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Anna Krylov

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Debashree Ghosh; Andrew T B Gilbert; Ilya Kaliman; Dmytro Kosenkov; Anna I Krylov; Yihan Shao; Joanna Flick; Vitalii Vanovschi; Lyudmila V Slipchenko
Effective fragment potential method in Q-CHEM: a guide for users and developers.
Ksenia B Bravaya; Evgeny Epifanovsky; Dmitry Zuev; Anna I Krylov
Complex-scaled equation-of-motion coupled-cluster method with single and double substitutions for autoionizing excited states: theory, implementation, and examples.
Adele D Laurent; Vladimir A Mironov; Alexander V Nemukhin; Prem P Chapagain; Anna I Krylov
Exploring structural and optical properties of fluorescent proteins by squeezing: modeling high-pressure effects on the mStrawberry and mCherry red fluorescent proteins.

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All Publications

2013: Debashree Ghosh; Andrew T B Gilbert; Ilya Kaliman; Dmytro Kosenkov; Anna I Krylov; Yihan Shao; Joanna Flick; Vitalii Vanovschi; Lyudmila V Slipchenko
Effective fragment potential method in Q-CHEM: a guide for users and developers.
Journal of computational chemistry 2013;34(12):1060-70.
2013: Ksenia B Bravaya; Evgeny Epifanovsky; Dmitry Zuev; Anna I Krylov
Complex-scaled equation-of-motion coupled-cluster method with single and double substitutions for autoionizing excited states: theory, implementation, and examples.
The Journal of chemical physics 2013;138(12):124106.
2012: Adele D Laurent; Vladimir A Mironov; Alexander V Nemukhin; Prem P Chapagain; Anna I Krylov
Exploring structural and optical properties of fluorescent proteins by squeezing: modeling high-pressure effects on the mStrawberry and mCherry red fluorescent proteins.
The journal of physical chemistry. B 2012;116(41):12426-40.
2012: Debashree Ghosh; Atanu Acharya; Subodh C Tiwari; Anna I Krylov
Toward understanding the redox properties of model chromophores from the green fluorescent protein family: an interplay between conjugation, resonance stabilization, and solvent effects.
The journal of physical chemistry. B 2012;116(41):12398-405.
2012: Tomasz Kuś; Anna I Krylov
De-perturbative corrections for charge-stabilized double ionization potential equation-of-motion coupled-cluster method.
The Journal of chemical physics 2012;136(24):244109.
2012: Debashree Ghosh; Anirban Roy; Robert Seidel; Bernd Winter; Stephen Bradforth; Anna I Krylov
First-principle protocol for calculating ionization energies and redox potentials of solvated molecules and ions: theory and application to aqueous phenol and phenolate.
The journal of physical chemistry. B 2012;116(24):7269-80.
2012: Yves A Bernard; Yihan Shao; Anna I Krylov
General formulation of spin-flip time-dependent density functional theory using non-collinear kernels: theory, implementation, and benchmarks.
The Journal of chemical physics 2012;136(20):204103.
2012: E Kamarchik; Hanna Reisler; C Rodrigo; Joel M Bowman; Anna I Krylov
Overtone-induced dissociation and isomerization dynamics of the hydroxymethyl radical (CH2OH and CD2OH). I. A theoretical study.
The Journal of chemical physics 2012;136(8):084304.
2012: Ksenia B Bravaya; Bella L Grigorenko; Alexander V Nemukhin; Anna I Krylov
Quantum chemistry behind bioimaging: insights from ab initio studies of fluorescent proteins and their chromophores.
Accounts of chemical research 2012;45(2):265-75.
2012: Ksenia B Bravaya; Nadezhda Korovina; Oksana M Subach; Vladislav Verkhusha; Anna I Krylov
Insight into the common mechanism of the chromophore formation in the red fluorescent proteins: the elusive blue intermediate revealed.
Journal of the American Chemical Society 2012;134(5):2807-14.
2011: Dmitry Zuev; Maria V Makarova; Ksenia B Bravaya; Anna I Krylov
Effect of microhydration on the electronic structure of the chromophores of the photoactive yellow and green fluorescent proteins.
The Journal of chemical physics 2011;135(19):194304.
2011: Tomasz Kuś; Anna I Krylov
Using the charge-stabilization technique in the double ionization potential equation-of-motion calculations with dianion references.
The Journal of chemical physics 2011;135(8):084109.
2011: Ksenia B Bravaya; Bella L Grigorenko; Maria G Khrenova; Alexander V Nemukhin; Anna I Krylov
Effect of protein environment on electronically excited and ionized states of the green fluorescent protein chromophore.
The journal of physical chemistry. B 2011;115(25):8296-303.
2011: Debashree Ghosh; Olexandr Isayev; Lyudmila V Slipchenko; Anna I Krylov
Effect of solvation on the vertical ionization energy of thymine: from microhydration to bulk.
The journal of physical chemistry. A 2011;115(23):6028-38.
2011: Dmitry Zuev; Ksenia B Bravaya; T Daniel Crawford; Roland Lindh; Anna I Krylov
Electronic structure of the two isomers of the anionic form of p-coumaric acid chromophore.
The Journal of chemical physics 2011;134(3):034310.
2011: Kirill Khistyaev; Oleg Kostko; Musahid Ahmed; Ksenia B Bravaya; Eugene Kamarchik; Anna I Krylov
The effect of microhydration on ionization energies of thymine.
Faraday discussions 2011;150():313-30; discussion 391-418.
2010: Debashree Ghosh; Dmytro Kosenkov; Vitalii Vanovschi; Christopher F Williams; John M Herbert; Mark S Gordon; Michael W Schmidt; Lyudmila V Slipchenko; Anna I Krylov
Noncovalent interactions in extended systems described by the effective fragment potential method: theory and application to nucleobase oligomers.
The journal of physical chemistry. A 2010;114(48):12739-54.
2010: Ksenia B Bravaya; Oleg Kostko; Stanislav Dolgikh; Arie Landau; Musahid Ahmed; Anna I Krylov
Electronic structure and spectroscopy of nucleic acid bases: ionization energies, ionization-induced structural changes, and photoelectron spectra.
The journal of physical chemistry. A 2010;114(46):12305-17.
2010: Vadim A Mozhayskiy; Daniel J Goebbert; Luis Velarde; Andrei Sanov; Anna I Krylov
Electronic structure and spectroscopy of oxyallyl: a theoretical study.
The journal of physical chemistry. A 2010;114(26):6935-43.
2010: Eugene Kamarchik; Oleg Kostko; Joel M Bowman; Musahid Ahmed; Anna I Krylov
Spectroscopic signatures of proton transfer dynamics in the water dimer cation.
The Journal of chemical physics 2010;132(19):194311.
2010: E Epifanovsky; I Polyakov; Bella L Grigorenko; Alexander V Nemukhin; Anna I Krylov
The effect of oxidation on the electronic structure of the green fluorescent protein chromophore.
The Journal of chemical physics 2010;132(11):115104.
2010: B Karpichev; Lucas Koziol; K Diri; Hanna Reisler; Anna I Krylov
Electronically excited and ionized states of the CH2CH2OH radical: a theoretical study.
The Journal of chemical physics 2010;132(11):114308.
2010: Ksenia B Bravaya; Oleg Kostko; Musahid Ahmed; Anna I Krylov
The effect of pi-stacking, H-bonding, and electrostatic interactions on the ionization energies of nucleic acid bases: adenine-adenine, thymine-thymine and adenine-thymine dimers.
Physical chemistry chemical physics : PCCP 2010;12(10):2292-307.
2010: Craig A Taatjes; David L Osborn; Talitha M Selby; Giovanni Meloni; Adam J Trevitt; Evgeny Epifanovsky; Anna I Krylov; Baptiste Sirjean; Enoch Dames; Hai Wang
Products of the benzene + O(3P) reaction.
The journal of physical chemistry. A 2010;114(9):3355-70.
2010: Anna A Zadorozhnaya; Anna I Krylov
Zooming into pi-stacked manifolds of nucleobases: ionized states of dimethylated uracil dimers.
The journal of physical chemistry. A 2010;114(4):2001-9.
2010: Arie Landau; Kirill Khistyaev; Stanislav Dolgikh; Anna I Krylov
Frozen natural orbitals for ionized states within equation-of-motion coupled-cluster formalism.
The Journal of chemical physics 2010;132(1):014109.
2009: C Melania Oana; Anna I Krylov
Cross sections and photoelectron angular distributions in photodetachment from negative ions using equation-of-motion coupled-cluster Dyson orbitals.
The Journal of chemical physics 2009;131(12):124114.
2009: Prashant U Manohar; John F Stanton; Anna I Krylov
Perturbative triples correction for the equation-of-motion coupled-cluster wave functions with single and double substitutions for ionized states: Theory, implementation, and examples.
The Journal of chemical physics 2009;131(11):114112.
2009: Lucas Koziol; Vadim A Mozhayskiy; Bastiaan J Braams; Joel M Bowman; Anna I Krylov
Ab initio calculation of the photoelectron spectra of the hydroxycarbene diradicals.
The journal of physical chemistry. A 2009;113(27):7802-9.
2009: Igor Fedorov; Lucas Koziol; Andrew K Mollner; Anna I Krylov; Hanna Reisler
Multiphoton ionization and dissociation of diazirine: a theoretical and experimental study.
The journal of physical chemistry. A 2009;113(26):7412-21.
2009: Piotr A Pieniazek; Eric J Sundstrom; Stephen E Bradforth; Anna I Krylov
Degree of initial hole localization/delocalization in ionized water clusters.
The journal of physical chemistry. A 2009;113(16):4423-9.
2009: Anna A Golubeva; Piotr A Pieniazek; Anna I Krylov
A new electronic structure method for doublet states: configuration interaction in the space of ionized 1h and 2h1p determinants.
The Journal of chemical physics 2009;130(12):124113.
2009: Prashant U Manohar; Lucas Koziol; Anna I Krylov
Effect of a heteroatom on bonding patterns and triradical stabilization energies of 2,4,6-tridehydropyridine versus 1,3,5-tridehydrobenzene.
The journal of physical chemistry. A 2009;113(11):2591-9.
2009: Anna A Golubeva; Anna I Krylov
The effect of pi-stacking and H-bonding on ionization energies of a nucleobase: uracil dimer cation.
Physical chemistry chemical physics : PCCP 2009;11(9):1303-11.
2008: Vadim A Mozhayskiy; John D Savee; Jennifer E Mann; Robert E Continetti; Anna I Krylov
Conical for stepwise, glancing for concerted: the role of the excited-state topology in the three-body dissociation of sym-triazine.
The journal of physical chemistry. A 2008;112(48):12345-54.
2008: Prashant U Manohar; Anna I Krylov
A noniterative perturbative triples correction for the spin-flipping and spin-conserving equation-of-motion coupled-cluster methods with single and double substitutions.
The Journal of chemical physics 2008;129(19):194105.
2008: Evgeny Epifanovsky; Karol Kowalski; Peng-Dong Fan; Marat Valiev; Spiridoula Matsika; Anna I Krylov
On the electronically excited states of uracil.
The journal of physical chemistry. A 2008;112(40):9983-92.
2008: Piotr A Pieniazek; Stephen E Bradforth; Anna I Krylov
Charge localization and Jahn-Teller distortions in the benzene dimer cation.
The Journal of chemical physics 2008;129(7):074104.
2008: Piotr A Pieniazek; Joost VandeVondele; Pavel Jungwirth; Anna I Krylov; Stephen E Bradforth
Electronic structure of the water dimer cation.
The journal of physical chemistry. A 2008;112(27):6159-70.
2008: Lucas Koziol; Yimin Wang; Bastiaan J Braams; Joel M Bowman; Anna 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.
The Journal of chemical physics 2008;128(20):204310.
2008: Anna I Krylov
Equation-of-motion coupled-cluster methods for open-shell and electronically excited species: the Hitchhiker's guide to Fock space.
Annual review of physical chemistry 2008;59():433-62.
2007: Igor Fedorov; Lucas Koziol; Guosheng Li; Hanna Reisler; Anna I Krylov
Vibronic structure and ion core interactions in Rydberg states of diazomethane: an experimental and theoretical investigation.
The journal of physical chemistry. A 2007;111(51):13347-57.
2007: C Melania Oana; Anna I Krylov
Dyson orbitals for ionization from the ground and electronically excited states within equation-of-motion coupled-cluster formalism: theory, implementation, and examples.
The Journal of chemical physics 2007;127(23):234106.
2007: Anna A Golubeva; Alexandr V Nemukhin; Stephen J Klippenstein; Lawrence B Harding; Anna I Krylov
Performance of the spin-flip and multireference methods for bond breaking in hydrocarbons: a benchmark study.
The journal of physical chemistry. A 2007;111(50):13264-71.
2007: Piotr A Pieniazek; Stephen A Arnstein; Stephen E Bradforth; Anna I Krylov; C David Sherrill
Benchmark full configuration interaction and equation-of-motion coupled-cluster model with single and double substitutions for ionized systems results for prototypical charge transfer systems: noncovalent ionized dimers.
The Journal of chemical physics 2007;127(16):164110.
2007: Timothy Kowalczyk; Anna I Krylov
Electronic structure of carbon trioxide and vibronic interactions involving Jahn-Teller states.
The journal of physical chemistry. A 2007;111(33):8271-6.
2007: Piotr A Pieniazek; Anna I Krylov; Stephen E Bradforth
Electronic structure of the benzene dimer cation.
The Journal of chemical physics 2007;127(4):044317.
2007: Lucas Koziol; Michael Winkler; K N Houk; Sugumar Venkataramani; Wolfram Sander; Anna I Krylov
The 1,2,3-tridehydrobenzene triradical: 2B or not 2B? The answer is 2A!
The journal of physical chemistry. A 2007;111(23):5071-80.
2007: Igor Fedorov; Lucas Koziol; Guosheng Li; Jessica A Parr; Anna I Krylov; Hanna Reisler
Theoretical and experimental investigations of the electronic Rydberg states of diazomethane: assignments and state interactions.
The journal of physical chemistry. A 2007;111(21):4557-66.
2006: Dmitri Babikov; Vadim A Mozhayskiy; Anna I Krylov
The photoelectron spectrum of elusive cyclic-N3 and characterization of the potential energy surface and vibrational states of the ion.
The Journal of chemical physics 2006;125(8):084306.
2006: Sergey V Levchenko; Hanna Reisler; Anna I Krylov; Oliver Gessner; Albert Stolow; Huancong Shi; Allan L L East
Photodissociation dynamics of the NO dimer. I. Theoretical overview of the ultraviolet singlet excited states.
The Journal of chemical physics 2006;125(8):084301.
2006: Vadim A Mozhayskiy; Dmitri Babikov; Anna I Krylov
Conical and glancing Jahn-Teller intersections in the cyclic trinitrogen cation.
The Journal of chemical physics 2006;124(22):224309.
2006: Piotr A Pieniazek; Stephen E Bradforth; Anna I Krylov
Spectroscopy of the cyano radical in an aqueous environment.
The journal of physical chemistry. A 2006;110(14):4854-65.
2006: Lucas Koziol; Sergey V Levchenko; Anna 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.
The journal of physical chemistry. A 2006;110(8):2746-58.
2006: Anna I Krylov
Spin-flip equation-of-motion coupled-cluster electronic structure method for a description of excited states, bond breaking, diradicals, and triradicals.
Accounts of chemical research 2006;39(2):83-91.
2006: Lyudmila V Slipchenko; Anna I Krylov
Efficient strategies for accurate calculations of electronic excitation and ionization energies: theory and application to the dehydro-m-xylylene anion.
The journal of physical chemistry. A 2006;110(1):291-8.
2005: Anna I Krylov
Triradicals.
The journal of physical chemistry. A 2005;109(47):10638-45.
2005: Tao Wang; Anna I Krylov
The effect of substituents on electronic states' ordering in meta-xylylene diradicals: qualitative insights from quantitative studies.
The Journal of chemical physics 2005;123(10):104304.
2005: Lyudmila V Slipchenko; Anna I Krylov
Spin-conserving and spin-flipping equation-of-motion coupled-cluster method with triple excitations.
The Journal of chemical physics 2005;123(8):084107.
2005: Sergey V Levchenko; Tao Wang; Anna I Krylov
Analytic gradients for the spin-conserving and spin-flipping equation-of-motion coupled-cluster models with single and double substitutions.
The Journal of chemical physics 2005;122(22):224106.
2004: Tamara E Munsch; Lyudmila V Slipchenko; Anna I Krylov; Paul G Wenthold
Reactivity and structure of the 5-dehydro-m-xylylene anion.
The Journal of organic chemistry 2004;69(17):5735-41.
2004: Lyudmila V Slipchenko; Tamara E Munsch; Paul G Wenthold; Anna I Krylov
5-Dehydro-1,3-quinodimethane: a hydrocarbon with an open-shell doublet ground state.
Angewandte Chemie (International ed. in English) 2004;43(6):742-5.
2004: Sergey V Levchenko; Anna I Krylov
Equation-of-motion spin-flip coupled-cluster model with single and double substitutions: Theory and application to cyclobutadiene.
The Journal of chemical physics 2004;120(1):175-85.