-
1
-
-
0025303725
-
Nature of the Primary Photochemical Events in Rhodopsin and Bacteriorhodopsin
-
Birge, R. R. Nature of the Primary Photochemical Events in Rhodopsin and Bacteriorhodopsin Biochim. Biophys. Acta 1990, 1016, 293-327
-
(1990)
Biochim. Biophys. Acta
, vol.1016
, pp. 293-327
-
-
Birge, R.R.1
-
2
-
-
0026091595
-
The 1st Step in Vision - Femtosecond Isomerization of Rhodopsin
-
Schoenlein, R. W.; Peteanu, L. A.; Mathies, R. A.; Shank, C. V. The 1st Step in Vision-Femtosecond Isomerization of Rhodopsin Science 1991, 254, 412-415
-
(1991)
Science
, vol.254
, pp. 412-415
-
-
Schoenlein, R.W.1
Peteanu, L.A.2
Mathies, R.A.3
Shank, C.V.4
-
3
-
-
0023215761
-
Assignment of Fingerprint Vibrations in the Resonance Raman-Spectra of Rhodopsin, Isorhodopsin, and Bathorhodopsin - Implications for Chromophore Structure and Environment
-
Palings, I.; Pardoen, J. A.; Vandenberg, E.; Winkel, C.; Lugtenburg, J.; Mathies, R. A. Assignment of Fingerprint Vibrations in the Resonance Raman-Spectra of Rhodopsin, Isorhodopsin, and Bathorhodopsin-Implications for Chromophore Structure and Environment Biochemistry 1987, 26, 2544-2556
-
(1987)
Biochemistry
, vol.26
, pp. 2544-2556
-
-
Palings, I.1
Pardoen, J.A.2
Vandenberg, E.3
Winkel, C.4
Lugtenburg, J.5
Mathies, R.A.6
-
4
-
-
78650534062
-
Aborted Double Bicycle-Pedal Isomerization with Hydrogen Bond Breaking Is the Primary Event of Bacteriorhodopsin Proton Pumping
-
Altoe, P.; Cembran, A.; Olivucci, M.; Garavelli, M. Aborted Double Bicycle-Pedal Isomerization with Hydrogen Bond Breaking Is the Primary Event of Bacteriorhodopsin Proton Pumping Proc. Natl. Acad. Sci. U.S.A. 2010, 107, 20172-20177
-
(2010)
Proc. Natl. Acad. Sci. U.S.A.
, vol.107
, pp. 20172-20177
-
-
Altoe, P.1
Cembran, A.2
Olivucci, M.3
Garavelli, M.4
-
5
-
-
77957118887
-
Conical Intersection Dynamics of the Primary Photoisomerization Event in Vision
-
Polli, D.; Altoe, P.; Weingart, O.; Spillane, K. M.; Manzoni, C.; Brida, D.; Tomasello, G.; Orlandi, G.; Kukura, P.; Mathies, R. A. Conical Intersection Dynamics of the Primary Photoisomerization Event in Vision Nature 2010, 467, 440-443
-
(2010)
Nature
, vol.467
, pp. 440-443
-
-
Polli, D.1
Altoe, P.2
Weingart, O.3
Spillane, K.M.4
Manzoni, C.5
Brida, D.6
Tomasello, G.7
Orlandi, G.8
Kukura, P.9
Mathies, R.A.10
-
6
-
-
0017251977
-
Bicycle-Pedal Model for 1st Step in Vision Process
-
Warshel, A. Bicycle-Pedal Model for 1st Step in Vision Process Nature 1976, 260, 679-683
-
(1976)
Nature
, vol.260
, pp. 679-683
-
-
Warshel, A.1
-
7
-
-
0001690835
-
Photochemistry of Polyenes. 23. Application of the H.T.-N Mechanism of Photoisomerization to the Photocycles of Bacteriorhodopsin - A Model Study
-
Liu, R. S. H.; Mead, D.; Asato, A. E. Photochemistry of Polyenes. 23. Application of the H.T.-N Mechanism of Photoisomerization to the Photocycles of Bacteriorhodopsin-A Model Study J. Am. Chem. Soc. 1985, 107, 6609-6614
-
(1985)
J. Am. Chem. Soc.
, vol.107
, pp. 6609-6614
-
-
Liu, R.S.H.1
Mead, D.2
Asato, A.E.3
-
8
-
-
0035813718
-
Examples of Hula-Twist in Photochemical Cis-Trans Isomerization
-
Liu, R. S. H.; Hammond, G. S. Examples of Hula-Twist in Photochemical Cis-Trans Isomerization Chem.-Eur. J. 2001, 7, 4536-4544
-
(2001)
Chem. - Eur. J.
, vol.7
, pp. 4536-4544
-
-
Liu, R.S.H.1
Hammond, G.S.2
-
9
-
-
79952601991
-
The Ultrafast Photoisomerizations of Rhodopsin and Bathorhodopsin Are Modulated by Bond Length Alternation and HOOP Driven Electronic Effects
-
Schapiro, I.; Ryazantsev, M. N.; Frutos, L. M.; Ferre, N.; Lindh, R.; Olivucci, M. The Ultrafast Photoisomerizations of Rhodopsin and Bathorhodopsin Are Modulated by Bond Length Alternation and HOOP Driven Electronic Effects J. Am. Chem. Soc. 2011, 133, 3354-3364
-
(2011)
J. Am. Chem. Soc.
, vol.133
, pp. 3354-3364
-
-
Schapiro, I.1
Ryazantsev, M.N.2
Frutos, L.M.3
Ferre, N.4
Lindh, R.5
Olivucci, M.6
-
10
-
-
0242417585
-
Relationship between Photoisomerization Path and Intersection Space in a Retinal Chromophore Model
-
Migani, A.; Robb, M. A.; Olivucci, M. Relationship between Photoisomerization Path and Intersection Space in a Retinal Chromophore Model J. Am. Chem. Soc. 2003, 125, 2804-2808
-
(2003)
J. Am. Chem. Soc.
, vol.125
, pp. 2804-2808
-
-
Migani, A.1
Robb, M.A.2
Olivucci, M.3
-
11
-
-
10444237332
-
Counterion Controlled Photoisomerization of Retinal Chromophore Models: A Computational Investigation
-
Cembran, A.; Bernardi, F.; Olivucci, M.; Garavelli, M. Counterion Controlled Photoisomerization of Retinal Chromophore Models: A Computational Investigation J. Am. Chem. Soc. 2004, 126, 16018-16037
-
(2004)
J. Am. Chem. Soc.
, vol.126
, pp. 16018-16037
-
-
Cembran, A.1
Bernardi, F.2
Olivucci, M.3
Garavelli, M.4
-
12
-
-
14844348202
-
Calculating Absorption Shifts for Retinal Proteins: Computational Challenges
-
Wanko, M.; Hoffmann, M.; Strodet, P.; Koslowski, A.; Thiel, W.; Neese, F.; Frauenheim, T.; Elstner, M. Calculating Absorption Shifts for Retinal Proteins: Computational Challenges J. Phys. Chem. B 2005, 109, 3606-3615
-
(2005)
J. Phys. Chem. B
, vol.109
, pp. 3606-3615
-
-
Wanko, M.1
Hoffmann, M.2
Strodet, P.3
Koslowski, A.4
Thiel, W.5
Neese, F.6
Frauenheim, T.7
Elstner, M.8
-
13
-
-
33744920860
-
1 Surface under Isolated Condition by the Complete Active Space Self-Consistent Field Theory
-
1 Surface under Isolated Condition by the Complete Active Space Self-Consistent Field Theory Chem. Phys. Lett. 2006, 424, 374-378
-
(2006)
Chem. Phys. Lett.
, vol.424
, pp. 374-378
-
-
Sumita, M.1
Saito, K.2
-
14
-
-
34848898125
-
Stairway to the Conical Intersection: A Computational Study of the Retinal Isomerization
-
Send, R.; Sundholm, D. Stairway to the Conical Intersection: A Computational Study of the Retinal Isomerization J. Phys. Chem. A 2007, 111, 8766-8773
-
(2007)
J. Phys. Chem. A
, vol.111
, pp. 8766-8773
-
-
Send, R.1
Sundholm, D.2
-
15
-
-
34248214178
-
Photochemistry of Visual Pigment Chromophore Models by ab Initio Molecular Dynamics
-
Weingart, O.; Schapiro, I.; Buss, V. Photochemistry of Visual Pigment Chromophore Models by ab Initio Molecular Dynamics J. Phys. Chem. B 2007, 111, 3782-3788
-
(2007)
J. Phys. Chem. B
, vol.111
, pp. 3782-3788
-
-
Weingart, O.1
Schapiro, I.2
Buss, V.3
-
16
-
-
34447622847
-
The On-the-Fly Surface-Hopping Program System Newton-X: Application to ab Initio Simulation of the Nonadiabatic Photodynamics of Benchmark Systems
-
Barbatti, M.; Granucci, G.; Persico, M.; Ruckenbauer, M.; Vazdar, M.; Eckert-Maksic, M.; Lischka, H. The On-the-Fly Surface-Hopping Program System Newton-X: Application to ab Initio Simulation of the Nonadiabatic Photodynamics of Benchmark Systems J. Photochem. Photobiol., A 2007, 190, 228-240
-
(2007)
J. Photochem. Photobiol., A
, vol.190
, pp. 228-240
-
-
Barbatti, M.1
Granucci, G.2
Persico, M.3
Ruckenbauer, M.4
Vazdar, M.5
Eckert-Maksic, M.6
Lischka, H.7
-
17
-
-
42049090202
-
Nonadiabatic Excited-State Dynamics of Polar Π-Systems and Related Model Compounds of Biological Relevance
-
Barbatti, M.; Ruckenbauer, M.; Szymczak, J. J.; Aquino, A. J. A.; Lischka, H. Nonadiabatic Excited-State Dynamics of Polar Π-Systems and Related Model Compounds of Biological Relevance Phys. Chem. Chem. Phys. 2008, 10, 482-494
-
(2008)
Phys. Chem. Chem. Phys.
, vol.10
, pp. 482-494
-
-
Barbatti, M.1
Ruckenbauer, M.2
Szymczak, J.J.3
Aquino, A.J.A.4
Lischka, H.5
-
18
-
-
58149166708
-
Mechanism of Ultrafast Photodecay in Restricted Motions in Protonated Schiff Bases: The Pentadieniminium Cation
-
Szymczak, J. J.; Barbatti, M.; Lischka, H. Mechanism of Ultrafast Photodecay in Restricted Motions in Protonated Schiff Bases: The Pentadieniminium Cation J. Chem. Theory Comput. 2008, 4, 1189-1199
-
(2008)
J. Chem. Theory Comput.
, vol.4
, pp. 1189-1199
-
-
Szymczak, J.J.1
Barbatti, M.2
Lischka, H.3
-
20
-
-
33750277808
-
Excited-State Properties and Environmental Effects for Protonated Schiff Bases: A Theoretical Study
-
Aquino, A. J. A.; Barbatti, M.; Lischka, H. Excited-State Properties and Environmental Effects for Protonated Schiff Bases: A Theoretical Study ChemPhysChem 2006, 7, 2089-2096
-
(2006)
ChemPhysChem
, vol.7
, pp. 2089-2096
-
-
Aquino, A.J.A.1
Barbatti, M.2
Lischka, H.3
-
21
-
-
70350381536
-
Is the Photoinduced Isomerization in Retinal Protonated Schiff Bases a Single- or Double-Torsional Process?
-
Szymczak, J. J.; Barbatti, M.; Lischka, H. Is the Photoinduced Isomerization in Retinal Protonated Schiff Bases a Single- or Double-Torsional Process? J. Phys. Chem. A 2009, 113, 11907-11918
-
(2009)
J. Phys. Chem. A
, vol.113
, pp. 11907-11918
-
-
Szymczak, J.J.1
Barbatti, M.2
Lischka, H.3
-
22
-
-
67349255251
-
Assessment of Semiempirical Methods for the Photoisomerisation of a Protonated Schiff Base
-
Keal, T. W.; Wanko, M.; Thiel, W. Assessment of Semiempirical Methods for the Photoisomerisation of a Protonated Schiff Base Theor. Chem. Acc. 2009, 123, 145-156
-
(2009)
Theor. Chem. Acc.
, vol.123
, pp. 145-156
-
-
Keal, T.W.1
Wanko, M.2
Thiel, W.3
-
23
-
-
77955742636
-
Conical Intersections of Free Energy Surfaces in Solution: Effect of Electron Correlation on a Protonated Schiff Base in Methanol Solution
-
Mori, T.; Nakano, K.; Kato, S. Conical Intersections of Free Energy Surfaces in Solution: Effect of Electron Correlation on a Protonated Schiff Base in Methanol Solution J. Chem. Phys. 2010, 133, 064107
-
(2010)
J. Chem. Phys.
, vol.133
, pp. 064107
-
-
Mori, T.1
Nakano, K.2
Kato, S.3
-
24
-
-
77951117737
-
Photoisomerization of Model Retinal Chromophores: Insight from Quantum Monte Carlo and Multiconfigurational Perturbation Theory
-
Valsson, O.; Filippi, C. Photoisomerization of Model Retinal Chromophores: Insight from Quantum Monte Carlo and Multiconfigurational Perturbation Theory J. Chem. Theory Comput. 2010, 6, 1275-1292
-
(2010)
J. Chem. Theory Comput.
, vol.6
, pp. 1275-1292
-
-
Valsson, O.1
Filippi, C.2
-
25
-
-
84869024856
-
Dynamic Electron Correlation Effects on the Ground State Potential Energy Surface of a Retinal Chromophore Model
-
Gozem, S.; Huntress, M.; Schapiro, I.; Lindh, R.; Granovsky, A. A.; Angeli, C.; Olivucci, M. Dynamic Electron Correlation Effects on the Ground State Potential Energy Surface of a Retinal Chromophore Model J. Chem. Theory Comput. 2012, 8, 4069-4080
-
(2012)
J. Chem. Theory Comput.
, vol.8
, pp. 4069-4080
-
-
Gozem, S.1
Huntress, M.2
Schapiro, I.3
Lindh, R.4
Granovsky, A.A.5
Angeli, C.6
Olivucci, M.7
-
26
-
-
84867558157
-
Sampling Excited State Dynamics: Influence of HOOP Mode Excitations in a Retinal Model
-
Klaffki, N.; Weingart, O.; Garavelli, M.; Spohr, E. Sampling Excited State Dynamics: Influence of HOOP Mode Excitations in a Retinal Model Phys. Chem. Chem. Phys. 2012, 14, 14299-14305
-
(2012)
Phys. Chem. Chem. Phys.
, vol.14
, pp. 14299-14305
-
-
Klaffki, N.1
Weingart, O.2
Garavelli, M.3
Spohr, E.4
-
27
-
-
0345713551
-
Hybrid Models for Combined Quantum Mechanical and Molecular Mechanical Approaches
-
Bakowies, D.; Thiel, W. Hybrid Models for Combined Quantum Mechanical and Molecular Mechanical Approaches J. Phys. Chem. 1996, 100, 10580-10594
-
(1996)
J. Phys. Chem.
, vol.100
, pp. 10580-10594
-
-
Bakowies, D.1
Thiel, W.2
-
28
-
-
0012576082
-
Hybrid Quantum Mechanics/Molecular Mechanics
-
In; Grotendorst, J. John von Neumann Institute for Computing: Jülich, Germany, Vol. - 305
-
Sherwood, P. Hybrid Quantum Mechanics/Molecular Mechanics. In Modern Methods and Algorithms of Quantum Chemistry; Grotendorst, J., Ed.; John von Neumann Institute for Computing: Jülich, Germany, 2000; Vol. 3; pp 285-305.
-
(2000)
Modern Methods and Algorithms of Quantum Chemistry
, vol.3
, pp. 285
-
-
Sherwood, P.1
-
29
-
-
33846570818
-
QM/MM: What Have We Learned, Where Are We, and Where Do We Go from Here?
-
Lin, H.; Truhlar, D. G. QM/MM: What Have We Learned, Where Are We, and Where Do We Go from Here? Theor. Chem. Acc. 2007, 117, 185-199
-
(2007)
Theor. Chem. Acc.
, vol.117
, pp. 185-199
-
-
Lin, H.1
Truhlar, D.G.2
-
30
-
-
0036930078
-
Molecular Dynamics Investigation of Primary Photoinduced Events in the Activation of Rhodopsin
-
Saam, J.; Tajkhorshid, E.; Hayashi, S.; Schulten, K. Molecular Dynamics Investigation of Primary Photoinduced Events in the Activation of Rhodopsin Biophys. J. 2002, 83, 3097-3112
-
(2002)
Biophys. J.
, vol.83
, pp. 3097-3112
-
-
Saam, J.1
Tajkhorshid, E.2
Hayashi, S.3
Schulten, K.4
-
31
-
-
5644259862
-
Environmental Effects on a Conical Intersection: A Model Study
-
Burghardt, I.; Cederbaum, L. S.; Hynes, J. T. Environmental Effects on a Conical Intersection: A Model Study Faraday Discuss. 2004, 127, 395-411
-
(2004)
Faraday Discuss.
, vol.127
, pp. 395-411
-
-
Burghardt, I.1
Cederbaum, L.S.2
Hynes, J.T.3
-
32
-
-
9644268018
-
A Molecular Spring for Vision
-
Rohrig, U. F.; Guidoni, L.; Laio, A.; Frank, I.; Rothlisberger, U. A Molecular Spring for Vision J. Am. Chem. Soc. 2004, 126, 15328-15329
-
(2004)
J. Am. Chem. Soc.
, vol.126
, pp. 15328-15329
-
-
Rohrig, U.F.1
Guidoni, L.2
Laio, A.3
Frank, I.4
Rothlisberger, U.5
-
33
-
-
33846065828
-
Origin of Spectral Tuning in Rhodopsin - It Is Not the Binding Pocket
-
Sekharan, S.; Sugihara, M.; Buss, V. Origin of Spectral Tuning in Rhodopsin-It Is Not the Binding Pocket Angew. Chem., Int. Ed. 2007, 46, 269-271
-
(2007)
Angew. Chem., Int. Ed.
, vol.46
, pp. 269-271
-
-
Sekharan, S.1
Sugihara, M.2
Buss, V.3
-
34
-
-
0035846382
-
Nature of the Surface Crossing Process in Bacteriorhodopsin: Computer Simulations of the Quantum Dynamics of the Primary Photochemical Event
-
Warshel, A.; Chu, Z. T. Nature of the Surface Crossing Process in Bacteriorhodopsin: Computer Simulations of the Quantum Dynamics of the Primary Photochemical Event J. Phys. Chem. B 2001, 105, 9857-9871
-
(2001)
J. Phys. Chem. B
, vol.105
, pp. 9857-9871
-
-
Warshel, A.1
Chu, Z.T.2
-
35
-
-
33747787695
-
Color Tuning in Rhodopsins: The Mechanism for the Spectral Shift between Bacteriorhodopsin and Sensory Rhodopsin II
-
Hoffmann, M.; Wanko, M.; Strodel, P.; Konig, P. H.; Frauenheim, T.; Schulten, K.; Thiel, W.; Tajkhorshid, E.; Elstner, M. Color Tuning in Rhodopsins: The Mechanism for the Spectral Shift between Bacteriorhodopsin and Sensory Rhodopsin II J. Am. Chem. Soc. 2006, 128, 10808-10818
-
(2006)
J. Am. Chem. Soc.
, vol.128
, pp. 10808-10818
-
-
Hoffmann, M.1
Wanko, M.2
Strodel, P.3
Konig, P.H.4
Frauenheim, T.5
Schulten, K.6
Thiel, W.7
Tajkhorshid, E.8
Elstner, M.9
-
36
-
-
0038390595
-
Conical Intersections in Solution: A QM/MM Study Using Floating Occupation Semiempirical Configuration Interaction Wave Functions
-
Toniolo, A.; Granucci, G.; Martínez, T. J. Conical Intersections in Solution: A QM/MM Study Using Floating Occupation Semiempirical Configuration Interaction Wave Functions J. Phys. Chem. A 2003, 107, 3822-3830
-
(2003)
J. Phys. Chem. A
, vol.107
, pp. 3822-3830
-
-
Toniolo, A.1
Granucci, G.2
Martínez, T.J.3
-
37
-
-
1842502916
-
Photoactivation of the Photoactive Yellow Protein: Why Photon Absorption Triggers a Trans-to-Cis Isomerization of the Chromophore in the Protein
-
Groenhof, G.; Bouxin-Cademartory, M.; Hess, B.; deVisser, S. P.; Berendsen, H. J. C.; Olivucci, M.; Mark, A. E.; Robb, M. A. Photoactivation of the Photoactive Yellow Protein: Why Photon Absorption Triggers a Trans-to-Cis Isomerization of the Chromophore in the Protein J. Am. Chem. Soc. 2004, 126, 4228-4233
-
(2004)
J. Am. Chem. Soc.
, vol.126
, pp. 4228-4233
-
-
Groenhof, G.1
Bouxin-Cademartory, M.2
Hess, B.3
Devisser, S.P.4
Berendsen, H.J.C.5
Olivucci, M.6
Mark, A.E.7
Robb, M.A.8
-
38
-
-
34249930039
-
Tracking the Excited-State Time Evolution of the Visual Pigment with Multiconfigurational Quantum Chemistry
-
Frutos, L. M.; Andruniow, T.; Santoro, F.; Ferre, N.; Olivucci, M. Tracking the Excited-State Time Evolution of the Visual Pigment with Multiconfigurational Quantum Chemistry Proc. Natl. Acad. Sci. U.S.A. 2007, 104, 7764-7769
-
(2007)
Proc. Natl. Acad. Sci. U.S.A.
, vol.104
, pp. 7764-7769
-
-
Frutos, L.M.1
Andruniow, T.2
Santoro, F.3
Ferre, N.4
Olivucci, M.5
-
39
-
-
44749086742
-
The Photoisomerization of a Peptidic Derivative of Azobenzene: A Nonadiabatic Dynamics Simulation of a Supramolecular System
-
Ciminelli, C.; Granucci, G.; Persico, M. The Photoisomerization of a Peptidic Derivative of Azobenzene: A Nonadiabatic Dynamics Simulation of a Supramolecular System Chem. Phys. 2008, 349, 325-333
-
(2008)
Chem. Phys.
, vol.349
, pp. 325-333
-
-
Ciminelli, C.1
Granucci, G.2
Persico, M.3
-
40
-
-
58849143440
-
Photochemical Reaction Dynamics of the Primary Event of Vision Studied by Means of a Hybrid Molecular Simulation
-
Hayashi, S.; Taikhorshid, E.; Schulten, K. Photochemical Reaction Dynamics of the Primary Event of Vision Studied by Means of a Hybrid Molecular Simulation Biophys. J. 2009, 96, 403-416
-
(2009)
Biophys. J.
, vol.96
, pp. 403-416
-
-
Hayashi, S.1
Taikhorshid, E.2
Schulten, K.3
-
41
-
-
79959808720
-
QM/MM Nonadiabatic Decay Dynamics of 9 H -Adenine in Aqueous Solution
-
Zhenggang, L.; You, L.; Fabiano, E.; Thiel, W. QM/MM Nonadiabatic Decay Dynamics of 9 H -Adenine in Aqueous Solution ChemPhysChem 2011, 12, 1989-1998
-
(2011)
ChemPhysChem
, vol.12
, pp. 1989-1998
-
-
Zhenggang, L.1
You, L.2
Fabiano, E.3
Thiel, W.4
-
42
-
-
43049165304
-
Implementation of ab Initio Multiple Spawning in the Molpro Quantum Chemistry Package
-
Levine, B. G.; Coe, J. D.; Virshup, A. M.; Martinez, T. J. Implementation of ab Initio Multiple Spawning in the Molpro Quantum Chemistry Package Chem. Phys. 2008, 347, 3-16
-
(2008)
Chem. Phys.
, vol.347
, pp. 3-16
-
-
Levine, B.G.1
Coe, J.D.2
Virshup, A.M.3
Martinez, T.J.4
-
43
-
-
75249099972
-
Nonadiabatic Hybrid Quantum and Molecular Mechanic Simulations of Azobenzene Photoswitching in Bulk Liquid Environment
-
Bockmann, M.; Doltsinis, N. L.; Marx, D. Nonadiabatic Hybrid Quantum and Molecular Mechanic Simulations of Azobenzene Photoswitching in Bulk Liquid Environment J. Phys. Chem. A 2010, 114, 745-754
-
(2010)
J. Phys. Chem. A
, vol.114
, pp. 745-754
-
-
Bockmann, M.1
Doltsinis, N.L.2
Marx, D.3
-
44
-
-
65249085122
-
Photodynamics in Complex Environments: Ab Initio Multiple Spawning Quantum Mechanical/Molecular Mechanical Dynamics
-
Virshup, A. M.; Punwong, C.; Pogorelov, T. V.; Lindquist, B. A.; Ko, C.; Martinez, T. J. Photodynamics in Complex Environments: Ab Initio Multiple Spawning Quantum Mechanical/Molecular Mechanical Dynamics J. Phys. Chem. B 2009, 113, 3280-3291
-
(2009)
J. Phys. Chem. B
, vol.113
, pp. 3280-3291
-
-
Virshup, A.M.1
Punwong, C.2
Pogorelov, T.V.3
Lindquist, B.A.4
Ko, C.5
Martinez, T.J.6
-
45
-
-
84875821189
-
-
Newton-X: A Package for Newtonian Dynamics Close to the Crossing Seam.
-
Barbatti, M.; Lischka, H.; Granucci, G.; Persico, M.; Ruckenbauer, M.; Pittner, J.; Plasser, F. Newton-X: A Package for Newtonian Dynamics Close to the Crossing Seam. www.newtonx.org (2011).
-
(2011)
-
-
Barbatti, M.1
Lischka, H.2
Granucci, G.3
Persico, M.4
Ruckenbauer, M.5
Pittner, J.6
Plasser, F.7
-
46
-
-
77954018078
-
Nonadiabatic Excited-State Dynamics with Hybrid ab Initio Quantum-Mechanical/Molecular-Mechanical Methods: Solvation of the Pentadieniminium Cation in Apolar Media
-
Ruckenbauer, M.; Barbatti, M.; Muller, T.; Lischka, H. Nonadiabatic Excited-State Dynamics with Hybrid ab Initio Quantum-Mechanical/Molecular- Mechanical Methods: Solvation of the Pentadieniminium Cation in Apolar Media J. Phys. Chem. A 2010, 114, 6757-6765
-
(2010)
J. Phys. Chem. A
, vol.114
, pp. 6757-6765
-
-
Ruckenbauer, M.1
Barbatti, M.2
Muller, T.3
Lischka, H.4
-
47
-
-
77953625085
-
Does Stacking Restrain the Photodynamics of Individual Nucleobases?
-
Nachtigallova, D.; Zeleny, T.; Ruckenbauer, M.; Muller, T.; Barbatti, M.; Hobza, P.; Lischka, H. Does Stacking Restrain the Photodynamics of Individual Nucleobases? J. Am. Chem. Soc. 2010, 132, 8261-8263
-
(2010)
J. Am. Chem. Soc.
, vol.132
, pp. 8261-8263
-
-
Nachtigallova, D.1
Zeleny, T.2
Ruckenbauer, M.3
Muller, T.4
Barbatti, M.5
Hobza, P.6
Lischka, H.7
-
48
-
-
79958026731
-
Photodynamics of the Adenine Model 4-Aminopyrimidine Embedded within Double Strand of DNA
-
Zeleny, T.; Hobza, P.; Nachtigallova, D.; Ruckenbauer, M.; Lischka, H. Photodynamics of the Adenine Model 4-Aminopyrimidine Embedded within Double Strand of DNA Collect. Czech. Chem. Commun. 2011, 76, 631-643
-
(2011)
Collect. Czech. Chem. Commun.
, vol.76
, pp. 631-643
-
-
Zeleny, T.1
Hobza, P.2
Nachtigallova, D.3
Ruckenbauer, M.4
Lischka, H.5
-
49
-
-
84865427428
-
Strikingly Different Effects of Hydrogen Bonding on the Photodynamics of Individual Nucleobases in DNA: Comparison of Guanine and Cytosine
-
Zeleny, T.; Ruckenbauer, M.; Aquino, A. J. A.; Muller, T.; Lankas, F.; Drsata, T.; Hase, W. L.; Nachtigallova, D.; Lischka, H. Strikingly 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
-
-
Zeleny, T.1
Ruckenbauer, M.2
Aquino, A.J.A.3
Muller, T.4
Lankas, F.5
Drsata, T.6
Hase, W.L.7
Nachtigallova, D.8
Lischka, H.9
-
50
-
-
77957912073
-
Matrix-Controlled Photofragmentation of Formamide: Dynamics Simulation in Argon by Nonadiabatic QM/MM Method
-
Eckert-Maksic, M.; Vazdar, M.; Ruckenbauer, M.; Barbatti, M.; Muller, T.; Lischka, H. Matrix-Controlled Photofragmentation of Formamide: Dynamics Simulation in Argon by Nonadiabatic QM/MM Method Phys. Chem. Chem. Phys. 2010, 12, 12719-12726
-
(2010)
Phys. Chem. Chem. Phys.
, vol.12
, pp. 12719-12726
-
-
Eckert-Maksic, M.1
Vazdar, M.2
Ruckenbauer, M.3
Barbatti, M.4
Muller, T.5
Lischka, H.6
-
51
-
-
33750304287
-
Excited-State Charge Transfer at a Conical Intersection: Effects of an Environment
-
Burghardt, I.; Hynes, J. T. Excited-State Charge Transfer at a Conical Intersection: Effects of an Environment J. Phys. Chem. A 2006, 110, 11411-11423
-
(2006)
J. Phys. Chem. A
, vol.110
, pp. 11411-11423
-
-
Burghardt, I.1
Hynes, J.T.2
-
52
-
-
33645757034
-
Conical Intersections in Solution: Non-Equilibrium versus Equilibrium Solvation
-
Spezia, R.; Burghardt, I.; Hynes, J. T. Conical Intersections in Solution: Non-Equilibrium versus Equilibrium Solvation Mol. Phys. 2006, 104, 903-914
-
(2006)
Mol. Phys.
, vol.104
, pp. 903-914
-
-
Spezia, R.1
Burghardt, I.2
Hynes, J.T.3
-
53
-
-
84855857550
-
Multiconfiguration Self-Consistent Field and Multireference Configuration Interaction Methods and Applications
-
Szalay, P. G.; Muller, T.; Gidofalvi, G.; Lischka, H.; Shepard, R. Multiconfiguration Self-Consistent Field and Multireference Configuration Interaction Methods and Applications Chem. Rev. 2012, 112, 108-181
-
(2012)
Chem. Rev.
, vol.112
, pp. 108-181
-
-
Szalay, P.G.1
Muller, T.2
Gidofalvi, G.3
Lischka, H.4
Shepard, R.5
-
54
-
-
0347170005
-
Self-Consistent Molecular-Orbital Methods. 12. Further Extensions of Gaussian-Type Basis Sets for Use in Molecular-Orbital Studies of Organic-Molecules
-
Hehre, W. J.; Ditchfield, R.; Pople, J. A. Self-Consistent Molecular-Orbital Methods. 12. Further Extensions of Gaussian-Type Basis Sets for Use in Molecular-Orbital Studies of Organic-Molecules J. Chem. Phys. 1972, 56, 2257-2261
-
(1972)
J. Chem. Phys.
, vol.56
, pp. 2257-2261
-
-
Hehre, W.J.1
Ditchfield, R.2
Pople, J.A.3
-
55
-
-
84987058929
-
Variational Configuration Interaction Methods and Comparison with Perturbation-Theory
-
Pople, J. A.; Seeger, R.; Krishnan, R. Variational Configuration Interaction Methods and Comparison with Perturbation-Theory Int. J. Quantum Chem. 1977, 149-163
-
(1977)
Int. J. Quantum Chem.
, pp. 149-163
-
-
Pople, J.A.1
Seeger, R.2
Krishnan, R.3
-
56
-
-
0000347429
-
The Analytic Gradient Method for Configuration Interaction Wave Functions
-
In; Yarkony, D. R. World Scientific: Singapore, Vol.
-
Shepard, R. The Analytic Gradient Method for Configuration Interaction Wave Functions. In Modern Electronic Structure Theory; Yarkony, D. R., Ed.; World Scientific: Singapore, 1995; Vol. 1, p 345.
-
(1995)
Modern Electronic Structure Theory
, vol.1
, pp. 345
-
-
Shepard, R.1
-
57
-
-
0042786508
-
Development of an All-Atom Force Field for Heterocycles. Properties of Liquid Pyridine and Diazenes
-
Jorgensen, W. L.; McDonald, N. A. Development of an All-Atom Force Field for Heterocycles. Properties of Liquid Pyridine and Diazenes THEOCHEM: J. Mol. Struct. 1998, 424, 145-155
-
(1998)
THEOCHEM: J. Mol. Struct.
, vol.424
, pp. 145-155
-
-
Jorgensen, W.L.1
McDonald, N.A.2
-
58
-
-
0035111450
-
High-Level Multireference Methods in the Quantum-Chemistry Program System Columbus: Analytic MR-CISD and MR-AQCC Gradients and MR-AQCC-LRT for Excited States, GUGA Spin-Orbit CI and Parallel CI Density
-
Lischka, H.; Shepard, R.; Pitzer, R. M.; Shavitt, I.; Dallos, M.; Müller, T.; Szalay, P. G.; Seth, M.; Kedziora, G. S.; Yabushita, S. High-Level Multireference Methods in the Quantum-Chemistry Program System Columbus: Analytic MR-CISD and MR-AQCC Gradients and MR-AQCC-LRT for Excited States, GUGA Spin-Orbit CI and Parallel CI Density Phys. Chem. Chem. Phys. 2001, 3, 664-673
-
(2001)
Phys. Chem. Chem. Phys.
, vol.3
, pp. 664-673
-
-
Lischka, H.1
Shepard, R.2
Pitzer, R.M.3
Shavitt, I.4
Dallos, M.5
Müller, T.6
Szalay, P.G.7
Seth, M.8
Kedziora, G.S.9
Yabushita, S.10
-
59
-
-
0003498752
-
-
et al. release 7.0.
-
Lischka, H.; Shepard, R.; Shavitt, I.; Pitzer, R. M.; Dallos, M.; Mueller, T.; Szalay, P. G.; Brown, F. B.; Ahlrichs, R.; Boehm, H. J.; et al. COLUMBUS, an ab Initio Electronic Structure Program, release 7.0; 2012.
-
(2012)
COLUMBUS, An Ab Initio Electronic Structure Program
-
-
Lischka, H.1
Shepard, R.2
Shavitt, I.3
Pitzer, R.M.4
Dallos, M.5
Mueller, T.6
Szalay, P.G.7
Brown, F.B.8
Ahlrichs, R.9
Boehm, H.J.10
-
60
-
-
84907549145
-
New Implementation of the Graphical Unitary-Group Approach for Multi-Reference Direct Configuration-Interaction Calculations
-
Lischka, H.; Shepard, R.; Brown, F. B.; Shavitt, I. New Implementation of the Graphical Unitary-Group Approach for Multi-Reference Direct Configuration-Interaction Calculations Int. J. Quantum Chem. 1981, S15, 91-100
-
(1981)
Int. J. Quantum Chem.
, vol.15
, pp. 91-100
-
-
Lischka, H.1
Shepard, R.2
Brown, F.B.3
Shavitt, I.4
-
61
-
-
2342640223
-
Analytic Evaluation of Nonadiabatic Coupling Terms at the MR-CI Level. II. Minima on the Crossing Seam: Formaldehyde and the Photodimerization of Ethylene
-
Dallos, M.; Lischka, H.; Shepard, R.; Yarkony, D. R.; Szalay, P. G. Analytic Evaluation of Nonadiabatic Coupling Terms at the MR-CI Level. II. Minima on the Crossing Seam: Formaldehyde and the Photodimerization of Ethylene J. Chem. Phys. 2004, 120, 7330-7339
-
(2004)
J. Chem. Phys.
, vol.120
, pp. 7330-7339
-
-
Dallos, M.1
Lischka, H.2
Shepard, R.3
Yarkony, D.R.4
Szalay, P.G.5
-
62
-
-
0037054683
-
Analytic MRCI Gradient for Excited States: Formalism and Application to the n-pi* Valence- and n-(3s,3p) Rydberg States of Formaldehyde
-
Lischka, H.; Dallos, M.; Shepard, R. Analytic MRCI Gradient for Excited States: Formalism and Application to the n-pi* Valence- and n-(3s,3p) Rydberg States of Formaldehyde Mol. Phys. 2002, 100, 1647-1658
-
(2002)
Mol. Phys.
, vol.100
, pp. 1647-1658
-
-
Lischka, H.1
Dallos, M.2
Shepard, R.3
-
63
-
-
2342537103
-
Analytic Evaluation of Nonadiabatic Coupling Terms at the MR-CI Level. I. Formalism
-
Lischka, H.; Dallos, M.; Szalay, P. G.; Yarkony, D. R.; Shepard, R. Analytic Evaluation of Nonadiabatic Coupling Terms at the MR-CI Level. I. Formalism J. Chem. Phys. 2004, 120, 7322-7329
-
(2004)
J. Chem. Phys.
, vol.120
, pp. 7322-7329
-
-
Lischka, H.1
Dallos, M.2
Szalay, P.G.3
Yarkony, D.R.4
Shepard, R.5
-
64
-
-
77954443001
-
A General Multireference Configuration-Interaction Gradient Program
-
Shepard, R.; Lischka, H.; Szalay, P. G.; Kovar, T.; Ernzerhof, M. A General Multireference Configuration-Interaction Gradient Program J. Chem. Phys. 1992, 96, 2085-2098
-
(1992)
J. Chem. Phys.
, vol.96
, pp. 2085-2098
-
-
Shepard, R.1
Lischka, H.2
Szalay, P.G.3
Kovar, T.4
Ernzerhof, M.5
-
65
-
-
84988112508
-
An Efficient Newton-like Method for Molecular Mechanics Energy Minimization of Large Molecules
-
Ponder, J. W.; Richards, F. M. An Efficient Newton-like Method for Molecular Mechanics Energy Minimization of Large Molecules J. Comput. Chem. 1987, 8, 1016-1024
-
(1987)
J. Comput. Chem.
, vol.8
, pp. 1016-1024
-
-
Ponder, J.W.1
Richards, F.M.2
-
66
-
-
69949118458
-
Packmol: A Package for Building Initial Configurations for Molecular Dynamics Simulations
-
Martínez, L.; A., R.; Birgin, E. G.; Martínez., J. M. Packmol: A Package for Building Initial Configurations for Molecular Dynamics Simulations J. Comput. Chem. 2009, 30, 2157-2164
-
(2009)
J. Comput. Chem.
, vol.30
, pp. 2157-2164
-
-
Martínez, L.1
Birgin, E.G.2
Martínez, J.M.3
-
68
-
-
77951944573
-
The UV Absorption of Nucleobases: Semi-Classical ab Initio Spectra Simulations
-
Barbatti, M.; Aquino, A. J. A.; Lischka, H. The UV Absorption of Nucleobases: Semi-Classical ab Initio Spectra Simulations Phys. Chem. Chem. Phys. 2010, 12, 4959-67
-
(2010)
Phys. Chem. Chem. Phys.
, vol.12
, pp. 4959-4967
-
-
Barbatti, M.1
Aquino, A.J.A.2
Lischka, H.3
-
69
-
-
77955910679
-
Photodynamics of Azomethane: A Nonadiabatic Surface-Hopping Study
-
Sellner, B.; Ruckenbauer, M.; Stambolic, I.; Barbatti, M.; Aquino, A. J. A.; Lischka, H. Photodynamics of Azomethane: A Nonadiabatic Surface-Hopping Study J. Phys. Chem. A 2010, 114, 8778-8785
-
(2010)
J. Phys. Chem. A
, vol.114
, pp. 8778-8785
-
-
Sellner, B.1
Ruckenbauer, M.2
Stambolic, I.3
Barbatti, M.4
Aquino, A.J.A.5
Lischka, H.6
-
70
-
-
84986513567
-
Determining Atom-Centered Monopoles from Molecular Electrostatic Potentials - The Need for High Sampling Density in Formamide Conformational Analysis
-
Breneman, C. M.; Wiberg, K. B. Determining Atom-Centered Monopoles from Molecular Electrostatic Potentials-The Need for High Sampling Density in Formamide Conformational Analysis J. Comput. Chem. 1990, 11, 361-373
-
(1990)
J. Comput. Chem.
, vol.11
, pp. 361-373
-
-
Breneman, C.M.1
Wiberg, K.B.2
-
71
-
-
36749110571
-
A Computer-Simulation Method for the Calculation of Equilibrium-Constants for the Formation of Physical Clusters of Molecules - Application to Small Water Clusters
-
Swope, W. C.; Andersen, H. C.; Berens, P. H.; Wilson, K. R. A Computer-Simulation Method for the Calculation of Equilibrium-Constants for the Formation of Physical Clusters of Molecules-Application to Small Water Clusters J. Chem. Phys. 1982, 76, 637-649
-
(1982)
J. Chem. Phys.
, vol.76
, pp. 637-649
-
-
Swope, W.C.1
Andersen, H.C.2
Berens, P.H.3
Wilson, K.R.4
-
73
-
-
59349094466
-
Optimization of Mixed Quantum-Classical Dynamics: Time-Derivative Coupling Terms and Selected Couplings
-
Pittner, J.; Lischka, H.; Barbatti, M. Optimization of Mixed Quantum-Classical Dynamics: Time-Derivative Coupling Terms and Selected Couplings Chem. Phys. 2009, 356, 147-152
-
(2009)
Chem. Phys.
, vol.356
, pp. 147-152
-
-
Pittner, J.1
Lischka, H.2
Barbatti, M.3
-
74
-
-
34047252010
-
Critical Appraisal of the Fewest Switches Algorithm for Surface Hopping
-
1 - 11
-
Granucci, G.; Persico, M. Critical Appraisal of the Fewest Switches Algorithm for Surface Hopping J. Chem. Phys. 2007, 126, 134114 1-11
-
(2007)
J. Chem. Phys.
, vol.126
, pp. 134114
-
-
Granucci, G.1
Persico, M.2
-
75
-
-
13044304431
-
Molecular-Dynamics with Electronic-Transitions
-
Tully, J. C. Molecular-Dynamics with Electronic-Transitions J. Chem. Phys. 1990, 93, 1061-1071
-
(1990)
J. Chem. Phys.
, vol.93
, pp. 1061-1071
-
-
Tully, J.C.1
-
76
-
-
36449005418
-
Proton-Transfer in Solution - Molecular-Dynamics with Quantum Transitions
-
Hammes-Schiffer, S.; Tully, J. C. Proton-Transfer in Solution-Molecular- Dynamics with Quantum Transitions J. Chem. Phys. 1994, 101, 4657-4667
-
(1994)
J. Chem. Phys.
, vol.101
, pp. 4657-4667
-
-
Hammes-Schiffer, S.1
Tully, J.C.2
-
77
-
-
2342474255
-
Potential-Energy Surfaces near Intersections
-
Atchity, G. J.; Xantheas, S. S.; Ruedenberg, K. Potential-Energy Surfaces near Intersections J. Chem. Phys. 1991, 95, 1862-1876
-
(1991)
J. Chem. Phys.
, vol.95
, pp. 1862-1876
-
-
Atchity, G.J.1
Xantheas, S.S.2
Ruedenberg, K.3
|