiationless decay process with duschinsky rotation effect: formalism and implementation
-
114302-8.
-
Peng Q, Yi Y, Shuai Z, Shao J. Excited state radiationless decay process with duschinsky rotation effect: formalism and implementation. J Chem Phys 2007, 126:114302-1-114302-8.
-
(2007)
J Chem Phys
, vol.126
, pp. 114302-114301
-
-
Peng, Q.1
Yi, Y.2
Shuai, Z.3
Shao, J.4
-
140
-
-
77955109372
-
Theory of excited state decays and optical spectra: application to polyatomic molecules
-
Niu Y, Peng Q, Deng C, Gao X, Shuai Z. Theory of excited state decays and optical spectra: application to polyatomic molecules. J Phys Chem A 2010, 114:7817-7831.
-
(2010)
J Phys Chem A
, vol.114
, pp. 7817-7831
-
-
Niu, Y.1
Peng, Q.2
Deng, C.3
Gao, X.4
Shuai, Z.5
-
141
-
-
0000869895
-
Dependence of radiationless decay rates in polyatomic molecules upon the initially selected vibronic state: general theory and application
-
Heller DF, Freed KF, Gelbart WM. Dependence of radiationless decay rates in polyatomic molecules upon the initially selected vibronic state: general theory and application. J Chem Phys 1972, 56:2309-2327.
-
(1972)
J Chem Phys
, vol.56
, pp. 2309-2327
-
-
Heller, D.F.1
Freed, K.F.2
Gelbart, W.M.3
-
142
-
-
6344265740
-
Photoinduced cooling of polyatomic molecules in an electronically excited state in the presence of Dushinskii rotations
-
108
-
Ianconescu R, Pollak E. Photoinduced cooling of polyatomic molecules in an electronically excited state in the presence of Dushinskii rotations. J Phys Chem A 108, 7778-7784 2004.
-
(2004)
J Phys Chem A
, pp. 7778-7784
-
-
Ianconescu, R.1
Pollak, E.2
-
143
-
-
33845958847
-
Understanding the kinetics of spin-forbidden chemial reactions
-
Harvey JN. Understanding the kinetics of spin-forbidden chemial reactions. Phys Chem Chem Phys 2007, 9:331-343.
-
(2007)
Phys Chem Chem Phys
, vol.9
, pp. 331-343
-
-
Harvey, J.N.1
-
144
-
-
0001332554
-
Non-adiabatic crossing of energy levels
-
Zener C. Non-adiabatic crossing of energy levels. Proc R Soc London, Ser A 1932, 137:696-702.
-
(1932)
Proc R Soc London, Ser A
, vol.137
, pp. 696-702
-
-
Zener, C.1
-
145
-
-
36849099481
-
2 with O
-
2 with O. J Chem Phys 1973, 59:2365-2369.
-
(1973)
J Chem Phys
, vol.59
, pp. 2365-2369
-
-
Delos, J.B.1
-
146
-
-
33744949793
-
Vibronic absorption, fluorescence, and phosphorescence spectra of psoralen: a quantum chemical investigation
-
Tatchen J, Marian CM. Vibronic absorption, fluorescence, and phosphorescence spectra of psoralen: a quantum chemical investigation. Phys Chem Chem Phys 2006, 8:2133-2144.
-
(2006)
Phys Chem Chem Phys
, vol.8
, pp. 2133-2144
-
-
Tatchen, J.1
Marian, C.M.2
-
147
-
-
1842588294
-
Density functional calculations of the vibronic structure of electronic absorption spectra
-
Dierksen M, Grimme S. Density functional calculations of the vibronic structure of electronic absorption spectra. J Chem Phys 2004, 120:3544-3554.
-
(2004)
J Chem Phys
, vol.120
, pp. 3544-3554
-
-
Dierksen, M.1
Grimme, S.2
-
150
-
-
34447643754
-
Exciting flavins: absorption spectra and spin-orbit coupling in light-oxygen-voltage (LOV) domains
-
Zenichowski K, Gothe M, Saalfrank P. Exciting flavins: absorption spectra and spin-orbit coupling in light-oxygen-voltage (LOV) domains. J Photochem Photobiol A 2007, 190:290.
-
(2007)
J Photochem Photobiol A
, vol.190
, pp. 290
-
-
Zenichowski, K.1
Gothe, M.2
Saalfrank, P.3
-
151
-
-
33845554550
-
Origin of the unusual triplet-state properties of xanthone
-
1992.
-
Connors RE, Christian WM. Origin of the unusual triplet-state properties of xanthone, J Phys Chem 86, 1524-1528 1992.
-
J Phys Chem
, vol.86
, pp. 1524-1528
-
-
Connors, R.E.1
Christian, W.M.2
-
152
-
-
0038026966
-
Investigation of the triplet quantum yield of thioxanthone by time-resolved thermal lens spectroscopy: solvent and population lens effects
-
Allonas X, Ley C, Bibaut C, Jacques P, Fouassier JP, Investigation of the triplet quantum yield of thioxanthone by time-resolved thermal lens spectroscopy: solvent and population lens effects. Chem Phys Lett 2000, 322:483-490.
-
(2000)
Chem Phys Lett
, vol.322
, pp. 483-490
-
-
Allonas, X.1
Ley, C.2
Bibaut, C.3
Jacques, P.4
Fouassier, J.P.5
-
153
-
-
33746177384
-
On the unusual fluorescence properties of xanthone in water
-
Heinz B, Schmidt B, Root C, Satzger H, Milota F, Fierz B, Kiefhaber T, Zinth W, Gilch P. On the unusual fluorescence properties of xanthone in water. Phys Chem Chem Phys 2006, 8:3432-3439.
-
(2006)
Phys Chem Chem Phys
, vol.8
, pp. 3432-3439
-
-
Heinz, B.1
Schmidt, B.2
Root, C.3
Satzger, H.4
Milota, F.5
Fierz, B.6
Kiefhaber, T.7
Zinth, W.8
Gilch, P.9
-
154
-
-
0000590039
-
Dramatic solvent effects on thioxanthone fluorescence lifetime
-
Burget D, Jacques P. Dramatic solvent effects on thioxanthone fluorescence lifetime. J Luminesc 1992, 54:177-181.
-
(1992)
J Luminesc
, vol.54
, pp. 177-181
-
-
Burget, D.1
Jacques, P.2
-
155
-
-
0034190013
-
Solvent dependence of the intersystem crossing kinetics of thioxanthone
-
Ley C, Morlet-Savary F, Jacques P, Fouassier JP. Solvent dependence of the intersystem crossing kinetics of thioxanthone. Chem Phys 2000, 255:335-346.
-
(2000)
Chem Phys
, vol.255
, pp. 335-346
-
-
Ley, C.1
Morlet-Savary, F.2
Jacques, P.3
Fouassier, J.P.4
-
157
-
-
0034726878
-
Structure and dynamics of 9(10H)-acridone and its hydrated clusters. III. Microscopic solvation effects on nonradiative dynamics
-
Mitsui M, Ohshima Y, Kajimoto O. Structure and dynamics of 9(10H)-acridone and its hydrated clusters. III. Microscopic solvation effects on nonradiative dynamics. J Phys Chem A 2000, 104:8660-8670.
-
(2000)
J Phys Chem A
, vol.104
, pp. 8660-8670
-
-
Mitsui, M.1
Ohshima, Y.2
Kajimoto, O.3
-
158
-
-
79961218030
-
Isolated and solvated thioxanthone: a photophysical study
-
Rai-, doi:10.1021/jp2022456.
-
Rai-Constapel V, Salzmann S, Marian CM. Isolated and solvated thioxanthone: a photophysical study. J Phys Chem A. doi:10.1021/jp2022456.
-
J Phys Chem A
-
-
Constapel, V.1
Salzmann, S.2
Marian, C.M.3
-
165
-
-
33748110629
-
Study of strong Σ - Π and spin-orbit vibronic coupling effects in linear triatomic molecules
-
Mishra S, Domcke W, Poluyanov LV. Study of strong Σ - Π and spin-orbit vibronic coupling effects in linear triatomic molecules. Chem Phys 2006, 327:457-467.
-
(2006)
Chem Phys
, vol.327
, pp. 457-467
-
-
Mishra, S.1
Domcke, W.2
Poluyanov, L.V.3
-
166
-
-
33847276089
-
A model for the Renner-Teller effect in any linear molecule
-
Perić M. A model for the Renner-Teller effect in any linear molecule. Mol Phys 2007, 105:59-69.
-
(2007)
Mol Phys
, vol.105
, pp. 59-69
-
-
Perić, M.1
-
167
-
-
0000185098
-
Vibronic energy levels of a linear triatomic molecule in a degenerate electronic state: a unified treatment of the Renner-Teller effect
-
Prigogine I., Rice S. A., eds. New York: John Wiley & Sons, Inc.
-
Brown JM, Jørgensen F. Vibronic energy levels of a linear triatomic molecule in a degenerate electronic state: a unified treatment of the Renner-Teller effect. In: Prigogine I., Rice S. A., eds. Advances in Chemical Physics, Vol. 52. New York: John Wiley & Sons, Inc.; 2007, 117-180.
-
(2007)
Advances in Chemical Physics, Vol. 52
, pp. 117-180
-
-
Brown, J.M.1
Jørgensen, F.2
|