-
1
-
-
2342477759
-
Ultrafast Excited-State Dynamics in Nucleic Acids
-
Crespo-Hernández, C. E.; Cohen, B.; Hare, P. M.; Kohler, B. Ultrafast Excited-State Dynamics in Nucleic Acids Chem. Rev. 2004, 104, 1977-2019
-
(2004)
Chem. Rev.
, vol.104
, pp. 1977-2019
-
-
Crespo-Hernández, C.E.1
Cohen, B.2
Hare, P.M.3
Kohler, B.4
-
2
-
-
64549150256
-
DNA Excited-State Dynamics: From Single Bases to the Double Helix
-
Middleton, C. T.; de La Harpe, K.; Su, C.; Law, Y. K.; Crespo-Hernández, C. E.; Kohler, B. DNA Excited-State Dynamics: From Single Bases to the Double Helix Annu. Rev. Phys. Chem. 2009, 60, 217-239
-
(2009)
Annu. Rev. Phys. Chem.
, vol.60
, pp. 217-239
-
-
Middleton, C.T.1
De La Harpe, K.2
Su, C.3
Law, Y.K.4
Crespo-Hernández, C.E.5
Kohler, B.6
-
3
-
-
1342281179
-
Photophysics of Methyl-Substituted Uracils and Thymines and Their Water Complexes in the Gas Phase
-
He, Y.; Wu, C.; Kong, W. Photophysics of Methyl-Substituted Uracils and Thymines and Their Water Complexes in the Gas Phase J. Phys. Chem. A 2004, 108, 943-949
-
(2004)
J. Phys. Chem. A
, vol.108
, pp. 943-949
-
-
He, Y.1
Wu, C.2
Kong, W.3
-
5
-
-
0037032198
-
Intrinsic Lifetimes of the Excited States of DNA and RNA Bases
-
Kang, H.; Lee, K. T.; Jung, B.; Ko, Y. J.; Kim, S. S. Intrinsic Lifetimes of the Excited States of DNA and RNA Bases J. Am. Chem. Soc. 2002, 124, 12958-12959
-
(2002)
J. Am. Chem. Soc.
, vol.124
, pp. 12958-12959
-
-
Kang, H.1
Lee, K.T.2
Jung, B.3
Ko, Y.J.4
Kim, S.S.5
-
6
-
-
3042658494
-
Electronic Relaxation Dynamics in DNA and RNA Bases Studied by Time-Resolved Photoelectron Spectroscopy
-
Ullrich, S.; Schultz, T.; Zgierski, M. Z.; Stolow, A. Electronic Relaxation Dynamics in DNA and RNA Bases Studied by Time-Resolved Photoelectron Spectroscopy Phys. Chem. Chem. Phys. 2004, 6, 2796-2801
-
(2004)
Phys. Chem. Chem. Phys.
, vol.6
, pp. 2796-2801
-
-
Ullrich, S.1
Schultz, T.2
Zgierski, M.Z.3
Stolow, A.4
-
7
-
-
4644287812
-
Radiationless Decay of Excited States of Uracil through Conical Intersections
-
Matsika, S. Radiationless Decay of Excited States of Uracil through Conical Intersections J. Phys. Chem. A 2004, 108, 7584-7590
-
(2004)
J. Phys. Chem. A
, vol.108
, pp. 7584-7590
-
-
Matsika, S.1
-
8
-
-
54849436951
-
On the Electronically Excited States of Uracil
-
Epifanovsky, E.; Kowalski, K.; Fang, P.-D.; Valiev, M.; Matsika, S.; Krylov, A. I. On the Electronically Excited States of Uracil J. Phys. Chem. A 2008, 112, 9983-9992
-
(2008)
J. Phys. Chem. A
, vol.112
, pp. 9983-9992
-
-
Epifanovsky, E.1
Kowalski, K.2
Fang, P.-D.3
Valiev, M.4
Matsika, S.5
Krylov, A.I.6
-
9
-
-
52349098054
-
The Decay from the Dark n π* Excited State in Uracil: An Integrated CASPT2/CASSCF and PCM/TD-DFT Study in the Gas Phase and in Water
-
Mercier, Y.; Santoro, F.; Reguero, M.; Improta, R. The Decay from the Dark n π* Excited State in Uracil: An Integrated CASPT2/CASSCF and PCM/TD-DFT Study in the Gas Phase and in Water J. Phys. Chem. B 2008, 112, 10769-10772
-
(2008)
J. Phys. Chem. B
, vol.112
, pp. 10769-10772
-
-
Mercier, Y.1
Santoro, F.2
Reguero, M.3
Improta, R.4
-
10
-
-
13644275557
-
Triplet-State Formation along the Ultrafast Decay of Excited Singlet Cytosine
-
Merchán, M.; Serrano-Andrés, L.; Robb, M. A.; Blancafort, L. Triplet-State Formation along the Ultrafast Decay of Excited Singlet Cytosine J. Am. Chem. Soc. 2005, 127, 1820-1825
-
(2005)
J. Am. Chem. Soc.
, vol.127
, pp. 1820-1825
-
-
Merchán, M.1
Serrano-Andrés, L.2
Robb, M.A.3
Blancafort, L.4
-
11
-
-
34548572225
-
Ab Initio Molecular Dynamics and Time-Resolved Photoelectron Spectroscopy of Electronically Excited Uracil and Thymine
-
Hudock, H. R.; Levine, B. G.; Thompson, A. L.; Satzger, H.; Townsend, D.; Gador, N.; Ullrich, S.; Stolow, A.; Martinez, T. J. Ab Initio Molecular Dynamics and Time-Resolved Photoelectron Spectroscopy of Electronically Excited Uracil and Thymine J. Phys. Chem. A 2007, 111, 8500-8508
-
(2007)
J. Phys. Chem. A
, vol.111
, pp. 8500-8508
-
-
Hudock, H.R.1
Levine, B.G.2
Thompson, A.L.3
Satzger, H.4
Townsend, D.5
Gador, N.6
Ullrich, S.7
Stolow, A.8
Martinez, T.J.9
-
12
-
-
79957590374
-
Nonadiabatic Dynamics of Uracil: Population Splitting among Different Decay Mechanisms
-
Nachtigallová, D.; Aquino, A. J. A.; Szymczak, J. J.; Barbatti, M.; Hobza, P.; Lischka, H. Nonadiabatic Dynamics of Uracil: Population Splitting among Different Decay Mechanisms J. Phys. Chem. A 2011, 115, 5247-5255
-
(2011)
J. Phys. Chem. A
, vol.115
, pp. 5247-5255
-
-
Nachtigallová, D.1
Aquino, A.J.A.2
Szymczak, J.J.3
Barbatti, M.4
Hobza, P.5
Lischka, H.6
-
13
-
-
84865427428
-
Strikingingly Different Effects of Hydrogen Bonding on the Photodynamics of Individual Nucleobases in DNA: Comparison of Guanine and Cytosine
-
Zelený, T.; Ruckenbauer, M.; Aquino, A. J. A.; Müller, T.; Lankaš, F.; Dršata, T.; Hase, W. L.; Nachtigallova, D.; Lischka, H. Strikingingly Different Effects of Hydrogen Bonding on the Photodynamics of Individual Nucleobases in DNA: Comparison of Guanine and Cytosine J. Am. Chem. Soc. 2012, 134, 13662-13669
-
(2012)
J. Am. Chem. Soc.
, vol.134
, pp. 13662-13669
-
-
Zelený, T.1
Ruckenbauer, M.2
Aquino, A.J.A.3
Müller, T.4
Lankaš, F.5
Dršata, T.6
Hase, W.L.7
Nachtigallova, D.8
Lischka, H.9
-
14
-
-
70350412453
-
Quantum Dynamics of the Ultrafast ππ*/nπ* Population Transfer in Uracil and 5-Fluoro-Uracil in Water and Acetonitrile
-
Improta, R.; Barone, V.; Lami, A.; Santoro, F. Quantum Dynamics of the Ultrafast ππ*/nπ* Population Transfer in Uracil and 5-Fluoro-Uracil in Water and Acetonitrile J. Phys. Chem. B 2009, 113, 14491-14503
-
(2009)
J. Phys. Chem. B
, vol.113
, pp. 14491-14503
-
-
Improta, R.1
Barone, V.2
Lami, A.3
Santoro, F.4
-
15
-
-
0002406705
-
The Importance of Including Dynamic Electron Correlation in Ab Initio Calculations
-
Borden, W. T.; Davidson, E. R. The Importance of Including Dynamic Electron Correlation in Ab Initio Calculations Acc. Chem. Res. 1996, 29, 67-75
-
(1996)
Acc. Chem. Res.
, vol.29
, pp. 67-75
-
-
Borden, W.T.1
Davidson, E.R.2
-
16
-
-
33645774356
-
Conical Intersections and Double Excitations in Time-Dependent Density Functional Theory
-
Levine, B. G.; Ko, C.; Quenneville, J.; Martnez, T. J. Conical Intersections and Double Excitations in Time-Dependent Density Functional Theory Mol. Phys. 2006, 104, 1039-1051
-
(2006)
Mol. Phys.
, vol.104
, pp. 1039-1051
-
-
Levine, B.G.1
Ko, C.2
Quenneville, J.3
Martnez, T.J.4
-
17
-
-
0037444645
-
The Spin-Flip Approach within Time-Dependent Density Functional Theory: Theory and Applications to Diradicals
-
Shao, Y.; Head-Gordon, M.; Krylov, A. I. The Spin-Flip Approach within Time-Dependent Density Functional Theory: Theory and Applications to Diradicals J. Chem. Phys. 2003, 118, 4807-4818
-
(2003)
J. Chem. Phys.
, vol.118
, pp. 4807-4818
-
-
Shao, Y.1
Head-Gordon, M.2
Krylov, A.I.3
-
18
-
-
20944435393
-
Time-Dependent Density Functional Theory Based on a Noncollinear Formulation of the Exchange-Correlation Potential
-
Wang, F.; Ziegler, T. Time-Dependent Density Functional Theory Based on a Noncollinear Formulation of the Exchange-Correlation Potential J. Chem. Phys. 2004, 121, 12191:1-6
-
(2004)
J. Chem. Phys.
, vol.121
, pp. 121911-121916
-
-
Wang, F.1
Ziegler, T.2
-
19
-
-
84862526545
-
General Formulation of Spin-Flip Time-Dependent Density Functional Theory Using Non-Collinear Kernels: Theory, Implementation, and Benchmarks
-
Bernard, Y. A.; Shao, Y.; Krylov, A. I. General Formulation of Spin-Flip Time-Dependent Density Functional Theory Using Non-Collinear Kernels: Theory, Implementation, and Benchmarks J. Chem. Phys. 2012, 136, 204103:1-17
-
(2012)
J. Chem. Phys.
, vol.136
, pp. 2041031-2041117
-
-
Bernard, Y.A.1
Shao, Y.2
Krylov, A.I.3
-
20
-
-
70449575804
-
Optimizing Conical Intersections by Spin-Flip Density Functional Theory: Application to Ethylene
-
Minezawa, N.; Gordon, M. S. Optimizing Conical Intersections by Spin-Flip Density Functional Theory: Application to Ethylene J. Phys. Chem. A 2009, 113, 12749-12753
-
(2009)
J. Phys. Chem. A
, vol.113
, pp. 12749-12753
-
-
Minezawa, N.1
Gordon, M.S.2
-
21
-
-
79960115205
-
Photoisomerization of Stilbene: A Spin-Flip Density Functional Theory Study
-
Minezawa, N.; Gordon, M. S. Photoisomerization of Stilbene: A Spin-Flip Density Functional Theory Study J. Phys. Chem. A 2011, 115, 7901-7911
-
(2011)
J. Phys. Chem. A
, vol.115
, pp. 7901-7911
-
-
Minezawa, N.1
Gordon, M.S.2
-
22
-
-
84864212798
-
Optimizing Conical Intersections of Solvated Molecules: The Combined Spin-Flip Density Functional Theory/Effective Fragment Potential Method
-
Minezawa, N.; Gordon, M. S. Optimizing Conical Intersections of Solvated Molecules: The Combined Spin-Flip Density Functional Theory/Effective Fragment Potential Method J. Chem. Phys. 2012, 137, 034116:1-12
-
(2012)
J. Chem. Phys.
, vol.137
, pp. 0341161-0341212
-
-
Minezawa, N.1
Gordon, M.S.2
-
24
-
-
77957891684
-
Assessment of Noncollinear Spin-Flip Tamm-Dancoff Approximation Time-Dependent Density-Functional Theory for the Photochemical Ring-Opening of Oxirane
-
Huix-Rotllant, M.; Natarajan, B.; Ipatov, A.; Wawire, C. M.; Deutsch, T.; Casida, M. E. Assessment of Noncollinear Spin-Flip Tamm-Dancoff Approximation Time-Dependent Density-Functional Theory for the Photochemical Ring-Opening of Oxirane Phys. Chem. Chem. Phys. 2010, 12, 12811-12825
-
(2010)
Phys. Chem. Chem. Phys.
, vol.12
, pp. 12811-12825
-
-
Huix-Rotllant, M.1
Natarajan, B.2
Ipatov, A.3
Wawire, C.M.4
Deutsch, T.5
Casida, M.E.6
-
25
-
-
0038148319
-
Decay Pathways of Thymine and Methyl-Substituted Uracil and Thymine in the Gas Phase
-
He, Y.; Wu, C.; Kong, W. Decay Pathways of Thymine and Methyl-Substituted Uracil and Thymine in the Gas Phase J. Phys. Chem. A 2003, 107, 5145-5148
-
(2003)
J. Phys. Chem. A
, vol.107
, pp. 5145-5148
-
-
He, Y.1
Wu, C.2
Kong, W.3
-
26
-
-
33846286785
-
Internal Conversion to the Electronic Ground State Occurs via Two Distinct Pathways for Pyrimidine Bases in Aqueous Solution
-
Hare, P. M.; Crespo-Hernández, C. E.; Kohler, B. Internal Conversion to the Electronic Ground State Occurs via Two Distinct Pathways for Pyrimidine Bases in Aqueous Solution Proc. Natl. Acad. Sci. U.S.A. 2007, 104, 435-440
-
(2007)
Proc. Natl. Acad. Sci. U.S.A.
, vol.104
, pp. 435-440
-
-
Hare, P.M.1
Crespo-Hernández, C.E.2
Kohler, B.3
-
27
-
-
43049152926
-
Excited Electronic States and Photophysics of Uracil-Water Complexes
-
Yoshikawa, A.; Matsika, S. Excited Electronic States and Photophysics of Uracil-Water Complexes Chem. Phys. 2008, 347, 393-404
-
(2008)
Chem. Phys.
, vol.347
, pp. 393-404
-
-
Yoshikawa, A.1
Matsika, S.2
-
28
-
-
33845573545
-
Solvent Effect on the Singlet Excited-State Lifetimes of Nucleic Acid Bases: A Computational Study of 5-Fluorouracil and Uracil in Acetonitrile and Water
-
Santoro, F.; Barone, V.; Gustavsson, T.; Improta, R. Solvent Effect on the Singlet Excited-State Lifetimes of Nucleic Acid Bases: A Computational Study of 5-Fluorouracil and Uracil in Acetonitrile and Water J. Am. Chem. Soc. 2006, 128, 16312-16322
-
(2006)
J. Am. Chem. Soc.
, vol.128
, pp. 16312-16322
-
-
Santoro, F.1
Barone, V.2
Gustavsson, T.3
Improta, R.4
-
29
-
-
33746330119
-
Solvent Effect on the Singlet Excited-State Dynamics of 5-Fluorouracil in Acetonitrile as Compared with Water
-
Gustavsson, T.; Sarkar, N.; Lazzarotto, E.; Markovitsi, D.; Barone, V.; Improta, R. Solvent Effect on the Singlet Excited-State Dynamics of 5-Fluorouracil in Acetonitrile as Compared with Water J. Phys. Chem. B 2006, 110, 12843-12847
-
(2006)
J. Phys. Chem. B
, vol.110
, pp. 12843-12847
-
-
Gustavsson, T.1
Sarkar, N.2
Lazzarotto, E.3
Markovitsi, D.4
Barone, V.5
Improta, R.6
-
30
-
-
31544440193
-
Singlet Excited-State Behavior of Uracil and Thymine in Aqueous Solution: A Combined Experimental and Computational Study of 11 Uracil Derivatives
-
Gustavsson, T.; Bányász, A.; Lazzarotto, E.; Markovitsi, D.; Scalmani, G.; Frisch, M. J.; Barone, V.; Improta, R. Singlet Excited-State Behavior of Uracil and Thymine in Aqueous Solution: A Combined Experimental and Computational Study of 11 Uracil Derivatives J. Am. Chem. Soc. 2006, 128, 607-619
-
(2006)
J. Am. Chem. Soc.
, vol.128
, pp. 607-619
-
-
Gustavsson, T.1
Bányász, A.2
Lazzarotto, E.3
Markovitsi, D.4
Scalmani, G.5
Frisch, M.J.6
Barone, V.7
Improta, R.8
-
31
-
-
84995018655
-
Triplet Excited States of Pyrimidine Nucleosides and Nucleotides
-
Salet, C.; Bensasson, R.; Becker, R. S. Triplet Excited States of Pyrimidine Nucleosides and Nucleotides Photochem. Photobiol. 1979, 30, 325-329
-
(1979)
Photochem. Photobiol.
, vol.30
, pp. 325-329
-
-
Salet, C.1
Bensasson, R.2
Becker, R.S.3
-
32
-
-
77952334627
-
Updated Branching Plane for Finding Conical Intersections without Coupling Derivative Vectors
-
Maeda, S.; Ohno, K.; Morokuma, K. Updated Branching Plane for Finding Conical Intersections without Coupling Derivative Vectors J. Chem. Theory Comput. 2010, 6, 1538-1545
-
(2010)
J. Chem. Theory Comput.
, vol.6
, pp. 1538-1545
-
-
Maeda, S.1
Ohno, K.2
Morokuma, K.3
-
33
-
-
43949151212
-
A Direct Method for the Location of the Lowest Energy Point on a Potential Surface Crossing
-
Bearpark, M. J.; Robb, M. A.; Schlegel, H. B. A Direct Method for the Location of the Lowest Energy Point on a Potential Surface Crossing Chem. Phys. Lett. 1994, 223, 269-274
-
(1994)
Chem. Phys. Lett.
, vol.223
, pp. 269-274
-
-
Bearpark, M.J.1
Robb, M.A.2
Schlegel, H.B.3
-
34
-
-
44449126227
-
New Algorithms for Optimizing and Linking Conical Intersection Points
-
Sicilia, F.; Blancafort, L.; Bearpark, M. J.; Robb, M. A. New Algorithms for Optimizing and Linking Conical Intersection Points J. Chem. Theory Comput. 2008, 4, 257-266
-
(2008)
J. Chem. Theory Comput.
, vol.4
, pp. 257-266
-
-
Sicilia, F.1
Blancafort, L.2
Bearpark, M.J.3
Robb, M.A.4
-
35
-
-
38749087611
-
Optimizing Conical Intersections without Derivative Coupling Vectors: Application to Multistate Multireference Second-Order Perturbation Theory (MS-CASPT2)
-
Levine, B. G.; Coe, J. D.; Martnez, T. J. Optimizing Conical Intersections without Derivative Coupling Vectors: Application to Multistate Multireference Second-Order Perturbation Theory (MS-CASPT2) J. Phys. Chem. B 2008, 112, 405-413
-
(2008)
J. Phys. Chem. B
, vol.112
, pp. 405-413
-
-
Levine, B.G.1
Coe, J.D.2
Martnez, T.J.3
-
36
-
-
4243553426
-
Density-Functional Exchange-Energy Approximation with Correct Asymptotic Behavior
-
Becke, A. D. Density-Functional Exchange-Energy Approximation with Correct Asymptotic Behavior Phys. Rev. A 1988, 38, 3098-3100
-
(1988)
Phys. Rev. A
, vol.38
, pp. 3098-3100
-
-
Becke, A.D.1
-
37
-
-
0345491105
-
Development of the Colle-Salvetti Correlation-Energy Formula into a Functional of the Electron Density
-
Lee, C.; Yang, W.; Parr, R. G. Development of the Colle-Salvetti Correlation-Energy Formula into a Functional of the Electron Density Phys. Rev. B 1988, 37, 785-789
-
(1988)
Phys. Rev. B
, vol.37
, pp. 785-789
-
-
Lee, C.1
Yang, W.2
Parr, R.G.3
-
38
-
-
44349166259
-
Nonadiabatic Deactiviation of 9 H -Adenine: A Comprehensive Picture Based on Mixed Quantum-Classical Dynamics
-
Barbatti, M.; Lischka, H. Nonadiabatic Deactiviation of 9 H -Adenine: A Comprehensive Picture Based on Mixed Quantum-Classical Dynamics J. Am. Chem. Soc. 2008, 130, 6831-6839
-
(2008)
J. Am. Chem. Soc.
, vol.130
, pp. 6831-6839
-
-
Barbatti, M.1
Lischka, H.2
-
39
-
-
77349087592
-
Polarizable Continuum Reaction-Field Solvation Models Affording Smooth Potential Energy Surfaces
-
Lange, A. W.; Herbert, J. M. Polarizable Continuum Reaction-Field Solvation Models Affording Smooth Potential Energy Surfaces J. Phys. Chem. Lett. 2010, 1, 556-561
-
(2010)
J. Phys. Chem. Lett.
, vol.1
, pp. 556-561
-
-
Lange, A.W.1
Herbert, J.M.2
-
40
-
-
78650877968
-
A Smooth, Non-Singular, and Faithful Discretization Scheme for Polarizable Continuum Models: The Switching/Gaussian Approach
-
Lange, A. W.; Herbert, J. M. A Smooth, Non-Singular, and Faithful Discretization Scheme for Polarizable Continuum Models: The Switching/Gaussian Approach J. Chem. Phys. 2010, 133, 244111:1-18
-
(2010)
J. Chem. Phys.
, vol.133
, pp. 2441111-2441118
-
-
Lange, A.W.1
Herbert, J.M.2
-
41
-
-
2442486484
-
A Growing String Method for Determining Transition States: Comparison to the Nudged Elastic Band and String Methods
-
Peters, B.; Heyden, A.; Bell, A. T.; Chakraborty, A. A Growing String Method for Determining Transition States: Comparison to the Nudged Elastic Band and String Methods J. Chem. Phys. 2004, 120, 7877-7886
-
(2004)
J. Chem. Phys.
, vol.120
, pp. 7877-7886
-
-
Peters, B.1
Heyden, A.2
Bell, A.T.3
Chakraborty, A.4
-
42
-
-
83755225749
-
Effcient Exploration of Reaction Paths via a Freezing String Method
-
Behn, A.; Zimmerman, P. M.; Bell, A. T.; Head-Gordon, M. Effcient Exploration of Reaction Paths via a Freezing String Method J. Chem. Phys. 2011, 135, 224108:1-9
-
(2011)
J. Chem. Phys.
, vol.135
, pp. 2241081-2241089
-
-
Behn, A.1
Zimmerman, P.M.2
Bell, A.T.3
Head-Gordon, M.4
-
43
-
-
59949101798
-
A Long-Range-Corrected Density Functional That Performs Well for Both Ground-State Properties and Time-Dependent Density Functional Theory Excitation Energies, Including Charge-Transfer Excited States
-
Rohrdanz, M. A.; Martins, K. M.; Herbert, J. M. A Long-Range-Corrected Density Functional That Performs Well for Both Ground-State Properties and Time-Dependent Density Functional Theory Excitation Energies, Including Charge-Transfer Excited States J. Chem. Phys. 2009, 130, 054112:1-8
-
(2009)
J. Chem. Phys.
, vol.130
, pp. 0541121-0541128
-
-
Rohrdanz, M.A.1
Martins, K.M.2
Herbert, J.M.3
-
44
-
-
70350251334
-
-
V. 6.3.1, a development of University of Karlsruhe and Forschungszentrum Karlsruhe GmbH, 1989-2007, TURBOMOLE GmbH, Germany
-
TURBOMOLE, V. 6.3.1, a development of University of Karlsruhe and Forschungszentrum Karlsruhe GmbH, 1989-2007, TURBOMOLE GmbH, Germany, 2007; available from http://www.turbomole.com.
-
(2007)
TURBOMOLE
-
-
-
45
-
-
33746563448
-
Advances in Methods and Algorithms in a Modern Quantum Chemistry Program Package
-
Shao, Y.; Fusti-Molnar, L.; Jung, Y.; Kussmann, J.; Ochsenfeld, C.; Brown, S. T.; Gilbert, A. T. B.; Slipchenko, L. V.; Levchenko, S. V.; O'Neill, D. P. Advances in Methods and Algorithms in a Modern Quantum Chemistry Program Package Phys. Chem. Chem. Phys. 2006, 8, 3172-3191
-
(2006)
Phys. Chem. Chem. Phys.
, vol.8
, pp. 3172-3191
-
-
Shao, Y.1
Fusti-Molnar, L.2
Jung, Y.3
Kussmann, J.4
Ochsenfeld, C.5
Brown, S.T.6
Gilbert, A.T.B.7
Slipchenko, L.V.8
Levchenko, S.V.9
O'Neill, D.P.10
-
47
-
-
0003038287
-
The Molecular Structures of Nucleosides and Nucleotides: Part 1. The Inuence of Protonation on the Geometries of Nucleic Acid Constituents
-
Taylor, R.; Kennard, O. The Molecular Structures of Nucleosides and Nucleotides: Part 1. The Inuence of Protonation on the Geometries of Nucleic Acid Constituents J. Mol. Struct. 1982, 78, 1-28
-
(1982)
J. Mol. Struct.
, vol.78
, pp. 1-28
-
-
Taylor, R.1
Kennard, O.2
-
48
-
-
34547256969
-
Quantum-Chemical Investigation of the Structures and Electronic Spectra of the Nucleic Acid Bases at the Coupled Cluster CC2 Level
-
Fleig, T.; Knecht, S.; Hättig, C. Quantum-Chemical Investigation of the Structures and Electronic Spectra of the Nucleic Acid Bases at the Coupled Cluster CC2 Level J. Phys. Chem. A 2007, 111, 5482-5491
-
(2007)
J. Phys. Chem. A
, vol.111
, pp. 5482-5491
-
-
Fleig, T.1
Knecht, S.2
Hättig, C.3
-
49
-
-
70449514366
-
Solvatochromatic Shifts of Uracil and Cytosine Using a Combined Multireference Conffguration Interaction/Molecular Dynamics Approach and the Fragment Molecular Orbital Method
-
Kistler, K. A.; Matsika, S. Solvatochromatic Shifts of Uracil and Cytosine Using a Combined Multireference Conffguration Interaction/Molecular Dynamics Approach and the Fragment Molecular Orbital Method J. Am. Chem. Soc. 2009, 113, 12396-12403
-
(2009)
J. Am. Chem. Soc.
, vol.113
, pp. 12396-12403
-
-
Kistler, K.A.1
Matsika, S.2
-
50
-
-
79955848229
-
Solvent-Induced Shifts in Electronic Spectra of Uracil
-
DeFusco, A.; Ivanic, J.; Schmidt, M. W.; Gordon, M. S. Solvent-Induced Shifts in Electronic Spectra of Uracil J. Phys. Chem. A 2011, 115, 4574-4582
-
(2011)
J. Phys. Chem. A
, vol.115
, pp. 4574-4582
-
-
Defusco, A.1
Ivanic, J.2
Schmidt, M.W.3
Gordon, M.S.4
-
51
-
-
84962419475
-
Solvatochromatic Shifts in Uracil: A Combined MD-QM/MM Study
-
Olsen, J. M.; Aidas, K.; Mikkelsen, K. V.; Kongsted, J. Solvatochromatic Shifts in Uracil: A Combined MD-QM/MM Study J. Chem. Theory Comput. 2009, 6, 249-256
-
(2009)
J. Chem. Theory Comput.
, vol.6
, pp. 249-256
-
-
Olsen, J.M.1
Aidas, K.2
Mikkelsen, K.V.3
Kongsted, J.4
-
52
-
-
77951954310
-
Ab Initio Investigation of the Methylation and Hydration Effects on the Electronic Spectra of Uracil and Thymine
-
Etinski, M.; Marian, C. M. Ab Initio Investigation of the Methylation and Hydration Effects on the Electronic Spectra of Uracil and Thymine Phys. Chem. Chem. Phys. 2010, 12, 4915-4923
-
(2010)
Phys. Chem. Chem. Phys.
, vol.12
, pp. 4915-4923
-
-
Etinski, M.1
Marian, C.M.2
-
53
-
-
33846341069
-
Unified Model for the Ultrafast Decay of Pyrimidine Nucleobases
-
Merchán, M.; González-Luque, R.; Climent, T.; Serrano-Andrés, L. Unified Model for the Ultrafast Decay of Pyrimidine Nucleobases J. Phys. Chem. B 2006, 110, 26471-26476
-
(2006)
J. Phys. Chem. B
, vol.110
, pp. 26471-26476
-
-
Merchán, M.1
González-Luque, R.2
Climent, T.3
Serrano-Andrés, L.4
-
54
-
-
77955751394
-
Spin-Adapted Open-Shell Random Phase Approximation and Time-Dependent Density Functional Theory. I
-
Li, Z.; Liu, W. Spin-Adapted Open-Shell Random Phase Approximation and Time-Dependent Density Functional Theory. I J. Chem. Phys. 2010, 133, 064106:1-22
-
(2010)
J. Chem. Phys.
, vol.133
, pp. 0641061-0641122
-
-
Li, Z.1
Liu, W.2
-
55
-
-
0000370363
-
Tensor Equations of Motion for the Excitations of Rotationally Invariant or Charge-Independent Systems
-
Rowe, D. J.; Ngo-Trong, C. Tensor Equations of Motion for the Excitations of Rotationally Invariant or Charge-Independent Systems Rev. Mod. Phys. 1975, 47, 471-485
-
(1975)
Rev. Mod. Phys.
, vol.47
, pp. 471-485
-
-
Rowe, D.J.1
Ngo-Trong, C.2
-
56
-
-
0000361692
-
Density-Matrix Representation of Nonadiabatic Couplings in Time-Dependent Density Functional (TDDFT) Theories
-
Chernyak, V.; Mukamel, S. Density-Matrix Representation of Nonadiabatic Couplings in Time-Dependent Density Functional (TDDFT) Theories J. Chem. Phys. 2000, 112, 3572-3579
-
(2000)
J. Chem. Phys.
, vol.112
, pp. 3572-3579
-
-
Chernyak, V.1
Mukamel, S.2
-
57
-
-
75749152064
-
First-Order Nonadiabatic Couplings from Time-Dependent Hybrid Density Functional Response Theory: Consistent Formalism, Implementation, and Performance
-
Send, R.; Furche, F. First-Order Nonadiabatic Couplings from Time-Dependent Hybrid Density Functional Response Theory: Consistent Formalism, Implementation, and Performance J. Chem. Phys. 2010, 132, 044107:1-12
-
(2010)
J. Chem. Phys.
, vol.132
, pp. 0441071-04410712
-
-
Send, R.1
Furche, F.2
|