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71. B.C. Shepler, E. Epifanovsky, P. Zhang, J. Bowman, A.I. Krylov, and K. Morokuma Photodissociation dynamics of formaldehyde initiated at the
T1/S0 minimum energy crossing configuration J. Phys. Chem. A 112, 13267 – 13270
(2008)
Abstract
PDF
70. P.U. Manohar and A.I. Krylov A non-iterative perturbative triples correction for
the spin-flipping and spin-conserving equation-of-motion coupled-cluster
methods with single and double substitutions J. Chem. Phys. 129, 194105
(2008)
Abstract
PDF
69. V.A. Mozhayskiy, J.D. Savee, J.E. Mann, R.E. Continetti, and A.I. Krylov Conical for stepwise, glancing for concerted:
The role of the excited state topology in
three-body dissociation of sym-triazine J. Phys. Chem. A 112, 12345–12354
(2008)
Abstract
PDF
68. B. Karpichev, H. Reisler, A.I. Krylov, and K. Diri Effect of hyperconjugation on ionization energies of hydroxyalkyl
radicals J. Phys. Chem. A 112, 9965 – 9969
(2008)
Abstract
PDF
67. P.A. Pieniazek, S.E. Bradforth, and A.I. Krylov
Charge localization and Jahn-Teller distortions in the
benzene dimer cation
J. Chem. Phys. 129, 074104
(2008)
Abstract
PDF
66. E. Epifanovsky, K. Kowalski, P.-D. Fan, M. Valiev, S. Matsika, and A.I. Krylov On the electronically excited states of uracil J. Phys. Chem. A 112, 9983 – 9992
(2008)
Abstract
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65. J.D. Savee, V.A. Mozhayskiy, J.E. Mann, A.I. Krylov, and R.E. Continetti The role of excited state
topology in three-body dissociation of sym-triazine Science 321, 826
(2008)
Abstract
PDF
64. P.A. Pieniazek, J. VandeVondele, P. Jungwirth, A.I. Krylov, and S.E. Bradforth Electronic structure of the water dimer cation J. Phys. Chem. A 112, 6159 – 6170
(2008)
Abstract
PDF
63. L. Koziol, Y. Wang, B.J. Braams, J.M. Bowman, and A. I. Krylov The theoretical prediction of
infrared spectra of trans- and cis- hydroxycarbene
calculated using full dimensional ab initio potential energy and dipole
moment surfaces J. Chem. Phys 128, 204310
(2008)
Abstract
PDF
62. A. I. Krylov Equation-of-motion coupled-cluster methods for open-shell
and electronically excited species: The hitchhiker's guide to Fock
space Ann. Rev. Phys. Chem. 59, 433 – 462
(2008)
Abstract
Full text
61. V. Vanovschi, A. I. Krylov, and P. G. Wenthold Structure, vibrational frequencies, ionization energies, and
photoelectron spectrum of the para-benzyne radical anion Theor. Chem. Acc. 120, 45 – 58
(2008)
Abstract
PDF
60. I. Fedorov, L. Koziol, G. Li, H. Reisler, and A. I. Krylov Vibronic structure and ion core interactions in Rydberg states of diazomethane:
An experimental and theoretical investigation J. Phys. Chem. A 111, 13347 – 13357
(2007)
Abstract
PDF (144 kB)
59. C.M. Oana and A.I. Krylov Dyson orbitals for ionization from the ground and electronically
excited states within equation-of-motion coupled-cluster formalism:
Theory, implementation, and examples J. Chem. Phys. 127, 234106
(2007)
Abstract
PDF (873 kB)
58. A.A. Golubeva, A.V. Nemukhin, S.J. Klippenstein, L.B. Harding, and A.I. Krylov Performance of the spin-flip and multi-reference methods for
bond-breaking in hydrocarbons: A benchmark study J. Phys. Chem. A 111, 13264 – 13271
(2007)
Abstract
PDF (162 kB)
57. P. A. Pieniazek, S. A. Arnstein, S. E. Bradforth, A. I. Krylov, and C. D. Sherrill Benchmark full configuration interaction and EOM-IP-CCSD
results for prototypical charge transfer systems: Noncovalent ionized dimers J. Chem. Phys. 127, 164110
(2007)
Abstract
PDF (1542 kB)
56. T. Kowalczyk and A. I. Krylov Electronic structure of carbon trioxide
and vibronic interactions involving Jahn-Teller states J. Phys. Chem. A 111, 8271 – 8276
(2007)
Abstract
PDF (87 kB)
55. E. Epifanovsky and A. I. Krylov Direct location of the minimum point on intersection seams
of potential energy surfaces with equation-of-motion coupled-cluster
methods Mol. Phys. 105, 2515 – 2525
(2007)
Abstract
PDF (240 kB)
54. P. A. Pieniazek, A. I. Krylov, and S. E. Bradforth Electronic structure of the benzene dimer cation J. Chem. Phys. 127, 044317
(2007)
Abstract
PDF (981 kB)
53. I. Fedorov, L. Koziol, G. Li, J.A. Parr, A. I. Krylov, and H. Reisler Theoretical and experimental investigations of the electronic Rydberg states
of diazomethane: Assignments and state interactions J. Phys. Chem. A 111, 4557 – 4566
(2007)
Abstract
PDF (282 kB)
52. L. Koziol, M. Winkler, K.N. Houk, S. Venkataramani, W. Sander, and A. I. Krylov The 1,2,3-tridehydrobenzene triradical: 2B or not 2B?
The answer is 2A! J. Phys. Chem. A 111, 5071 – 5080
(2007)
Abstract
PDF (164 kB)
51. D. Babikov, V. A. Mozhayskiy, and A. I. Krylov Photoelectron spectrum of elusive cyclic-N3 and characterization
of potential energy surface and vibrational states of the ion J. Chem. Phys. 125, 084306
(2006)
Abstract
PDF (1048 kB)
50. T. Wang and A. I. Krylov
Electronic structure of the two dehydro-meta-xylylene triradicals and
their derivatives
Chem. Phys. Lett. 426, 196 – 200
(2006)
Abstract
PDF (132 kB)
49. V. A. Mozhayskiy, D. Babikov, and A. I. Krylov Conical and glancing Jahn-Teller intersections in the cyclic trinitrogen cation J. Chem. Phys. 124, 224309
(2006)
Abstract
PDF (944 kB)
48. Y. Shao, L. F. Molnar, Y. Jung, J. Kussmann, C. Ochsenfeld, S. Brown, A. T. B. Gilbert, L. V. Slipchenko, S. V. Levchenko, D. P. O'Neil, R. A. Distasio Jr., R. C. Lochan, T. Wang, G. J. O. Beran, N. A. Besley, J. M. Herbert, C. Y. Lin, T. Van Voorhis, S. H. Chien, A. Sodt, R. P. Steele, V. A. Rassolov, P. Maslen, P. P. Korambath, R. D. Adamson, B. Austin, J. Baker, E. F. C. Bird, H. Daschel, R. J. Doerksen, A. Drew, B. D. Dunietz, A. D. Dutoi, T. R. Furlani, S. R. Gwaltney, A. Heyden, S. Hirata, C.-P. Hsu, G. S. Kedziora, R. Z. Khalliulin, P. Klunziger, A. M. Lee, W. Z. Liang, I. Lotan, N. Nair, B. Peters, E. I. Proynov, P. A. Pieniazek, Y. M. Rhee, J. Ritchie, E. Rosta, C. D. Sherrill, A. C. Simmonett, J. E. Subotnik, H. L. Woodcock III, W. Zhang, A. T. Bell, A. K. Chakraborty, D. M. Chipman, F. J. Keil, A. Warshel, W. J. Herhe, H. F. Schaefer III, J. Kong, A. I. Krylov, P. M. W. Gill, and M. Head-Gordon Advances in methods and algorithms in a modern quantum chemistry
program package Phys. Chem. Chem. Phys. 8, 3172 – 3191
(2006)
Abstract
PDF (863 kB)
47. S. V. Levchenko, H. Reisler, A. I. Krylov, O. Geßner, A. Stolow, H. Shi, and A. L. L. East Photodissociation dynamics of the NO dimer: 1. Theoretical overview of the ultraviolet excited states J. Chem. Phys. 125, 084301
(2006)
Abstract
PDF (656 kB)
46. O. Geßner, A. M. D. Lee, J. P. Shaffer, H. Reisler, S. V. Levchenko, A. I. Krylov, J. G. Underwood, H. Shi, A. L. L. East, D. M. Wardlaw, E. t.-H. Chrysostom, C. C. Hayden, and A. Stolow Femtosecond multi-dimensional imaging of a molecular dissociation Science 311, 219 – 222
(2006)
Abstract
PDF (532 kB)
45. L. Koziol, S. V. Levchenko, and A. I. Krylov Beyond vinyl: Electronic structure of unsaturated
propen-1-yl, propen-2-yl,
1-buten-2-yl, and
trans-2-buten-2-yl hydrocarbon radicals J. Phys. Chem. A 110, 2746 – 2758
(2006)
Abstract
PDF (270 kB)
44. P. A. Pieniazek, S. E. Bradforth, and A. I. Krylov Spectroscopy of the cyano radical in an aqueous environment J. Phys. Chem. A 110, 4854 – 4865
(2006)
Abstract
PDF (914 kB)
43. L.V. Slipchenko and A.I. Krylov Efficient strategies for accurate calculations of electronic
excitation and ionization energies: Theory and application to the
dehydro-meta-xylylene anion J. Phys. Chem. A 110, 291 – 298
(2006)
Abstract
PDF (150 kB)
42. L. V. Slipchenko and A. I. Krylov Spin-conserving and spin-flipping equation-of-motion coupled-cluster
method with triple excitations J. Chem. Phys. 123, 84107
(2005)
Abstract
PDF (173 kB)
41. A. I. Krylov Triradicals J. Phys. Chem. A 109, 10638 – 10645
(2005)
Abstract
PDF (180 kB)
40. T. Wang and A. I. Krylov The effect of substituents on electronic states ordering in
meta-xylylene diradicals: Qualitative insights from quantitative
studies J. Chem. Phys. 123, 104304
(2005)
Abstract
PDF (111 kB)
39. A. I. Krylov The spin-flip equation-of-motion coupled-cluster electronic
structure method for a description of excited states, bond-breaking,
diradicals, and triradicals Acc. Chem. Res. 39, 83 – 91
(2006)
Abstract
PDF (246 kB)
38. S. V. Levchenko, T. Wang, and A. I. Krylov Analytic gradients for the spin-conserving and spin-flipping
equation-of-motion coupled-cluster models with single and double
substitutions J. Chem. Phys. 122, 224106
(2005)
Abstract
PDF (146 kB)
37. T. E. Munsch, L. V. Slipchenko, A. I. Krylov, and P. G. Wenthold Reactivity and Structure of the 5-Dehydro-m-xylylene Anion J. Org. Chem. 69, 5735 – 5741
(2004)
Abstract
PDF (180 kB)
36. A. M. C. Cristian, Y. Shao, and A. I. Krylov Bonding patterns in benzene triradicals from structural,
spectroscopic, and thermochemical perspectives J. Phys. Chem. A 108, 6581 – 6588
(2004)
Abstract
PDF (151 kB)
35. L. V. Slipchenko, T. E. Munsch, P. G. Wenthold, and A. I. Krylov 5-Dehydro-1,3-quinodimethane: A hydrocarbon with an open-shell
doublet ground state Angew. Chem. Int. Ed. 43, 742 – 745
(2004)
Abstract
PDF (167 kB)
34. S. V. Levchenko and A. I. Krylov Equation-of-motion spin-flip coupled-cluster model with single and
double substitutions: Theory and application to
cyclobutadiene J. Chem. Phys. 120, 175 – 185
(2004)
Abstract
PDF (195 kB)
33. A. M. C. Cristian and A. I. Krylov Electronic structure of the π-bonded
Al-C2H4 complex: Characterization of the
ground and low-lying excited states J. Chem. Phys. 118, 10912 – 10918
(2003)
Abstract
PDF (106 kB)
32. L. V. Slipchenko and A. I. Krylov Electronic structure of the 1,3,5-tridehydrobenzene triradical in
its ground and excited states J. Chem. Phys. 118, 9614 – 9622
(2003)
Abstract
PDF (127 kB)
31. J. S. Sears, C. D. Sherrill, and A. I. Krylov A spin-complete version of the spin-flip approach to bond breaking:
What is the impact of obtaining spin eigenfunctions? J. Chem. Phys. 118, 9084 – 9094
(2003)
Abstract
PDF (150 kB)
30. S. V. Levchenko, A. V. Demyanenko, V. L. Dribinski, A. B. Potter, H. Reisler, and A. I. Krylov Rydberg-valence interactions in CH2Cl→CH2+Cl
photodissociation: Dependence of absorption probability on ground
state vibrational excitation J. Chem. Phys. 118, 9233 – 9240
(2003)
Abstract
PDF (119 kB)
29. L. V. Slipchenko and A. I. Krylov Electronic structure of the trimethylenemethane diradical in its
ground and electronically excited states: Bonding, equilibrium
geometries and vibrational frequencies J. Chem. Phys. 118, 6874 – 6883
(2003)
Abstract
PDF (138 kB)
28. Y. Shao, M. Head-Gordon, and A. I. Krylov The spin-flip approach within time-dependent density functional
theory: Theory and applications to diradicals J. Chem. Phys. 118, 4807 – 4818
(2003)
Abstract
PDF (185 kB)
27. A. I. Krylov, L. V. Slipchenko, and S. V. Levchenko Breaking the curse of the non-dynamical correlation problem: The spin-flip method ACS Symposium Series 958, 89 – 102
(2007)
PDF (657 kB)
26. L. V. Slipchenko and A. I. Krylov Singlet-triplet gaps in diradicals by the spin-flip approach: A benchmark study J. Chem. Phys. 117, 4694 – 4708
(2002)
Abstract
PDF (237 kB)
25. S. V. Levchenko and A. I. Krylov Electronic structure of halogen-substituted methyl radicals: Equilibrium geometries and vibrational spectra of CH2Cl and CH2F J. Phys. Chem. A 106, 5169 – 5176
(2002)
Abstract
PDF (86 kB)
24. A. I. Krylov and C. D. Sherrill Perturbative corrections to the equation-of-motion spin-flip SCF model: Application to bond-breaking and equilibrium properties of diradicals J. Chem. Phys. 116, 3194 – 3203
(2002)
Abstract
PDF (122 kB)
23. A. I. Krylov Spin-flip configuration interaction: An electronic structure model
that is both variational and size-consistent Chem. Phys. Lett. 350, 522 – 530
(2001)
Abstract
PDF (148 kB)
22. P. Jungwirth and A. I. Krylov Small doped 3He clusters: A systematic quantum chemistry
approach to fermionic nuclear wavefunctions and energies J. Chem. Phys. 115, 10214 – 10219
(2001)
Abstract
PDF (84 kB)
21. S. V. Levchenko and A. I. Krylov Electronic structure of halogen-substituted methyl radicals: Excited
states of CH2Cl and CH2F J. Chem. Phys. 115, 7485 – 7494
(2001)
Abstract
PDF (133 kB)
20. A. I. Krylov Size-consistent wave functions for bond-breaking: The
equation-of-motion spin-flip model Chem. Phys. Lett. 338, 375 – 384
(2001)
Abstract
PDF (114 kB)
19. A. I. Krylov Spin-contanination in coupled-cluster wavefunctions J. Chem. Phys. 113, 6052 – 6062
(2000)
Abstract
PDF (144 kB)
18. A. I. Krylov, C. D. Sherrill, and M. Head-Gordon Excited states theory for optimized orbitals and valence optimized
orbitals coupled-cluster doubles models J. Chem. Phys. 113, 6509 – 6527
(2000)
Abstract
PDF (212 kB)
17. J. Kong, C. A. White, A. I. Krylov, C. D. Sherrill, R. D. Adamson, T. R. Furlani, M. S. Lee, A. M. Lee, S. R. Gwaltney, T. R. Adams, C. Ochsenfeld, A. T. B. Gilbert, G. S. Kedziora, V. A. Rassolov, D. R. Maurice, N. Nair, Y. Shao, N. A. Besley, P. Maslen, J. P. Dombroski, H. Daschel, W. Zhang, P. P. Korambath, J. Baker, E. F. C. Bird, T. Van Voorhis, M. Oumi, S. Hirata, C.-P. Hsu, N. Ishikawa, J. Florian, A. Warshel, B. G. Johnson, P. M. W. Gill, M. Head-Gordon, and J. A. Pople Q-Chem 2.0: A high performance ab initio electronic structure
program package J. Comp. Chem. 21, 1532 – 1548
(2000)
Abstract
PDF (283 kB)
16. S. R. Gwaltney, C. D. Sherrill, M. Head-Gordon, and A. I. Krylov Second order perturbation corrections to singles and doubles
coupled-cluster methods: General theory and applications to the
valence optimized doubles model J. Chem. Phys. 113, 3548 – 3560
(2000)
Abstract
PDF (173 kB)
15. M. Niv, A. I. Krylov, R. B. Gerber, and U. Buch Photodissociation of HCl on the surface of Arn(HCl)
cluster: Nonadiabatic molecular dynamics simulations J. Chem. Phys. 110, 11047 – 11053
(1999)
PDF (161 kB)
14. A. I. Krylov, C. D. Sherrill, E. F. C. Byrd, and M. Head-Gordon Size-consistent wavefunction for non-dynamical correlation energy:
Valence active space variational Brueckner coupled-cluster doubles
model J. Chem. Phys. 109, 10669 – 10678
(1998)
Abstract
PDF (170 kB)
13. C. D. Sherrill, A. I. Krylov, E. F. C. Byrd, and M. Head-Gordon Energies and analytic gradients for a coupled-cluster doubles model
using variational Brueckner orbitals: Application to symmetry
breaking in O4+ J. Chem. Phys. 109, 4171 – 4181
(1998)
Abstract
PDF (221 kB)
12. M. Niv, A. I. Krylov, and R. B. Gerber Photodissociation, electronic relaxation and recombination of HCl
in Arn(HCl) clusters: Nonadiabatic molecular dynamics
simulations Discuss. Faraday Soc. 108, 243 – 254
(1997)
PDF (72 kB)
11. A. I. Krylov and R. B. Gerber Photodissociation dynamics of HCl in solid Ar: Cage exit,
nonadiabatic transitions and recombination J. Chem. Phys. 106, 6574 – 6587
(1997)
PDF (431 kB)
10. A. I. Krylov, R. B. Gerber, and R. D. Coalson Nonadiabatic dynamics and electronic energy relaxation of
Cl(2P) atoms in solid Ar J. Chem. Phys. 105, 4626 – 4635
(1996)
PDF (263 kB)
9. A. I. Krylov, R. B. Gerber, M. A. Gaveau, J. M. Mestdagh, B. Schilling, and J. P. Visticot Spectroscopy, polarization and non-adiabatic dynamics of
electronically excited Ba(Ar)n clusters:
Theory and experiment J. Chem. Phys. 104, 3651 – 3663
(1996)
PDF (283 kB)
8. A. I. Krylov and R. B. Gerber Dynamics of electronic energy relaxation and recombination in
rare-gas matrices Ultrafast chemical and physical processes in molecular systems.
Proceedings of femtochemistry: The Lausanne conference.
Lausanne, Switzerland 4 – 8 September 1995,
edited by M.Chergui,
World Scientific Publishing Co, Singapore, 628 – 632
(1996)
7. R. B. Gerber, P. Jungwirth, E. Fredj, and A. I. Krylov Quantum molecular dynamics simulations of processes in
many-atom systems Ultrafast chemical and physical processes in molecular systems.
Proceedings of femtochemistry: The Lausanne conference.
Lausanne, Switzerland 4 – 8 September 1995,
edited by M.Chergui,
World Scientific Publishing Co, Singapore, 166 – 171
(1996)
6. A. I. Krylov and R. B. Gerber Reorientation dynamics of electronic orbitals in condensed phases.
Simulations of F(2P) atoms in solid Kr Chem. Phys. Lett. 231, 395 – 400
(1994)
5. A. I. Krylov, R. B. Gerber, and V. A. Apkarian Adiabatic approximation and non-adiabatic effects for open-shell
atoms in an inert solvent: F atoms in solid Kr J. Phys. Chem. (special issue on Chemistry in Matrices) 189, 261 – 272
(1994)
4. A. I. Krylov and R. B. Gerber Photodissociation of ICN in solid and in liquid Ar: Dynamics of the
cage effect and of excited state isomerization J. Chem. Phys. 100, 4242 – 4252
(1994)
PDF (1511 kB)
3. R. B. Gerber and A. I. Krylov Dynamics of the cage effect for molecular photodissociation in
solids Reaction dynamics in clusters and condensed phases,
edited by J. Jortner et al., 509 – 520
(1994)
2. A. I. Krylova, A. V. Nemukhin, and N. F. Stepanov Vibrational matrix shift simulations of SO2 in rare
gases: Importance of many-body effects J. of Mol. Struct. (Theochem) 262, 55 – 64
(1992)
1. A. I. Krylova, V. I. Pupyschev, and A. V. Nemukhin Simulation of vibrational spectra of matrix isolated aluminum oxide
molecules Vestnik Moskovskogo Universiteta. Khimiya 46, 556 – 560
(1991)
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