-
1
-
-
0027351913
-
Distribution and repair of photolesions in DNA-genetic consequences and the role of sequence context
-
Sage, E. (1993) Distribution and repair of photolesions in DNA-genetic consequences and the role of sequence context. Photochem. Photobiol. 57, 163-174.
-
(1993)
Photochem. Photobiol.
, vol.57
, pp. 163-174
-
-
Sage, E.1
-
2
-
-
0031080462
-
Formation and processing of UV photoproducts: Effects of DNA sequence and chromatin environment
-
Pfeifer, G. P. (1997) Formation and processing of UV photoproducts: effects of DNA sequence and chromatin environment. Photochem. Photobiol. 65, 270-283.
-
(1997)
Photochem. Photobiol.
, vol.65
, pp. 270-283
-
-
Pfeifer, G.P.1
-
3
-
-
0004016039
-
-
Academic Press, San Diego, CA
-
Wang, S. Y. (1976) Photochemistry and Photobiology of Nucleic Acids, Chemistry, Vol. 1. Academic Press, San Diego, CA.
-
(1976)
Photochemistry and Photobiology of Nucleic Acids, Chemistry
, vol.1
-
-
Wang, S.Y.1
-
5
-
-
0028117141
-
Structure and function of DNA photolyase
-
Sancar, A. (1994) Structure and function of DNA photolyase. Biochemistry 33, 2-9.
-
(1994)
Biochemistry
, vol.33
, pp. 2-9
-
-
Sancar, A.1
-
6
-
-
0043215375
-
Photoenzymic repair of UV-damaged DNA: A chemist's perspective
-
Heelis, P. F., R. F. Hartman and S. D. Rose (1995) Photoenzymic repair of UV-damaged DNA: a chemist's perspective. Chem. Soc. Rev. 24, 289-297.
-
(1995)
Chem. Soc. Rev.
, vol.24
, pp. 289-297
-
-
Heelis, P.F.1
Hartman, R.F.2
Rose, S.D.3
-
7
-
-
0035478123
-
The mechanism of action of DNA photolyases
-
Carell, T., L. T. Burgdorf, L. M. Kundu and M. Cichon (2001) The mechanism of action of DNA photolyases. Curr. Opin. Chem. Biol. 5, 491-498.
-
(2001)
Curr. Opin. Chem. Biol.
, vol.5
, pp. 491-498
-
-
Carell, T.1
Burgdorf, L.T.2
Kundu, L.M.3
Cichon, M.4
-
9
-
-
0021760450
-
The structure of d(CGCGAAT[]TCGCG)·d(CGCGAATTCGCG): The incorporation of a thymine photodimer into a B-DNA helix
-
Rao, S. N., J. W. Keepers and P. A. Kollman (1984) The structure of d(CGCGAAT[]TCGCG)·d(CGCGAATTCGCG): the incorporation of a thymine photodimer into a B-DNA helix. Nucleic Acids Res. 12, 4789-4807.
-
(1984)
Nucleic Acids Res.
, vol.12
, pp. 4789-4807
-
-
Rao, S.N.1
Keepers, J.W.2
Kollman, P.A.3
-
10
-
-
0021908112
-
Molecular models for DNA damaged by photoreaction
-
Pearlman, D. A., S. R. Holbrook, D. H. Pirkle and S.-H. Kim (1985) Molecular models for DNA damaged by photoreaction. Science 227, 1304-1308.
-
(1985)
Science
, vol.227
, pp. 1304-1308
-
-
Pearlman, D.A.1
Holbrook, S.R.2
Pirkle, D.H.3
Kim, S.-H.4
-
12
-
-
0025196845
-
1H NMR assignment and melting temperature study of cis-syn and trans-syn thymine dimer containing duplexes of d(CGTATTATGC)· d(GCATAATACG)
-
1H NMR assignment and melting temperature study of cis-syn and trans-syn thymine dimer containing duplexes of d(CGTATTATGC)· d(GCATAATACG). Biochemistry 29, 8858-8866.
-
(1990)
Biochemistry
, vol.29
, pp. 8858-8866
-
-
Taylor, J.-S.1
Garrett, D.S.2
Brockie, I.R.3
Svoboda, D.L.4
Telser, J.5
-
13
-
-
0026001190
-
Site-specific effect of thymine dimer formation on dA(n).dT(n) tract bending and its biological implications
-
Wang, C.-I. and J.-S. Taylor (1991) Site-specific effect of thymine dimer formation on dA(n).dT(n) tract bending and its biological implications. Proc. Natl. Acad. Sci. USA 88, 9072-9076.
-
(1991)
Proc. Natl. Acad. Sci. USA
, vol.88
, pp. 9072-9076
-
-
Wang, C.-I.1
Taylor, J.-S.2
-
14
-
-
0028863468
-
Atomic model of a pyrimidine dimer excision-repair enzyme complexed with a DNA substrate-structural basis for damaged DNA recognition
-
Vassylyev, D. G., T. Kashiwagi, Y. Mikami, M. Ariyoshi, S. Iwai, E. Ohtsuka and K. Morikawa (1995) Atomic model of a pyrimidine dimer excision-repair enzyme complexed with a DNA substrate-structural basis for damaged DNA recognition. Cell 83, 773-782.
-
(1995)
Cell
, vol.83
, pp. 773-782
-
-
Vassylyev, D.G.1
Kashiwagi, T.2
Mikami, Y.3
Ariyoshi, M.4
Iwai, S.5
Ohtsuka, E.6
Morikawa, K.7
-
15
-
-
0029804674
-
Computational simulations of DNA distortions by a cis-syn-cyclobutane thymine dimer lesion
-
Miaskiewicz, K., J. Miller, M. Cooney and R. Osman (1996) Computational simulations of DNA distortions by a cis-syn-cyclobutane thymine dimer lesion. J. Am. Chem. Soc. 118, 9156-9163.
-
(1996)
J. Am. Chem. Soc.
, vol.118
, pp. 9156-9163
-
-
Miaskiewicz, K.1
Miller, J.2
Cooney, M.3
Osman, R.4
-
16
-
-
0030745348
-
Unrestrained molecular dynamics of photodamaged DNA in aqueous solution
-
Spector, T. I., T. E. Cheatham III and P. A. Kollman (1997) Unrestrained molecular dynamics of photodamaged DNA in aqueous solution. J. Am. Chem. Soc. 119, 7095-7104.
-
(1997)
J. Am. Chem. Soc.
, vol.119
, pp. 7095-7104
-
-
Spector, T.I.1
Cheatham T.E. III2
Kollman, P.A.3
-
17
-
-
0032500623
-
Solution-state structure of a DNA dodecamer duplex containing a cis-syn thymine cyclobutane dimer, the major UV photoproduct of DNA
-
McAteer, K., Y. Jing, J. Kao, J.-S. Taylor and M. A. Kennedy (1998) Solution-state structure of a DNA dodecamer duplex containing a cis-syn thymine cyclobutane dimer, the major UV photoproduct of DNA. J. Mol. Biol. 282, 1013-1032.
-
(1998)
J. Mol. Biol.
, vol.282
, pp. 1013-1032
-
-
McAteer, K.1
Jing, Y.2
Kao, J.3
Taylor, J.-S.4
Kennedy, M.A.5
-
18
-
-
0033538279
-
A model for the enzyme-substrate complex of DNA photolyase and photodamaged DNA
-
Sanders, D. B. and O. Wiest (1999) A model for the enzyme-substrate complex of DNA photolyase and photodamaged DNA. J. Am. Chem. Soc. 121, 5127-5134.
-
(1999)
J. Am. Chem. Soc.
, vol.121
, pp. 5127-5134
-
-
Sanders, D.B.1
Wiest, O.2
-
19
-
-
0001442252
-
Binding of pyrimidine model dimers to the photolyase enzyme: A molecular dynamics study
-
Hahn, J., M.-E. Michel-Beyerie and N. Rösch (1999) Binding of pyrimidine model dimers to the photolyase enzyme: a molecular dynamics study. J. Phys. Chem. B 103, 2001-2007.
-
(1999)
J. Phys. Chem. B
, vol.103
, pp. 2001-2007
-
-
Hahn, J.1
Michel-Beyerie, M.-E.2
Rösch, N.3
-
20
-
-
84962476970
-
A quantum chemical study of photoinduced DNA repair: On the splitting of pyrimidine model dimers initiated by electron transfer
-
Voityuk, A. A., M.-E. Michel-Beyerle and N. Rösch (1996) A quantum chemical study of photoinduced DNA repair: on the splitting of pyrimidine model dimers initiated by electron transfer. J. Am. Chem. Soc. 118, 9750-9758.
-
(1996)
J. Am. Chem. Soc.
, vol.118
, pp. 9750-9758
-
-
Voityuk, A.A.1
Michel-Beyerle, M.-E.2
Rösch, N.3
-
21
-
-
0031247008
-
Ab initio study on the structure and splitting of the uracil dimer anion radical
-
Voityuk, A. A. and N. Rösch (1997) Ab initio study on the structure and splitting of the uracil dimer anion radical. J. Phys. Chem. A 101, 8335-8338.
-
(1997)
J. Phys. Chem. A
, vol.101
, pp. 8335-8338
-
-
Voityuk, A.A.1
Rösch, N.2
-
22
-
-
0031576657
-
An ab initio MO study on fragmentation reaction mechanism of thymine dimer radical cation
-
Aida, M., F. Inoue, M. Kaneko and M. Dupuis (1997) An ab initio MO study on fragmentation reaction mechanism of thymine dimer radical cation. J. Am. Chem. Soc. 119, 12274-12279.
-
(1997)
J. Am. Chem. Soc.
, vol.119
, pp. 12274-12279
-
-
Aida, M.1
Inoue, F.2
Kaneko, M.3
Dupuis, M.4
-
23
-
-
0001474518
-
Splitting of cyclobutane-type uracil dimer cation radicals. Hartree-Fock, MP2, and density functional studies
-
Rak, J., A. A. Voityuk and N. Rösch (1998) Splitting of cyclobutane-type uracil dimer cation radicals. Hartree-Fock, MP2, and density functional studies. J. Phys. Chem. A 102, 7168-7175.
-
(1998)
J. Phys. Chem. A
, vol.102
, pp. 7168-7175
-
-
Rak, J.1
Voityuk, A.A.2
Rösch, N.3
-
24
-
-
0001642534
-
Effect of proton transfer on the anionic and cationic pathways of pyrimidine photodimer cleavage. A computational study
-
Rak, J., A. A. Voityuk, M.-E. Michel-Beyerle and N. Rösch (1999) Effect of proton transfer on the anionic and cationic pathways of pyrimidine photodimer cleavage. A computational study. J. Phys. Chem. A 103, 3569-3574.
-
(1999)
J. Phys. Chem. A
, vol.103
, pp. 3569-3574
-
-
Rak, J.1
Voityuk, A.A.2
Michel-Beyerle, M.-E.3
Rösch, N.4
-
25
-
-
0034684180
-
Thermodynamics of the photoenzymic repair mechanism studied by density functional theory
-
Durbeej, B. and L. A. Eriksson (2000) Thermodynamics of the photoenzymic repair mechanism studied by density functional theory. J. Am. Chem. Soc. 122, 10126-10132.
-
(2000)
J. Am. Chem. Soc.
, vol.122
, pp. 10126-10132
-
-
Durbeej, B.1
Eriksson, L.A.2
-
26
-
-
36448998619
-
Second-order perturbation theory with a complete active space self-consistent field reference function
-
Andersson, K., P.-A. Malmqvist and B. O. Roos (1992) Second-order perturbation theory with a complete active space self-consistent field reference function. J. Chem. Phys. 96, 1218-1226.
-
(1992)
J. Chem. Phys.
, vol.96
, pp. 1218-1226
-
-
Andersson, K.1
Malmqvist, P.-A.2
Roos, B.O.3
-
27
-
-
85045557400
-
The complete active space self-consistent field method and its application in electronic structure calculations
-
(Edited by K. P. Lawley). Wiley, New York
-
Roos, B. O. (1987) The complete active space self-consistent field method and its application in electronic structure calculations. In Advanced Chemistry and Physics (Ab Initio Methods in Quantum Chemistry, Part II) (Edited by K. P. Lawley), pp. 399-446. Wiley, New York.
-
(1987)
Advanced Chemistry and Physics (Ab Initio Methods in Quantum Chemistry, Part II)
, pp. 399-446
-
-
Roos, B.O.1
-
28
-
-
0025362038
-
Mechanism of ground-state forbidden photochemical pericyclic reactions: Evidence for real conical intersections
-
Bernardi, F., S. De, M. Olivucci and M. A. Robb (1990) Mechanism of ground-state forbidden photochemical pericyclic reactions: evidence for real conical intersections. J. Am. Chem. Soc. 112, 1737-1744.
-
(1990)
J. Am. Chem. Soc.
, vol.112
, pp. 1737-1744
-
-
Bernardi, F.1
De, S.2
Olivucci, M.3
Robb, M.A.4
-
29
-
-
0001480931
-
Predicting forbidden and allowed cycloaddition reactions: Potential surface topology and its rationalization
-
Bernardi, F., M. Olivucci and M. A. Robb (1990) Predicting forbidden and allowed cycloaddition reactions: potential surface topology and its rationalization. Acc. Chem. Res. 23, 405-412.
-
(1990)
Acc. Chem. Res.
, vol.23
, pp. 405-412
-
-
Bernardi, F.1
Olivucci, M.2
Robb, M.A.3
-
30
-
-
33645797960
-
Ab initio MC-SCF study of thermal and photochemical [2 + 2] cycloadditions
-
Bernardi, F., A. Bottoni, M. Olivucci, A. Venturini and M. A. Robb (1994) Ab initio MC-SCF study of thermal and photochemical [2 + 2] cycloadditions. J. Chem. Soc. Faraday Trans. 90, 1617-1630.
-
(1994)
J. Chem. Soc. Faraday Trans.
, vol.90
, pp. 1617-1630
-
-
Bernardi, F.1
Bottoni, A.2
Olivucci, M.3
Venturini, A.4
Robb, M.A.5
-
31
-
-
0031054071
-
Modeling photochemical [4 + 4] cycloadditions: Conical intersections located with CASSCF for butadiene + butadiene
-
Bearpark, M. J., M. Deumal, M. A. Robb, T. Vreven, N. Yamamoto, M. Olivucci and F. Bernardi (1997) Modeling photochemical [4 + 4] cycloadditions: conical intersections located with CASSCF for butadiene + butadiene. J. Am. Chem. Soc. 119, 709-718.
-
(1997)
J. Am. Chem. Soc.
, vol.119
, pp. 709-718
-
-
Bearpark, M.J.1
Deumal, M.2
Robb, M.A.3
Vreven, T.4
Yamamoto, N.5
Olivucci, M.6
Bernardi, F.7
-
32
-
-
0039334846
-
Ground- and excited-state surfaces for the [2 + 2]-photocycloaddition of α,β-enones to alkenes
-
Wilsey, S., L. González, M. A. Robb and K. N. Houk (2000) Ground- and excited-state surfaces for the [2 + 2]-photocycloaddition of α,β-enones to alkenes. J. Am. Chem. Soc. 122, 5866-5876.
-
(2000)
J. Am. Chem. Soc.
, vol.122
, pp. 5866-5876
-
-
Wilsey, S.1
González, L.2
Robb, M.A.3
Houk, K.N.4
-
33
-
-
0037162773
-
Theoretical study of the photochemical [2 + 2]-cycloadditions of cyclic and acyclic α,β-unsaturated carbonyl compounds to ethylene
-
García-Expósito, E., M. J. Bearpark, R. M. Ortuño, M. A. Robb and V. Branchadell (2002) Theoretical study of the photochemical [2 + 2]-cycloadditions of cyclic and acyclic α,β-unsaturated carbonyl compounds to ethylene. J. Org. Chem. 67, 6070-6077.
-
(2002)
J. Org. Chem.
, vol.67
, pp. 6070-6077
-
-
García-Expósito, E.1
Bearpark, M.J.2
Ortuño, R.M.3
Robb, M.A.4
Branchadell, V.5
-
34
-
-
84961975573
-
Reaction mechanism of thymine dimer formation in DNA induced by UV light
-
Durbeej, B. and L. A. Eriksson (2002) Reaction mechanism of thymine dimer formation in DNA induced by UV light. J. Photochem. Photobiol. A: Chem. 152, 95-101.
-
(2002)
J. Photochem. Photobiol. A: Chem.
, vol.152
, pp. 95-101
-
-
Durbeej, B.1
Eriksson, L.A.2
-
36
-
-
0011602243
-
Conical intersections as a mechanistic feature of organic photochemistry
-
Robb, M. A., F. Bernardi and M. Olivucci (1995) Conical intersections as a mechanistic feature of organic photochemistry. Pure Appl. Chem. 67, 783-789.
-
(1995)
Pure Appl. Chem.
, vol.67
, pp. 783-789
-
-
Robb, M.A.1
Bernardi, F.2
Olivucci, M.3
-
37
-
-
0012774962
-
Photochemical processes: Potential energy surface topology and rationalization using VB arguments
-
Robb, M. A. and M. Olivucci (2001) Photochemical processes: potential energy surface topology and rationalization using VB arguments. J. Photochem. Photobiol. A: Chem. 144, 237-243.
-
(2001)
J. Photochem. Photobiol. A: Chem.
, vol.144
, pp. 237-243
-
-
Robb, M.A.1
Olivucci, M.2
-
38
-
-
0345491105
-
Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density
-
Lee, C., W. Yang and R. G. Parr (1988) Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density. Phys. Rev. B 37, 785-789.
-
(1988)
Phys. Rev. B
, vol.37
, pp. 785-789
-
-
Lee, C.1
Yang, W.2
Parr, R.G.3
-
39
-
-
0000189651
-
Density-functional thermochemistry. III. The role of exact exchange
-
Becke, A. D. (1993) Density-functional thermochemistry. III. The role of exact exchange. J. Chem. Phys. 98, 5648-5652.
-
(1993)
J. Chem. Phys.
, vol.98
, pp. 5648-5652
-
-
Becke, A.D.1
-
40
-
-
33751157732
-
Ab Initio calculation of vibrational absorption and circular dichroism spectra using density functional force fields
-
Stephens, P. J., F. J. Devlin, C. F. Chabalowski and M. J. Frisch (1994)Ab Initio calculation of vibrational absorption and circular dichroism spectra using density functional force fields. J. Phys. Chem. 98, 11623-11627.
-
(1994)
J. Phys. Chem.
, vol.98
, pp. 11623-11627
-
-
Stephens, P.J.1
Devlin, F.J.2
Chabalowski, C.F.3
Frisch, M.J.4
-
41
-
-
84881454506
-
-
Gaussian, Inc., Pittsburgh, PA
-
M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, V. G. Zakrzewski, J. A. Montgomery Jr., R. E. Stratmann, J. C. Burant, S. Dapprich, J. M. Millam, A. D. Daniels, K. N. Kudin, M. C. Strain, O. Farkas, J. Tomasi, V. Barone, M. Cossi, R. Cammi, B. Mennucci, C. Pomelli, C. Adamo, S. Clifford, J. Ochterski, G. A. Petersson, P. Y. Ayala, Q. Cui, K. Morokuma, N. Rega, P. Salvador, J. J. Dannenberg, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. Cioslowski, J. V. Ortiz, A. G. Baboul, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. Gomperts, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, J. L. Andres, C. Gonzalez, M. Head-Gordon, E. S. Replogle and J. A. Pople (2002) Gaussian 98 Revision A. 11.4, Gaussian, Inc., Pittsburgh, PA.
-
(2002)
Gaussian 98 Revision A.11.4
-
-
Frisch, M.J.1
Trucks, G.W.2
Schlegel, H.B.3
Scuseria, G.E.4
Robb, M.A.5
Cheeseman, J.R.6
Zakrzewski, V.G.7
Montgomery J.A., Jr.8
Stratmann, R.E.9
Burant, J.C.10
Dapprich, S.11
Millam, J.M.12
Daniels, A.D.13
Kudin, K.N.14
Strain, M.C.15
Farkas, O.16
Tomasi, J.17
Barone, V.18
Cossi, M.19
Cammi, R.20
Mennucci, B.21
Pomelli, C.22
Adamo, C.23
Clifford, S.24
Ochterski, J.25
Petersson, G.A.26
Ayala, P.Y.27
Cui, Q.28
Morokuma, K.29
Rega, N.30
Salvador, P.31
Dannenberg, J.J.32
Malick, D.K.33
Rabuck, A.D.34
Raghavachari, K.35
Foresman, J.B.36
Cioslowski, J.37
Ortiz, J.V.38
Baboul, A.G.39
Stefanov, B.B.40
Liu, G.41
Liashenko, A.42
Piskorz, P.43
Komaromi, I.44
Gomperts, R.45
Martin, R.L.46
Fox, D.J.47
Keith, T.48
Al-Laham, M.A.49
Peng, C.Y.50
Nanayakkara, A.51
Challacombe, M.52
Gill, P.M.W.53
Johnson, B.54
Chen, W.55
Wong, M.W.56
Andres, J.L.57
Gonzalez, C.58
Head-Gordon, M.59
Replogle, E.S.60
Pople, J.A.61
more..
-
42
-
-
0030018945
-
Density functional theory prediction of the relative energies and isotope effects for the concerted and stepwise mechanisms of the Diels-Alder reaction of butadiene and ethylene
-
Goldstein, E., B. Beno and K. N. Houk (1996) Density functional theory prediction of the relative energies and isotope effects for the concerted and stepwise mechanisms of the Diels-Alder reaction of butadiene and ethylene. J. Am. Chem. Soc. 118, 6036-6043.
-
(1996)
J. Am. Chem. Soc.
, vol.118
, pp. 6036-6043
-
-
Goldstein, E.1
Beno, B.2
Houk, K.N.3
-
43
-
-
30244518651
-
Exploration of pericyclic reaction transition structures by quantum mechanical methods: Competing concerted and stepwise mechanisms
-
Houk, K. N., B. R. Beno, M. Nendel, K. Black, H. Y. Yoo, S. Wilsey and J. K. Lee (1997) Exploration of pericyclic reaction transition structures by quantum mechanical methods: competing concerted and stepwise mechanisms. J. Mol. Struct. (Theochem) 398, 169-179.
-
(1997)
J. Mol. Struct. (Theochem)
, vol.398
, pp. 169-179
-
-
Houk, K.N.1
Beno, B.R.2
Nendel, M.3
Black, K.4
Yoo, H.Y.5
Wilsey, S.6
Lee, J.K.7
-
44
-
-
0031556561
-
Quantum mechanical methods and the interpretation and prediction of pericyclic reaction mechanisms
-
Wiest, O., D. C. Montiel and K. N. Houk (1997) Quantum mechanical methods and the interpretation and prediction of pericyclic reaction mechanisms. J. Phys. Chem. A 101, 8378-8388.
-
(1997)
J. Phys. Chem. A
, vol.101
, pp. 8378-8388
-
-
Wiest, O.1
Montiel, D.C.2
Houk, K.N.3
-
45
-
-
0037139847
-
Extended Hartree-Fock (EHF) theory of chemical reactions VI: Hybrid DFT and post-Hartree-Fock approaches for concerted and non-concerted transition structures of the Diels-Alder reaction
-
Isobe, H., Y. Takano, Y. Kitagawa, T. Kawakami, S. Yamanaka, K. Yamaguchi and K. N. Houk (2002) Extended Hartree-Fock (EHF) theory of chemical reactions VI: hybrid DFT and post-Hartree-Fock approaches for concerted and non-concerted transition structures of the Diels-Alder reaction. Mol. Phys. 100, 717-727.
-
(2002)
Mol. Phys.
, vol.100
, pp. 717-727
-
-
Isobe, H.1
Takano, Y.2
Kitagawa, Y.3
Kawakami, T.4
Yamanaka, S.5
Yamaguchi, K.6
Houk, K.N.7
-
46
-
-
0032533083
-
An efficient implementation of time-dependent density-functional theory for the calculation of excitation energies of large molecules
-
Stratmann, R. E., G. E. Scuseria and M. J. Frisch (1998) An efficient implementation of time-dependent density-functional theory for the calculation of excitation energies of large molecules. J. Chem. Phys. 109, 8218-8224.
-
(1998)
J. Chem. Phys.
, vol.109
, pp. 8218-8224
-
-
Stratmann, R.E.1
Scuseria, G.E.2
Frisch, M.J.3
-
47
-
-
36549095692
-
An improved algorithm for reaction path following
-
Gonzalez, C. and H. B. Schlegel (1989) An improved algorithm for reaction path following. J. Chem. Phys. 90, 2154-2161.
-
(1989)
J. Chem. Phys.
, vol.90
, pp. 2154-2161
-
-
Gonzalez, C.1
Schlegel, H.B.2
-
48
-
-
33750614386
-
Reaction path following in mass-weighted internal coordinates
-
Gonzalez, C. and H. B. Schlegel (1990) Reaction path following in mass-weighted internal coordinates. J. Phys. Chem. 94, 5523-5527.
-
(1990)
J. Phys. Chem.
, vol.94
, pp. 5523-5527
-
-
Gonzalez, C.1
Schlegel, H.B.2
-
49
-
-
0000905794
-
Improving virtual Kohn-Sham orbitals and eigenvalues: Application to excitation energies and static-polarizabilities
-
Tozer, D. J. and N. C. Handy (1998) Improving virtual Kohn-Sham orbitals and eigenvalues: application to excitation energies and static-polarizabilities. J. Chem. Phys. 109, 10180-10189.
-
(1998)
J. Chem. Phys.
, vol.109
, pp. 10180-10189
-
-
Tozer, D.J.1
Handy, N.C.2
-
51
-
-
84946893847
-
Electrostatic interaction of a solute with a continuum. A direct utilization of ab initio molecular potentials for the prevision of solvent effects
-
Miertus, S., E. Scrocco and J. Tomasi (1981) Electrostatic interaction of a solute with a continuum. A direct utilization of ab initio molecular potentials for the prevision of solvent effects. Chem. Phys. 55, 117-129
-
(1981)
Chem. Phys.
, vol.55
, pp. 117-129
-
-
Miertus, S.1
Scrocco, E.2
Tomasi, J.3
-
52
-
-
11744256643
-
Molecular interactions in solution: An overview of methods based on continuous distributions of the solvent
-
Tomasi, J. and M. Persico (1994) Molecular interactions in solution: an overview of methods based on continuous distributions of the solvent Chem. Rev. 94, 2027-2094.
-
(1994)
Chem. Rev.
, vol.94
, pp. 2027-2094
-
-
Tomasi, J.1
Persico, M.2
-
53
-
-
84961981091
-
Implicit solvation models equilibria, structure, spectra, and dynamics
-
Cramer, C. J. and D. G. Truhlar (1999) Implicit solvation models equilibria, structure, spectra, and dynamics. Chem. Rev. 99, 2161-2200
-
(1999)
Chem. Rev.
, vol.99
, pp. 2161-2200
-
-
Cramer, C.J.1
Truhlar, D.G.2
-
54
-
-
0037108162
-
Theoretical analysis of cyclic reaction mechanisms of two ethylenes
-
Sakai, S. (2002) Theoretical analysis of cyclic reaction mechanisms of two ethylenes. Int. J. Quantum Chem. 90, 549-554.
-
(2002)
Int. J. Quantum Chem.
, vol.90
, pp. 549-554
-
-
Sakai, S.1
-
55
-
-
33845378877
-
An MC-SCF study of the thermal cycloaddition of two ethylenes
-
Bernardi, F., A. Bottoni, M. A. Robb, H. B. Schlegel and G. Tonachini (1985) An MC-SCF study of the thermal cycloaddition of two ethylenes. J. Am. Chem. Soc. 107, 2260-2264.
-
(1985)
J. Am. Chem. Soc.
, vol.107
, pp. 2260-2264
-
-
Bernardi, F.1
Bottoni, A.2
Robb, M.A.3
Schlegel, H.B.4
Tonachini, G.5
-
56
-
-
0000301995
-
2, and ketene
-
2, and ketene. J. Am. Chem. Soc. 110, 5993-5995.
-
(1988)
J. Am. Chem. Soc.
, vol.110
, pp. 5993-5995
-
-
Bernardi, F.1
Bottoni, A.2
Olivucci, M.3
Robb, M.A.4
Schlegel, H.B.5
Tonachini, G.6
-
57
-
-
0007658554
-
A predictor of reactivity in allowed photodimerizations and photocycloadditions
-
Caldwell, R. A. (1980) A predictor of reactivity in allowed photodimerizations and photocycloadditions. J. Am. Chem. Soc. 102, 4004-4007.
-
(1980)
J. Am. Chem. Soc.
, vol.102
, pp. 4004-4007
-
-
Caldwell, R.A.1
|