-
1
-
-
0030352943
-
Potential energy surface crossings in organic photochemistry
-
Bernardi, F.; Olivucci, M.; Robb, M. A. Potential Energy Surface Crossings in Organic Photochemistry Chem. Soc. Rev. 1996, 25, 321
-
(1996)
Chem. Soc. Rev.
, vol.25
, pp. 321
-
-
Bernardi, F.1
Olivucci, M.2
Robb, M.A.3
-
2
-
-
0001294195
-
Conical intersections: Diabolical and often misunderstood
-
Yarkony, D. R. Conical Intersections: Diabolical and Often Misunderstood Acc. Chem. Res. 1998, 31, 511
-
(1998)
Acc. Chem. Res.
, vol.31
, pp. 511
-
-
Yarkony, D.R.1
-
3
-
-
0036202338
-
Excited-state hydrogen detachment and hydrogen transfer driven by repulsive 1π∑* states: A new paradigm for nonradiative decay in aromatic biomolecules
-
Sobolewski, A. L.; Domcke, W.; Dedonder-Lardeux, C.; Jouvet, C. Excited-State Hydrogen Detachment and Hydrogen Transfer Driven by Repulsive 1π∑* States: A New Paradigm for Nonradiative Decay in Aromatic Biomolecules Phys. Chem. Chem. Phys. 2002, 4, 1093
-
(2002)
Phys. Chem. Chem. Phys.
, vol.4
, pp. 1093
-
-
Sobolewski, A.L.1
Domcke, W.2
Dedonder-Lardeux, C.3
Jouvet, C.4
-
5
-
-
5244329379
-
Determination of the lowest energy point on the crossing seam between two potential surfaces using the energy gradient
-
Koga, N.; Morokuma, K. Determination of the Lowest Energy Point on the Crossing Seam between Two Potential Surfaces Using the Energy Gradient Chem. Phys. Lett. 1985, 119, 371
-
(1985)
Chem. Phys. Lett.
, vol.119
, pp. 371
-
-
Koga, N.1
Morokuma, K.2
-
6
-
-
2442594017
-
On the intersection of two potential energy surfaces of the same symmetry. Systematic characterization using a lagrange multiplier constrained procedure
-
Manaa, M. R.; Yarkony, D. R. On the Intersection of Two Potential Energy Surfaces of the Same Symmetry. Systematic Characterization Using a Lagrange Multiplier Constrained Procedure J. Chem. Phys. 1993, 99, 5251
-
(1993)
J. Chem. Phys.
, vol.99
, pp. 5251
-
-
Manaa, M.R.1
Yarkony, D.R.2
-
7
-
-
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
-
(1994)
Chem. Phys. Lett.
, vol.223
, pp. 269
-
-
Bearpark, M.J.1
Robb, M.A.2
Schlegel, H.B.3
-
8
-
-
0000649754
-
A reduced-restricted-quasi-newton-raphson method for locating and optimizing energy crossing points between two potential energy surfaces
-
Anglada, J. M.; Bofill, J. M. A Reduced-Restricted-Quasi-Newton-Raphson Method for Locating and Optimizing Energy Crossing Points between Two Potential Energy Surfaces J. Comput. Chem. 1997, 18, 992
-
(1997)
J. Comput. Chem.
, vol.18
, pp. 992
-
-
Anglada, J.M.1
Bofill, J.M.2
-
9
-
-
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. Theor. Comput. 2008, 4, 257
-
(2008)
J. Chem. Theor. Comput.
, vol.4
, pp. 257
-
-
Sicilia, F.1
Blancafort, L.2
Bearpark, M.J.3
Robb, M.A.4
-
10
-
-
2442570089
-
The photoisomerization mechanism of azobenzene: A semiclassical simulation of nonadiabatic dynamics
-
Ciminelli, C.; Granucci, G.; Persico, M. The Photoisomerization Mechanism of Azobenzene: A Semiclassical Simulation of Nonadiabatic Dynamics Chem. - Eur. J. 2004, 10, 2327
-
(2004)
Chem. - Eur. J.
, vol.10
, pp. 2327
-
-
Ciminelli, C.1
Granucci, G.2
Persico, M.3
-
11
-
-
38749087611
-
Optimizing conical intersections without derivative coupling vectors: Application to multistate multireference second-order perturbation theory (ms-caspt2)
-
Levine, B. G.; Coe, J. D.; Martínez, 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
-
(2008)
J. Phys. Chem. B
, vol.112
, pp. 405
-
-
Levine, B.G.1
Coe, J.D.2
Martínez, T.J.3
-
13
-
-
34547236983
-
Generalized trajectory surface hopping method based on the zhu-nakamura theory
-
Oloyede, P.; Milnikov, G.; Nakamura, H. Generalized Trajectory Surface Hopping Method Based on the Zhu-Nakamura Theory J. Chem. Phys. 2006, 124, 144110
-
(2006)
J. Chem. Phys.
, vol.124
, pp. 144110
-
-
Oloyede, P.1
Milnikov, G.2
Nakamura, H.3
-
14
-
-
33749589728
-
Dynamics of nonadiabatic chemical reactions
-
Nakamura, H. Dynamics of Nonadiabatic Chemical Reactions J. Phys. Chem. A 2006, 110, 10929
-
(2006)
J. Phys. Chem. A
, vol.110
, pp. 10929
-
-
Nakamura, H.1
-
15
-
-
42549171895
-
Nonadiabatic chemical dynamics: Comprehension and control of dynamics, and manifestation of molecular functions
-
Nakamura, H. Nonadiabatic Chemical Dynamics: Comprehension and Control of Dynamics, and Manifestation of Molecular Functions Adv. Chem. Phys. 2008, 138, 95
-
(2008)
Adv. Chem. Phys.
, vol.138
, pp. 95
-
-
Nakamura, H.1
-
16
-
-
36448971286
-
Comparison of algorithms for conical intersection optimisation using semiempirical methods
-
Keal, T. W.; Koslowski, A.; Thiel, W. Comparison of Algorithms for Conical Intersection Optimisation Using Semiempirical Methods Theor. Chem. Acc. 2007, 118, 837
-
(2007)
Theor. Chem. Acc.
, vol.118
, pp. 837
-
-
Keal, T.W.1
Koslowski, A.2
Thiel, W.3
-
17
-
-
0142116229
-
Ab initio theoretical studies of potential energy surfaces in the photodissociation of the vinyl radical. I. Ã state dissociation
-
Zhang, P.; Irle, S.; Morokuma, K.; Tschumper, G. S. Ab Initio Theoretical Studies of Potential Energy Surfaces in the Photodissociation of the Vinyl Radical. I. Ã State Dissociation J. Chem. Phys. 2003, 119, 6524
-
(2003)
J. Chem. Phys.
, vol.119
, pp. 6524
-
-
Zhang, P.1
Irle, S.2
Morokuma, K.3
Tschumper, G.S.4
-
18
-
-
17544369194
-
Computation of conical intersections by using perturbation techniques
-
Serrano-Andrés, L.; Merchán, M.; Lindh, R. Computation of Conical Intersections by Using Perturbation Techniques J. Chem. Phys. 2005, 122, 104107
-
(2005)
J. Chem. Phys.
, vol.122
, pp. 104107
-
-
Serrano-Andrés, L.1
Merchán, M.2
Lindh, R.3
-
20
-
-
77958398767
-
The convergence of a class of double-rank minimization algorithms 1. General considerations
-
Broyden, C. G. The Convergence of a Class of Double-rank Minimization Algorithms 1. General Considerations J. Inst. Math. Its Appl. 1970, 6, 76
-
(1970)
J. Inst. Math. Its Appl.
, vol.6
, pp. 76
-
-
Broyden, C.G.1
-
21
-
-
0014825610
-
A new approach to variable metric algorithms
-
Fletcher, R. A New Approach to Variable Metric Algorithms Comput. J. (Switzerland) 1970, 13, 317
-
(1970)
Comput. J. (Switzerland)
, vol.13
, pp. 317
-
-
Fletcher, R.1
-
22
-
-
84966251980
-
A family of variable-metric methods derived by variational means
-
Goldfarb, D. A Family of Variable-Metric Methods Derived by Variational Means Math. Comput. 1970, 24, 23
-
(1970)
Math. Comput.
, vol.24
, pp. 23
-
-
Goldfarb, D.1
-
23
-
-
84968497764
-
Conditioning of Quasi-Newton methods for function
-
Shanno, D. F. Conditioning of Quasi-Newton Methods for Function Math. Comput. 1970, 24, 647
-
(1970)
Math. Comput.
, vol.24
, pp. 647
-
-
Shanno, D.F.1
-
24
-
-
0014785955
-
Computational experience with quadratically convergent minimisation methods
-
Murtagh, B.; Sargent, R. W. H. Computational Experience with Quadratically Convergent Minimisation Methods Comput. J. (Switzerland) 1972, 13, 185
-
(1972)
Comput. J. (Switzerland)
, vol.13
, pp. 185
-
-
Murtagh, B.1
Sargent, R.W.H.2
-
25
-
-
0002008834
-
Recent advances in unconstrained optimization
-
Powell, M. J. D. Recent Advances in Unconstrained Optimization Math. Program. 1971, 1, 26
-
(1971)
Math. Program.
, vol.1
, pp. 26
-
-
Powell, M.J.D.1
-
26
-
-
84986513718
-
Updated hessian matrix and the restricted step method for locating transition structures
-
Bofill, J. M. Updated Hessian Matrix and the Restricted Step Method for Locating Transition Structures J. Comput. Chem. 1994, 15, 1
-
(1994)
J. Comput. Chem.
, vol.15
, pp. 1
-
-
Bofill, J.M.1
-
27
-
-
0001039063
-
Methods for optimizing large molecules. II. Quadratic search
-
Farkas, Ö;.; Schlegel, H. B. Methods for Optimizing Large Molecules. II. Quadratic Search J. Chem. Phys. 1999, 111, 10806
-
(1999)
J. Chem. Phys.
, vol.111
, pp. 10806
-
-
Farkas, Ö.1
Schlegel, H.B.2
-
29
-
-
36549103570
-
On evaluating the reaction path hamiltonian
-
Page, M.; McIver, J. W., Jr. On Evaluating the Reaction Path Hamiltonian J. Chem. Phys. 1988, 88, 922
-
(1988)
J. Chem. Phys.
, vol.88
, pp. 922
-
-
Page, M.1
Mciver Jr., J.W.2
-
30
-
-
36549095692
-
An improved algorithm for reaction path following
-
Gonzalez, C.; Schlegel, H. B. An Improved Algorithm for Reaction Path Following J. Chem. Phys. 1989, 90, 2154
-
(1989)
J. Chem. Phys.
, vol.90
, pp. 2154
-
-
Gonzalez, C.1
Schlegel, H.B.2
-
31
-
-
26844543065
-
Using Hessian updating to increase the efficiency of a Hessian based predictor-corrector reaction path following method
-
Hratchian, H. P.; Schlegel, H. B. Using Hessian Updating to Increase the Efficiency of a Hessian based Predictor-Corrector Reaction Path Following Method J. Chem. Theory Comput. 2005, 1, 61
-
(2005)
J. Chem. Theory Comput.
, vol.1
, pp. 61
-
-
Hratchian, H.P.1
Schlegel, H.B.2
-
32
-
-
70450206724
-
-
revision A.1; Gaussian, Inc.: Wallingford, CT
-
Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Scuseria, G. E.; Robb, M. A.; Cheeseman, J. R.; Scalmani, G.; Barone, V.; Mennucci, B.; Petersson, G. A.; Nakatsuji, H.; Caricato, M.; Li, X.; Hratchian, H. P.; Izmaylov, A. F.; Bloino, J.; Zheng, G.; Sonnenberg, J. L.; Hada, M.; Ehara, M.; Toyota, K.; Fukuda, R.; Hasegawa, J.; Ishida, M.; Nakajima, T.; Honda, Y.; Kitao, O.; Nakai, H.; Vreven, T.; Montgomery, J. A., Jr.; Peralta, J. E.; Ogliaro, F.; Bearpark, M.; Heyd, J. J.; Brothers, E.; Kudin, K. N.; Staroverov, V. N.; Kobayashi, R.; Normand, J.; Raghavachari, K.; Rendell, A.; Burant, J. C.; Iyengar, S. S.; Tomasi, J.; Cossi, M.; Rega, N.; Millam, J. M.; Klene, M.; Knox, J. E.; Cross, J. B.; Bakken, V.; Adamo, C.; Jaramillo, J.; Gomperts, R.; Stratmann, R. E.; Yazyev, O.; Austin, A. J.; Cammi, R.; Pomelli, C.; Ochterski, J. W.; Martin, R. L.; Morokuma, K.; Zakrzewski, V. G.; Voth, G. A.; Salvador, P.; Dannenberg, J. J.; Dapprich, S.; Daniels, A. D.; Farkas, O.; Foresman, J. B.; Ortiz, J. V.; Cioslowski, J.; Fox, D. J. Gaussian 09, revision A.1; Gaussian, Inc.: Wallingford, CT, 2009.
-
(2009)
Gaussian 09
-
-
Frisch, M.J.1
Trucks, G.W.2
Schlegel, H.B.3
Scuseria, G.E.4
Robb, M.A.5
Cheeseman, J.R.6
Scalmani, G.7
Barone, V.8
Mennucci, B.9
Petersson, G.A.10
Nakatsuji, H.11
Caricato, M.12
Li, X.13
Hratchian, H.P.14
Izmaylov, A.F.15
Bloino, J.16
Zheng, G.17
Sonnenberg, J.L.18
Hada, M.19
Ehara, M.20
Toyota, K.21
Fukuda, R.22
Hasegawa, J.23
Ishida, M.24
Nakajima, T.25
Honda, Y.26
Kitao, O.27
Nakai, H.28
Vreven, T.29
Montgomery Jr., J.A.30
Peralta, J.E.31
Ogliaro, F.32
Bearpark, M.33
Heyd, J.J.34
Brothers, E.35
Kudin, K.N.36
Staroverov, V.N.37
Kobayashi, R.38
Normand, J.39
Raghavachari, K.40
Rendell, A.41
Burant, J.C.42
Iyengar, S.S.43
Tomasi, J.44
Cossi, M.45
Rega, N.46
Millam, J.M.47
Klene, M.48
Knox, J.E.49
Cross, J.B.50
Bakken, V.51
Adamo, C.52
Jaramillo, J.53
Gomperts, R.54
Stratmann, R.E.55
Yazyev, O.56
Austin, A.J.57
Cammi, R.58
Pomelli, C.59
Ochterski, J.W.60
Martin, R.L.61
Morokuma, K.62
Zakrzewski, V.G.63
Voth, G.A.64
Salvador, P.65
Dannenberg, J.J.66
Dapprich, S.67
Daniels, A.D.68
Farkas, O.69
Foresman, J.B.70
Ortiz, J.V.71
Cioslowski, J.72
Fox, D.J.73
more..
-
33
-
-
0039047376
-
Search for stationary points on surfaces
-
Banerjee, A.; Adams, N.; Simons, J.; Shepard, R. Search for Stationary Points on Surfaces J. Phys. Chem. 1985, 89, 52
-
(1985)
J. Phys. Chem.
, vol.89
, pp. 52
-
-
Banerjee, A.1
Adams, N.2
Simons, J.3
Shepard, R.4
-
34
-
-
0347131010
-
A scaled hypersphere search method for the topography of reaction pathways on the potential energy surface
-
Ohno, K.; Maeda, S. A Scaled Hypersphere Search Method for the Topography of Reaction Pathways on the Potential Energy Surface Chem. Phys. Lett. 2004, 384, 277
-
(2004)
Chem. Phys. Lett.
, vol.384
, pp. 277
-
-
Ohno, K.1
Maeda, S.2
-
35
-
-
22744435441
-
Global mapping of equilibrium and transition structures on potential energy surfaces by the scaled hypersphere search method: Applications to ab initio surfaces of formaldehyde and propyne molecules
-
Maeda, S.; Ohno, K. Global Mapping of Equilibrium and Transition Structures on Potential Energy Surfaces by the Scaled Hypersphere Search Method: Applications to ab Initio Surfaces of Formaldehyde and Propyne Molecules J. Phys. Chem. A 2005, 109, 5742
-
(2005)
J. Phys. Chem. A
, vol.109
, pp. 5742
-
-
Maeda, S.1
Ohno, K.2
-
36
-
-
33746885469
-
Global reaction route mapping on potential energy surfaces of formaldehyde, formic acid, and their metal-substituted analogues
-
Ohno, K.; Maeda, S. Global Reaction Route Mapping on Potential Energy Surfaces of Formaldehyde, Formic Acid, and Their Metal-Substituted Analogues J. Phys. Chem. A 2006, 110, 8933
-
(2006)
J. Phys. Chem. A
, vol.110
, pp. 8933
-
-
Ohno, K.1
Maeda, S.2
-
40
-
-
0039357638
-
Excited states and photochemical reactivity of fulvene. A theoretical study
-
Dreyer, J.; Klessinger, M. Excited States and Photochemical Reactivity of Fulvene. A Theoretical Study J. Chem. Phys. 1994, 101, 10655
-
(1994)
J. Chem. Phys.
, vol.101
, pp. 10655
-
-
Dreyer, J.1
Klessinger, M.2
-
42
-
-
0042061008
-
Exploring potential energy surfaces for chemical reactions: An overview of some practical methods
-
Schlegel, H. B. Exploring Potential Energy Surfaces for Chemical Reactions: An Overview of Some Practical Methods J. Comput. Chem. 2003, 24, 1514
-
(2003)
J. Comput. Chem.
, vol.24
, pp. 1514
-
-
Schlegel, H.B.1
-
43
-
-
34047211693
-
Quadratic description of conical intersections: Characterization of critical points on the extended seam
-
Sicilia, F.; Bearpark, M. J.; Blancafort, L.; Robb, M. A. Quadratic Description of Conical Intersections: Characterization of Critical Points on the Extended Seam J. Phys. Chem. A 2007, 111, 2182
-
(2007)
J. Phys. Chem. A
, vol.111
, pp. 2182
-
-
Sicilia, F.1
Bearpark, M.J.2
Blancafort, L.3
Robb, M.A.4
|