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Anna I. Krylov - Publications

Affiliations: 
Chemistry University of Southern California, Los Angeles, CA, United States 
Area:
Computational Studies of Electronic Structure and Spectroscopy of Open-Shell and Electronically Excited Species
Website:
http://iopenshell.usc.edu/krylovgroup/
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Year Citation  Score
2023 Kähler S, Cebreiro-Gallardo A, Pokhilko P, Casanova D, Krylov AI. State-Interaction Approach for Evaluating -Tensors within EOM-CC and RAS-CI Frameworks: Theory and Benchmarks. The Journal of Physical Chemistry. A. 127: 8459-8472. PMID 37774315 DOI: 10.1021/acs.jpca.3c04134  0.795
2023 Jayadev NK, Skomorowski W, Krylov AI. Molecular-Orbital Framework of Two-Electron Processes: Application to Auger and Intermolecular Coulomb Decay. The Journal of Physical Chemistry Letters. 14: 8612-8619. PMID 37728255 DOI: 10.1021/acs.jpclett.3c01966  0.332
2023 Patra A, Krylov AI, Mallikarjun Sharada S. Simulating excited-state complex ensembles: Fluorescence and solvatochromism in amine-arene exciplexes. The Journal of Chemical Physics. 159. PMID 37551803 DOI: 10.1063/5.0158061  0.798
2023 Kim Y, Krylov AI. Two Algorithms for Excited-State Quantum Solvers: Theory and Application to EOM-UCCSD. The Journal of Physical Chemistry. A. PMID 37505075 DOI: 10.1021/acs.jpca.3c02480  0.807
2023 Crawford TD, Krylov AI, Schaefer HF, Van Voorhis T. MQM 2022: The 10th Triennial Conference on Molecular Quantum Mechanics. The Journal of Physical Chemistry. A. 127: 4897-4900. PMID 37317531 DOI: 10.1021/acs.jpca.3c03059  0.519
2023 Grigorenko BL, Polyakov IV, Khrenova MG, Giudetti G, Faraji S, Krylov AI, Nemukhin AV. Multiscale Simulations of the Covalent Inhibition of the SARS-CoV-2 Main Protease: Four Compounds and Three Reaction Mechanisms. Journal of the American Chemical Society. 145: 13204-13214. PMID 37294056 DOI: 10.1021/jacs.3c02229  0.741
2023 Jayadev NK, Ferino-Pérez A, Matz F, Krylov AI, Jagau TC. The Auger spectrum of benzene. The Journal of Chemical Physics. 158: 064109. PMID 36792526 DOI: 10.1063/5.0138674  0.386
2023 Nanda KD, Gulania S, Krylov AI. Theory, implementation, and disappointing results for two-photon absorption cross sections within the doubly electron-attached equation-of-motion coupled-cluster framework. The Journal of Chemical Physics. 158: 054102. PMID 36754800 DOI: 10.1063/5.0135052  0.326
2022 Kotaru S, Pokhilko P, Krylov AI. Spin-orbit couplings within spin-conserving and spin-flipping time-dependent density functional theory: Implementation and benchmark calculations. The Journal of Chemical Physics. 157: 224110. PMID 36546805 DOI: 10.1063/5.0130868  0.761
2022 Mukherjee M, Ragesh Kumar TP, Ranković M, Nag P, Fedor J, Krylov AI. Spectroscopic signatures of states in the continuum characterized by a joint experimental and theoretical study of pyrrole. The Journal of Chemical Physics. 157: 204305. PMID 36456223 DOI: 10.1063/5.0123603  0.416
2022 Ru B, Hart CA, Mabbs R, Gozem S, Krylov AI, Sanov A. Dipole effects in the photoelectron angular distributions of the sulfur monoxide anion. Physical Chemistry Chemical Physics : Pccp. PMID 36129043 DOI: 10.1039/d2cp03337b  0.701
2022 Giudetti G, Polyakov I, Grigorenko BL, Faraji S, Nemukhin AV, Krylov AI. How Reproducible Are QM/MM Simulations? Lessons from Computational Studies of the Covalent Inhibition of the SARS-CoV-2 Main Protease by Carmofur. Journal of Chemical Theory and Computation. PMID 35797455 DOI: 10.1021/acs.jctc.2c00286  0.776
2022 Andersen JH, Nanda KD, Krylov AI, Coriani S. Probing Molecular Chirality of Ground and Electronically Excited States in the UV-vis and X-ray Regimes: An EOM-CCSD Study. Journal of Chemical Theory and Computation. PMID 35187935 DOI: 10.1021/acs.jctc.1c00937  0.313
2021 Epifanovsky E, Gilbert ATB, Feng X, Lee J, Mao Y, Mardirossian N, Pokhilko P, White AF, Coons MP, Dempwolff AL, Gan Z, Hait D, Horn PR, Jacobson LD, Kaliman I, ... ... Krylov AI, et al. Software for the frontiers of quantum chemistry: An overview of developments in the Q-Chem 5 package. The Journal of Chemical Physics. 155: 084801. PMID 34470363 DOI: 10.1063/5.0055522  0.746
2021 Gulania S, Kjønstad EF, Stanton JF, Koch H, Krylov AI. Equation-of-motion coupled-cluster method with double electron-attaching operators: Theory, implementation, and benchmarks. The Journal of Chemical Physics. 154: 114115. PMID 33752380 DOI: 10.1063/5.0041822  0.345
2021 Skomorowski W, Krylov AI. Feshbach-Fano approach for calculation of Auger decay rates using equation-of-motion coupled-cluster wave functions. I. Theory and implementation. The Journal of Chemical Physics. 154: 084124. PMID 33639760 DOI: 10.1063/5.0036976  0.381
2021 Skomorowski W, Krylov AI. Feshbach-Fano approach for calculation of Auger decay rates using equation-of-motion coupled-cluster wave functions. II. Numerical examples and benchmarks. The Journal of Chemical Physics. 154: 084125. PMID 33639736 DOI: 10.1063/5.0036977  0.349
2021 Sen T, Ma Y, Polyakov IV, Grigorenko BL, Nemukhin AV, Krylov AI. Interplay between Locally Excited and Charge Transfer States Governs the Photoswitching Mechanism in the Fluorescent Protein Dreiklang. The Journal of Physical Chemistry. B. PMID 33411528 DOI: 10.1021/acs.jpcb.0c09221  0.669
2020 Pokhilko P, Krylov AI. Effective Hamiltonians derived from equation-of-motion coupled-cluster wave functions: Theory and application to the Hubbard and Heisenberg Hamiltonians. The Journal of Chemical Physics. 152: 094108. PMID 33480739 DOI: 10.1063/1.5143318  0.785
2020 Mroginski MA, Adam S, Amoyal GS, Barnoy A, Bondar AN, Borin V, Church JR, Domratcheva T, Ensing B, Fanelli F, Ferré N, Filiba O, Pedraza-González L, González R, González-Espinoza CE, ... ... Krylov AI, et al. Frontiers in Multiscale Modelling of Photoreceptor Proteins. Photochemistry and Photobiology. PMID 33369749 DOI: 10.1111/php.13372  0.748
2020 Carreras A, Jiang H, Pokhilko P, Krylov AI, Zimmerman PM, Casanova D. Calculation of spin-orbit couplings using RASCI spinless one-particle density matrices: Theory and applications. The Journal of Chemical Physics. 153: 214107. PMID 33291917 DOI: 10.1063/5.0029146  0.799
2020 Vidal ML, Epshtein M, Scutelnic V, Yang Z, Xue T, Leone SR, Krylov AI, Coriani S. Interplay of Open-Shell Spin-Coupling and Jahn-Teller Distortion in Benzene Radical Cation Probed by X-ray Spectroscopy. The Journal of Physical Chemistry. A. PMID 33103904 DOI: 10.1021/acs.jpca.0c08732  0.318
2020 Ivanov MV, Bangerter FH, Wójcik P, Krylov AI. Correction to "Toward Ultracold Organic Chemistry: Prospects of Laser Cooling Large Organic Molecules". The Journal of Physical Chemistry Letters. 9239. PMID 33064480 DOI: 10.1021/acs.jpclett.0c03098  0.514
2020 Vidal ML, Pokhilko P, Krylov AI, Coriani S. Equation-of-Motion Coupled-Cluster Theory to Model L-edge X-Ray Absorption and Photoelectron Spectra. The Journal of Physical Chemistry Letters. PMID 32897075 DOI: 10.1021/Acs.Jpclett.0C02027  0.772
2020 Krylov AI. From orbitals to observables and back. The Journal of Chemical Physics. 153: 080901. PMID 32872858 DOI: 10.1063/5.0018597  0.366
2020 Ivanov MV, Bangerter FH, Wójcik P, Krylov AI. Toward Ultracold Organic Chemistry: Prospects of Laser Cooling Large Organic Molecules. The Journal of Physical Chemistry Letters. 6670-6676. PMID 32787222 DOI: 10.1021/Acs.Jpclett.0C01960  0.629
2020 Ivanov MV, Jagau TC, Zhu GZ, Hudson ER, Krylov AI. In search of molecular ions for optical cycling: a difficult road. Physical Chemistry Chemical Physics : Pccp. PMID 32699869 DOI: 10.1039/D0Cp02921A  0.608
2020 Nanda KD, Krylov AI. A simple molecular orbital picture of RIXS distilled from many-body damped response theory. The Journal of Chemical Physics. 152: 244118. PMID 32611000 DOI: 10.1063/5.0010295  0.376
2020 Kjellsson L, Nanda KD, Rubensson JE, Doumy G, Southworth SH, Ho PJ, March AM, Al Haddad A, Kumagai Y, Tu MF, Schaller RD, Debnath T, Bin Mohd Yusof MS, Arnold C, Schlotter WF, ... ... Krylov AI, et al. Resonant Inelastic X-Ray Scattering Reveals Hidden Local Transitions of the Aqueous OH Radical. Physical Review Letters. 124: 236001. PMID 32603165 DOI: 10.1103/Physrevlett.124.236001  0.322
2020 Gozem S, Seidel R, Hergenhahn U, Lugovoy E, Abel B, Winter B, Krylov AI, Bradforth SE. Probing the Electronic Structure of Bulk Water at the Molecular Lengthscale with Angle-Resolved Photoelectron Spectroscopy. The Journal of Physical Chemistry Letters. PMID 32479725 DOI: 10.1021/Acs.Jpclett.0C00968  0.707
2020 Haggag OS, Malakar P, Pokhilko P, Stanton JF, Krylov AI, Ruhman S. The elusive dynamics of aqueous permanganate photochemistry. Physical Chemistry Chemical Physics : Pccp. PMID 32338267 DOI: 10.1039/C9Cp07028A  0.781
2020 Ivanov MV, Krylov AI, Zilberg S. Long-Range N-N Bonding by Rydberg Electrons. The Journal of Physical Chemistry Letters. 2284-2290. PMID 32125857 DOI: 10.1021/Acs.Jpclett.0C00396  0.663
2020 Gulania S, Jagau TC, Sanov A, Krylov AI. The quest to uncover the nature of benzonitrile anion. Physical Chemistry Chemical Physics : Pccp. PMID 32077457 DOI: 10.1039/C9Cp06484B  0.473
2020 Ivanov MV, Gulania S, Krylov AI. Two Cycling Centers in One Molecule: Communication by Through-Bond Interactions and Entanglement of the Unpaired Electrons. The Journal of Physical Chemistry Letters. PMID 31973526 DOI: 10.1021/Acs.Jpclett.0C00021  0.664
2020 Pokhilko P, Izmodenov D, Krylov AI. Extension of frozen natural orbital approximation to open-shell references: Theory, implementation, and application to single-molecule magnets. The Journal of Chemical Physics. 152: 034105. PMID 31968973 DOI: 10.1063/1.5138643  0.783
2020 Casanova D, Krylov AI. Spin-flip methods in quantum chemistry. Physical Chemistry Chemical Physics : Pccp. PMID 31967133 DOI: 10.1039/C9Cp06507E  0.346
2020 Loh ZH, Doumy G, Arnold C, Kjellsson L, Southworth SH, Al Haddad A, Kumagai Y, Tu MF, Ho PJ, March AM, Schaller RD, Bin Mohd Yusof MS, Debnath T, Simon M, Welsch R, ... ... Krylov AI, et al. Observation of the fastest chemical processes in the radiolysis of water. Science (New York, N.Y.). 367: 179-182. PMID 31919219 DOI: 10.1126/Science.Aaz4740  0.316
2020 Sarangi R, Vidal ML, Coriani S, Krylov AI. On the basis set selection for calculations of core-level states: different strategies to balance cost and accuracy Molecular Physics. DOI: 10.1080/00268976.2020.1769872  0.361
2020 Pokhilko P, Krylov AI. Effective Hamiltonians derived from equation-of-motion coupled-cluster wave functions: Theory and application to the Hubbard and Heisenberg Hamiltonians The Journal of Chemical Physics. 152: 094108. DOI: 10.1063/1.5143318  0.8
2019 Vidal ML, Krylov AI, Coriani S. Dyson orbitals within the fc-CVS-EOM-CCSD framework: theory and application to X-ray photoelectron spectroscopy of ground and excited states. Physical Chemistry Chemical Physics : Pccp. PMID 31696165 DOI: 10.1039/C9Cp03695D  0.46
2019 Sen T, Mamontova AV, Titelmayer AV, Shakhov AM, Astafiev AA, Acharya A, Lukyanov KA, Krylov AI, Bogdanov AM. Influence of the First Chromophore-Forming Residue on Photobleaching and Oxidative Photoconversion of EGFP and EYFP. International Journal of Molecular Sciences. 20. PMID 31652505 DOI: 10.3390/Ijms20205229  0.611
2019 Nanda KD, Vidal ML, Faber R, Coriani S, Krylov AI. How to stay out of trouble in RIXS calculations within equation-of-motion coupled-cluster damped response theory? Safe hitchhiking in the excitation manifold by means of core-valence separation. Physical Chemistry Chemical Physics : Pccp. PMID 31599295 DOI: 10.1039/C9Cp03688A  0.415
2019 Tsuru S, Vidal ML, Pápai M, Krylov AI, Møller KB, Coriani S. Time-resolved near-edge X-ray absorption fine structure of pyrazine from electronic structure and nuclear wave packet dynamics simulations. The Journal of Chemical Physics. 151: 124114. PMID 31575192 DOI: 10.1063/1.5115154  0.428
2019 Grigorenko BL, Polyakov IV, Krylov AI, Nemukhin AV. Computational Modeling Reveals the Mechanism of Fluorescent State Recovery in the Reversibly Photoswitchable Protein Dreiklang. The Journal of Physical Chemistry. B. PMID 31574224 DOI: 10.1021/Acs.Jpcb.9B06988  0.667
2019 Ivanov MV, Bangerter FH, Krylov AI. Towards a rational design of laser-coolable molecules: insights from equation-of-motion coupled-cluster calculations. Physical Chemistry Chemical Physics : Pccp. PMID 31460566 DOI: 10.1039/C9Cp03914G  0.634
2019 Pokhilko P, Krylov AI. Quantitative El-Sayed Rules for Many-Body Wavefunctions from Spinless Transition Density Matrices. The Journal of Physical Chemistry Letters. PMID 31386377 DOI: 10.1021/Acs.Jpclett.9B02120  0.772
2019 Pokhilko P, Epifanovsky E, Krylov AI. General framework for calculating spin-orbit couplings using spinless one-particle density matrices: Theory and application to the equation-of-motion coupled-cluster wave functions. The Journal of Chemical Physics. 151: 034106. PMID 31325926 DOI: 10.1063/1.5108762  0.776
2019 Ahmed M, Daly S, Dessent C, Dopfer O, Gabelica V, Gaigeot MP, Gatchell M, Gerber B, Gibbard J, Johnson C, Johnson M, Jordan K, Krylov A, Lovelock K, Mayer M, et al. Going large(r): general discussion. Faraday Discussions. PMID 31290873 DOI: 10.1039/C9Fd90034A  0.756
2019 Dessent C, Johnson M, Gerber B, Wester R, Asmis K, Avdonin I, Bieske E, Gatchell M, Bull J, Sarre P, Gaigeot MP, Chou CW, Mabbs R, Jordan K, Beyer MK, ... ... Krylov A, et al. Exotic systems: general discussion. Faraday Discussions. PMID 31287122 DOI: 10.1039/C9Fd90035G  0.76
2019 Simons J, Johnson M, Asmis K, McCoy AB, Daly S, Wester R, Rijs A, Sarre P, Gaigeot MP, Mabbs R, Jordan K, Dessent C, Neumark D, Chou CW, Gerber B, ... ... Krylov A, et al. Pushing resolution in frequency and time: general discussion. Faraday Discussions. PMID 31282905 DOI: 10.1039/C9Fd90033K  0.558
2019 Ahmed M, Asmis K, Avdonin I, Beyer MK, Bieske E, Bougueroua S, Chou CW, Daly S, Dopfer O, Ellis-Gibbings L, Gabelica V, Gaigeot MP, Gatchell M, Gerber B, Johnson C, ... ... Krylov A, et al. Controlling internal degrees: general discussion. Faraday Discussions. PMID 31276148 DOI: 10.1039/C9Fd90032B  0.757
2019 Feng X, Epifanovsky E, Gauss J, Krylov AI. Implementation of analytic gradients for CCSD and EOM-CCSD using Cholesky decomposition of the electron-repulsion integrals and their derivatives: Theory and benchmarks. The Journal of Chemical Physics. 151: 014110. PMID 31272185 DOI: 10.1063/1.5100022  0.744
2019 Nijjar P, Krylov AI, Prezhdo OV, Vilesov AF, Wittig C. Triplet Excitons in Small Helium Clusters. The Journal of Physical Chemistry. A. PMID 31260302 DOI: 10.1021/Acs.Jpca.9B03241  0.414
2019 Gulania S, Jagau TC, Krylov AI. EOM-CC guide to Fock-space travel: the C edition. Faraday Discussions. PMID 31089597 DOI: 10.1039/C8Fd00185E  0.41
2019 Nemukhin AV, Grigorenko BL, Khrenova MG, Krylov AI. Computational Challenges in Modeling of Representative Bioimaging Proteins: GFP-Like Proteins, Flavoproteins, and Phytochromes. The Journal of Physical Chemistry. B. PMID 31042385 DOI: 10.1021/Acs.Jpcb.9B00591  0.654
2019 Lopez Vidal M, Feng X, Epifanovsky E, Krylov AI, Coriani S. A new and efficient equation-of-motion coupled-cluster framework for core-excited and core-ionized states. Journal of Chemical Theory and Computation. PMID 30964297 DOI: 10.1021/Acs.Jctc.9B00039  0.789
2019 Barrozo A, Xu B, Gunina AO, Jacobs MI, Wilson KR, Kostko O, Ahmed M, Krylov AI. To Be or Not to Be a Molecular Ion: The Role of Solvent in Photoionization of Arginine. The Journal of Physical Chemistry Letters. PMID 30933520 DOI: 10.1021/Acs.Jpclett.9B00494  0.789
2019 Grigorenko BL, Kots ED, Krylov AI, Nemukhin AV. Modeling of the glycine tripeptide cyclization in the Ser65Gly/Tyr66Gly mutant of green fluorescent protein Mendeleev Communications. 29: 187-189. DOI: 10.1016/J.Mencom.2019.03.024  0.627
2018 Pokhilko P, Shannon R, Glowacki D, Wang H, Krylov AI. Spin-Forbidden Channels in Reactions of Unsaturated Hydrocarbons with O(P). The Journal of Physical Chemistry. A. PMID 30571125 DOI: 10.1021/Acs.Jpca.8B10225  0.754
2018 Krylov A, Windus TL, Barnes T, Marin-Rimoldi E, Nash JA, Pritchard B, Smith DGA, Altarawy D, Saxe P, Clementi C, Crawford TD, Harrison RJ, Jha S, Pande VS, Head-Gordon T. Perspective: Computational chemistry software and its advancement as illustrated through three grand challenge cases for molecular science. The Journal of Chemical Physics. 149: 180901. PMID 30441927 DOI: 10.1063/1.5052551  0.306
2018 Nanda KD, Krylov AI. The effect of polarizable environment on two-photon absorption cross sections characterized by the equation-of-motion coupled-cluster singles and doubles method combined with the effective fragment potential approach. The Journal of Chemical Physics. 149: 164109. PMID 30384698 DOI: 10.1063/1.5048627  0.392
2018 Nanda KD, Krylov AI, Gauss J. Communication: The pole structure of the dynamical polarizability tensor in equation-of-motion coupled-cluster theory. The Journal of Chemical Physics. 149: 141101. PMID 30316259 DOI: 10.1063/1.5053727  0.404
2018 Nijjar P, Krylov AI, Prezhdo OV, Vilesov AF, Wittig C. Conversion of He(2 S) to He( aΣ ) in Liquid Helium. The Journal of Physical Chemistry Letters. 9: 6017-6023. PMID 30272979 DOI: 10.1021/Acs.Jpclett.8B02454  0.441
2018 Matsika S, Krylov AI. Introduction: Theoretical Modeling of Excited State Processes. Chemical Reviews. 118: 6925-6926. PMID 30086645 DOI: 10.1021/Acs.Chemrev.8B00436  0.345
2018 Xu S, Barrozo A, Tender LM, Krylov AI, El-Naggar MY. Multiheme Cytochrome Mediated Redox Conduction Through Shewanella oneidensis MR-1 Cells. Journal of the American Chemical Society. PMID 30056703 DOI: 10.1021/Jacs.8B05104  0.752
2018 Korovina NV, Joy J, Feng X, Feltenberger C, Krylov AI, Bradforth SE, Thompson ME. Linker-Dependent Singlet Fission in Tetracene Dimers. Journal of the American Chemical Society. PMID 30016102 DOI: 10.1021/Jacs.8B04401  0.782
2018 Skomorowski W, Krylov AI. Real and Imaginary Excitons: Making Sense of Resonance Wave Functions by Using Reduced State and Transition Density Matrices. The Journal of Physical Chemistry Letters. 9: 4101-4108. PMID 29979048 DOI: 10.1021/Acs.Jpclett.8B01794  0.428
2018 Pokhilko P, Epifanovsky E, Krylov AI. Double precision is not needed for many-body calculations: Emergent conventional wisdom. Journal of Chemical Theory and Computation. PMID 29969560 DOI: 10.1021/Acs.Jctc.8B00321  0.799
2018 Samanta BR, Sutradhar S, Fernando R, Krylov AI, Reisler H. Electronic Structure and Rydberg-Core Interactions in Hydroxycarbene and Methylhydroxycarbene. The Journal of Physical Chemistry. A. PMID 29954170 DOI: 10.1021/Acs.Jpca.8B04424  0.518
2018 Dodson LG, Savee JD, Gozem S, Shen L, Krylov AI, Taatjes CA, Osborn DL, Okumura M. Vacuum ultraviolet photoionization cross section of the hydroxyl radical. The Journal of Chemical Physics. 148: 184302. PMID 29764149 DOI: 10.1063/1.5024249  0.669
2018 Barrozo A, El-Naggar MY, Krylov A. Distinct Electron Conductance Regimes in Bacterial Decaheme Cytochromes. Angewandte Chemie (International Ed. in English). PMID 29663609 DOI: 10.1002/Anie.201800294  0.773
2018 Ermakova YG, Sen T, Bogdanova YA, Smirnov AY, Baleeva NS, Krylov AI, Baranov MS. Pyridinium Analogues of Green Fluorescent Protein Chromophore: Fluorogenic Dyes With Large Solvent-Dependent Stokes Shift. The Journal of Physical Chemistry Letters. PMID 29589942 DOI: 10.1021/Acs.Jpclett.8B00512  0.34
2018 Faraji S, Matsika S, Krylov AI. Calculations of non-adiabatic couplings within equation-of-motion coupled-cluster framework: Theory, implementation, and validation against multi-reference methods. The Journal of Chemical Physics. 148: 044103. PMID 29390851 DOI: 10.1063/1.5009433  0.738
2018 Skomorowski W, Gulania S, Krylov AI. Bound and continuum-embedded states of cyanopolyyne anions. Physical Chemistry Chemical Physics : Pccp. PMID 29383350 DOI: 10.1039/C7Cp08227D  0.449
2018 Orms N, Krylov AI. Singlet-triplet energy gaps and the degree of diradical character in binuclear copper molecular magnets characterized by spin-flip density functional theory. Physical Chemistry Chemical Physics : Pccp. PMID 29376159 DOI: 10.1039/C7Cp07356A  0.829
2018 Mewes SA, Plasser F, Krylov A, Dreuw A. Benchmarking Excited-State Calculations Using Exciton Properties. Journal of Chemical Theory and Computation. 14: 710-725. PMID 29323887 DOI: 10.1021/Acs.Jctc.7B01145  0.642
2018 Bergantini A, Abplanalp MJ, Pokhilko P, Krylov AI, Shingledecker CN, Herbst E, Kaiser RI. A Combined Experimental and Theoretical Study on the Formation of Interstellar Propylene Oxide (CH3CHCH2O)—A Chiral Molecule The Astrophysical Journal. 860: 108. DOI: 10.3847/1538-4357/Aac383  0.71
2018 Hirshberg B, Gerber RB, Krylov AI. Autocorrelation of electronic wave-functions: a new approach for describing the evolution of electronic structure in the course of dynamics Molecular Physics. 116: 2512-2523. DOI: 10.1080/00268976.2018.1464675  0.799
2018 Farag MH, Krylov AI. Singlet Fission in Perylenediimide Dimers The Journal of Physical Chemistry C. 122: 25753-25763. DOI: 10.1021/Acs.Jpcc.8B05309  0.457
2017 Lyle J, Wedig O, Gulania S, Krylov AI, Mabbs R. Channel branching ratios in CH2CN- photodetachment: Rotational structure and vibrational energy redistribution in autodetachment. The Journal of Chemical Physics. 147: 234309. PMID 29272948 DOI: 10.1063/1.5001475  0.407
2017 Orms N, Rehn D, Dreuw A, Krylov AI. Characterizing bonding patterns in diradicals and triradicals by density-based wave function analysis: A uniform approach. Journal of Chemical Theory and Computation. PMID 29268010 DOI: 10.1021/Acs.Jctc.7B01012  0.811
2017 Orms N, Krylov AI. Modeling Photoelectron Spectra of CuO, Cu2O, and CuO2 Anions With Equation-of-Motion Coupled-Cluster Methods: An Adventure in Fock Space. The Journal of Physical Chemistry. A. PMID 29251931 DOI: 10.1021/Acs.Jpca.7B10620  0.84
2017 Luxon AR, Orms N, Kanters RPF, Krylov AI, Parish CA. An Ab Initio Exploration of the Bergman Cyclization. The Journal of Physical Chemistry. A. PMID 29227675 DOI: 10.1021/Acs.Jpca.7B10576  0.818
2017 Nanda KD, Krylov AI. Effect of the diradical character on static polarizabilities and two-photon absorption cross sections: A closer look with spin-flip equation-of-motion coupled-cluster singles and doubles method. The Journal of Chemical Physics. 146: 224103. PMID 29166070 DOI: 10.1063/1.4984822  0.451
2017 Khrenova MG, Polyakov IV, Grigorenko BL, Krylov AI, Nemukhin AV. Improving the Design of the Triple-Decker Motif in Red Fluorescent Proteins. The Journal of Physical Chemistry. B. PMID 29090574 DOI: 10.1021/Acs.Jpcb.7B07517  0.67
2017 Hossain E, Deng SM, Gozem S, Krylov AI, Wang XB, Wenthold PG. Photoelectron Spectroscopy Study of Quinonimides. Journal of the American Chemical Society. PMID 28732445 DOI: 10.1021/Jacs.7B05197  0.722
2017 Sadybekov A, Krylov AI. Coupled-cluster based approach for core-level states in condensed phase: Theory and application to different protonated forms of aqueous glycine. The Journal of Chemical Physics. 147: 014107. PMID 28688380 DOI: 10.1063/1.4990564  0.833
2017 Grigorenko BL, Krylov AI, Nemukhin AV. Molecular modeling clarifies the mechanism of chromophore maturation in the green fluorescent protein. Journal of the American Chemical Society. PMID 28675933 DOI: 10.1021/Jacs.7B00676  0.654
2017 Nanda KD, Krylov AI. Visualizing the Contributions of Virtual States to Two-Photon Absorption Cross-Sections by Natural Transition Orbitals of Response Transition Density Matrices. The Journal of Physical Chemistry Letters. PMID 28651043 DOI: 10.1021/Acs.Jpclett.7B01422  0.348
2017 Xu S, Smith JET, Gozem S, Krylov AI, Weber JM. Electronic Spectra of Tris(2,2'-bipyridine)-M(II) Complex Ions in Vacuo (M = Fe and Os). Inorganic Chemistry. PMID 28586198 DOI: 10.1021/Acs.Inorgchem.7B00620  0.666
2017 de Wergifosse M, Elles CG, Krylov AI. Two-photon absorption spectroscopy of stilbene and phenanthrene: Excited-state analysis and comparison with ethylene and toluene. The Journal of Chemical Physics. 146: 174102. PMID 28477598 DOI: 10.1063/1.4982045  0.382
2017 Jagau TC, Bravaya KB, Krylov AI. Extending Quantum Chemistry of Bound States to Electronic Resonances. Annual Review of Physical Chemistry. 68: 525-553. PMID 28463649 DOI: 10.1146/Annurev-Physchem-052516-050622  0.825
2017 de Wergifosse M, Houk AL, Krylov AI, Elles CG. Two-photon absorption spectroscopy of trans-stilbene, cis-stilbene, and phenanthrene: Theory and experiment. The Journal of Chemical Physics. 146: 144305. PMID 28411609 DOI: 10.1063/1.4979651  0.371
2017 Kaliman IA, Krylov AI. New algorithm for tensor contractions on multi-core CPUs, GPUs, and accelerators enables CCSD and EOM-CCSD calculations with over 1000 basis functions on a single compute node. Journal of Computational Chemistry. 38: 842-853. PMID 28251682 DOI: 10.1002/Jcc.24713  0.797
2017 Iyer ES, Sadybekov A, Lioubashevski O, Krylov AI, Ruhman S. Rewriting the Story of Excimer Formation in Liquid Benzene. The Journal of Physical Chemistry. A. PMID 28182435 DOI: 10.1021/Acs.Jpca.7B01070  0.81
2017 Manzer S, Epifanovsky E, Krylov AI, Head-Gordon M. A General Sparse Tensor Framework for Electronic Structure Theory. Journal of Chemical Theory and Computation. PMID 28118011 DOI: 10.1021/Acs.Jctc.6B00853  0.595
2017 Ibrahim KZ, Epifanovsky E, Williams S, Krylov AI. Cross-scale efficient tensor contractions for coupled cluster computations through multiple programming model backends Journal of Parallel and Distributed Computing. 106: 92-105. DOI: 10.1016/J.Jpdc.2017.02.010  0.393
2016 Gunina AO, Krylov AI. Probing Electronic Wave Functions of Sodium-Doped Clusters: Dyson Orbitals, Anisotropy Parameters, and Ionization Cross-Sections. The Journal of Physical Chemistry. A. 120: 9841-9856. PMID 27973800 DOI: 10.1021/Acs.Jpca.6B10098  0.828
2016 Nanda KD, Krylov AI. Static polarizabilities for excited states within the spin-conserving and spin-flipping equation-of-motion coupled-cluster singles and doubles formalism: Theory, implementation, and benchmarks. The Journal of Chemical Physics. 145: 204116. PMID 27908122 DOI: 10.1063/1.4967860  0.487
2016 Acharya A, Bogdanov AM, Grigorenko BL, Bravaya KB, Nemukhin AV, Lukyanov KA, Krylov AI. Photoinduced Chemistry in Fluorescent Proteins: Curse or Blessing? Chemical Reviews. PMID 27754659 DOI: 10.1021/Acs.Chemrev.6B00238  0.79
2016 Abplanalp MJ, Gozem S, Krylov AI, Shingledecker CN, Herbst E, Kaiser RI. A study of interstellar aldehydes and enols as tracers of a cosmic ray-driven nonequilibrium synthesis of complex organic molecules. Proceedings of the National Academy of Sciences of the United States of America. PMID 27382172 DOI: 10.1073/Pnas.1604426113  0.643
2016 Gurunathan PK, Acharya A, Ghosh D, Kosenkov D, Kaliman I, Shao Y, Krylov AI, Slipchenko LV. The Extension of the Effective Fragment Potential Method to Macromolecules. The Journal of Physical Chemistry. B. PMID 27314461 DOI: 10.1021/Acs.Jpcb.6B04166  0.813
2016 Bogdanov AM, Acharya A, Titelmayer AV, Mamontova AV, Bravaya KB, Kolomeisky AB, Lukyanov KA, Krylov AI. Turning on and off photoinduced electron transfer in fluorescent proteins by π-stacking, halide binding, and Tyr145 mutations. Journal of the American Chemical Society. PMID 26999576 DOI: 10.1021/Jacs.6B00092  0.806
2016 Feng X, Krylov AI. On couplings and excimers: lessons from studies of singlet fission in covalently linked tetracene dimers. Physical Chemistry Chemical Physics : Pccp. PMID 26910414 DOI: 10.1039/C6Cp00177G  0.779
2016 Jagau TC, Krylov AI. Characterizing metastable states beyond energies and lifetimes: Dyson orbitals and transition dipole moments. The Journal of Chemical Physics. 144: 054113. PMID 26851914 DOI: 10.1063/1.4940797  0.503
2016 Brabec J, Yang C, Epifanovsky E, Krylov AI, Ng E. Reduced-cost sparsity-exploiting algorithm for solving coupled-cluster equations. Journal of Computational Chemistry. PMID 26804120 DOI: 10.1002/Jcc.24293  0.34
2016 Casanova D, Krylov AI. Quantifying local exciton, charge resonance, and multiexciton character in correlated wave functions of multichromophoric systems. The Journal of Chemical Physics. 144: 014102. PMID 26747796 DOI: 10.1063/1.4939222  0.444
2016 Feng X, Casanova D, Krylov AI. Intra- and Intermolecular Singlet Fission in Covalently Linked Dimers Journal of Physical Chemistry C. 120: 19070-19077. DOI: 10.1021/Acs.Jpcc.6B07666  0.795
2015 Jagau TC, Zuev D, Bravaya KB, Epifanovsky E, Krylov AI. Correction to "A Fresh Look at Resonances and Complex Absorbing Potentials: Density Matrix-Based Approach". The Journal of Physical Chemistry Letters. 6: 3866. PMID 26722883 DOI: 10.1021/Acs.Jpclett.5B02017  0.777
2015 Korovina NV, Das S, Nett Z, Feng X, Joy J, Haiges R, Krylov AI, Bradforth SE, Thompson ME. Singlet Fission in a Covalently Linked Cofacial Alkynyltetracene Dimer. Journal of the American Chemical Society. PMID 26693957 DOI: 10.1021/Jacs.5B10550  0.755
2015 Xu S, Gozem S, Krylov AI, Christopher CR, Mathias Weber J. Ligand influence on the electronic spectra of monocationic copper-bipyridine complexes. Physical Chemistry Chemical Physics : Pccp. PMID 26567523 DOI: 10.1039/C5Cp05063D  0.705
2015 Gozem S, Gunina AO, Ichino T, Osborn DL, Stanton JF, Krylov AI. Photoelectron Wave Function in Photoionization: Plane Wave or Coulomb Wave? The Journal of Physical Chemistry Letters. PMID 26509428 DOI: 10.1021/Acs.Jpclett.5B01891  0.786
2015 Zuev D, Jagau TC, Bravaya KB, Epifanovsky E, Shao Y, Sundstrom E, Head-Gordon M, Krylov AI. Erratum: "Complex absorbing potentials within EOM-CC family of methods: Theory, implementation, and benchmarks" [J. Chem. Phys. 141, 024102 (2014)]. The Journal of Chemical Physics. 143: 149901. PMID 26472400 DOI: 10.1063/1.4932100  0.774
2015 Faraji S, Krylov AI. On the Nature of an Extended Stokes Shift in the mPlum Fluorescent Protein. The Journal of Physical Chemistry. B. 119: 13052-62. PMID 26402581 DOI: 10.1021/Acs.Jpcb.5B07724  0.712
2015 Epifanovsky E, Klein K, Stopkowicz S, Gauss J, Krylov AI. Spin-orbit couplings within the equation-of-motion coupled-cluster framework: Theory, implementation, and benchmark calculations. The Journal of Chemical Physics. 143: 064102. PMID 26277122 DOI: 10.1063/1.4927785  0.456
2015 Jagau TC, Dao DB, Holtgrewe NS, Krylov AI, Mabbs R. Same but Different: Dipole-Stabilized Shape Resonances in CuF(-) and AgF(.). The Journal of Physical Chemistry Letters. 6: 2786-93. PMID 26266864 DOI: 10.1021/Acs.Jpclett.5B01174  0.472
2015 Krylov AI, Herbert JM, Furche F, Head-Gordon M, Knowles PJ, Lindh R, Manby FR, Pulay P, Skylaris CK, Werner HJ. What Is the Price of Open-Source Software? The Journal of Physical Chemistry Letters. 6: 2751-4. PMID 26266858 DOI: 10.1021/Acs.Jpclett.5B01258  0.623
2015 Luzanov AV, Casanova D, Feng X, Krylov AI. Quantifying charge resonance and multiexciton character in coupled chromophores by charge and spin cumulant analysis. The Journal of Chemical Physics. 142: 224104. PMID 26071698 DOI: 10.1063/1.4921635  0.77
2015 Grigorenko BL, Nemukhin AV, Polyakov IV, Khrenova MG, Krylov AI. A Light-Induced Reaction with Oxygen Leads to Chromophore Decomposition and Irreversible Photobleaching in GFP-Type Proteins. The Journal of Physical Chemistry. B. 119: 5444-52. PMID 25867185 DOI: 10.1021/Acs.Jpcb.5B02271  0.664
2015 Nanda KD, Krylov AI. Two-photon absorption cross sections within equation-of-motion coupled-cluster formalism using resolution-of-the-identity and Cholesky decomposition representations: Theory, implementation, and benchmarks. The Journal of Chemical Physics. 142: 064118. PMID 25681898 DOI: 10.1063/1.4907715  0.422
2015 Zuev D, Vecharynski E, Yang C, Orms N, Krylov AI. New algorithms for iterative matrix-free eigensolvers in quantum chemistry. Journal of Computational Chemistry. 36: 273-84. PMID 25470492 DOI: 10.1002/Jcc.23800  0.817
2015 Krylov AI, Herbert JM, Furche F, Head-Gordon M, Knowles PJ, Lindh R, Manby FR, Pulay P, Skylaris CK, Werner HJ. What is the price of open-source software? Journal of Physical Chemistry Letters. 6: 2751-2754. DOI: 10.1021/acs.jpclett.5b01258  0.583
2015 Lazzari-Dean J, Krylov AI, Bravaya KB. The effects of resonance delocalization and the extent of π system on ionization energies of model fluorescent proteins chromophores International Journal of Quantum Chemistry. DOI: 10.1002/Qua.24825  0.834
2014 Gozem S, Melaccio F, Valentini A, Filatov M, Huix-Rotllant M, Ferré N, Frutos LM, Angeli C, Krylov AI, Granovsky AA, Lindh R, Olivucci M. Shape of Multireference, Equation-of-Motion Coupled-Cluster, and Density Functional Theory Potential Energy Surfaces at a Conical Intersection. Journal of Chemical Theory and Computation. 10: 3074-84. PMID 26588278 DOI: 10.1021/Ct500154K  0.789
2014 Jagau TC, Krylov AI. Complex Absorbing Potential Equation-of-Motion Coupled-Cluster Method Yields Smooth and Internally Consistent Potential Energy Surfaces and Lifetimes for Molecular Resonances. The Journal of Physical Chemistry Letters. 5: 3078-85. PMID 26278264 DOI: 10.1021/Jz501515J  0.469
2014 Jagau TC, Zuev D, Bravaya KB, Epifanovsky E, Krylov AI. A Fresh Look at Resonances and Complex Absorbing Potentials: Density Matrix-Based Approach. The Journal of Physical Chemistry Letters. 5: 310-5. PMID 26270705 DOI: 10.1021/Jz402482A  0.832
2014 Matsika S, Feng X, Luzanov AV, Krylov AI. What we can learn from the norms of one-particle density matrices, and what we can't: some results for interstate properties in model singlet fission systems. The Journal of Physical Chemistry. A. 118: 11943-55. PMID 25068677 DOI: 10.1021/Jp506090G  0.772
2014 Zuev D, Jagau TC, Bravaya KB, Epifanovsky E, Shao Y, Sundstrom E, Head-Gordon M, Krylov AI. Complex absorbing potentials within EOM-CC family of methods: theory, implementation, and benchmarks. The Journal of Chemical Physics. 141: 024102. PMID 25027994 DOI: 10.1063/1.4885056  0.829
2014 Vegh RB, Bravaya KB, Bloch DA, Bommarius AS, Tolbert LM, Verkhovsky M, Krylov AI, Solntsev KM. Chromophore photoreduction in red fluorescent proteins is responsible for bleaching and phototoxicity. The Journal of Physical Chemistry. B. 118: 4527-34. PMID 24712386 DOI: 10.1021/Jp500919A  0.811
2014 Hirshberg B, Gerber RB, Krylov AI. Calculations predict a stable molecular crystal of N8. Nature Chemistry. 6: 52-6. PMID 24345947 DOI: 10.1038/Nchem.1818  0.786
2014 Skuratov VA, Teterev YG, Lishilin OV, Zager VB, Krylov AI, Kalagin IV. Measurement of heavy ion energy at the test facility of electronic components Instruments and Experimental Techniques. 57: 11-16. DOI: 10.1134/S0020441214010114  0.308
2014 Jagau TC, Zuev D, Bravaya KB, Epifanovsky E, Krylov AI. A fresh look at resonances and complex absorbing potentials: Density matrix-based approach Journal of Physical Chemistry Letters. 5: 310-315. DOI: 10.1021/jz402482a  0.775
2014 Feng X, Kolomeisky AB, Krylov AI. Dissecting the effect of morphology on the rates of singlet fission: Insights from theory Journal of Physical Chemistry C. 118: 19608-19617. DOI: 10.1021/Jp505942K  0.749
2014 Kolomeisky AB, Feng X, Krylov AI. A simple kinetic model for singlet fission: A role of electronic and entropic contributions to macroscopic rates Journal of Physical Chemistry C. 118: 5188-5195. DOI: 10.1021/Jp4128176  0.771
2014 Gozem S, Melaccio F, Valentini A, Filatov M, Huix-Rotllant M, Ferré N, Frutos LM, Angeli C, Krylov AI, Granovsky AA, Lindh R, Olivucci M. Shape of multireference, equation-of-motion coupled-cluster, and density functional theory potential energy surfaces at a conical intersection Journal of Chemical Theory and Computation. 10: 3074-3084. DOI: 10.1021/ct500154k  0.724
2013 Gozem S, Melaccio F, Lindh R, Krylov AI, Granovsky AA, Angeli C, Olivucci M. Mapping the Excited State Potential Energy Surface of a Retinal Chromophore Model with Multireference and Equation-of-Motion Coupled-Cluster Methods. Journal of Chemical Theory and Computation. 9: 4495-506. PMID 26589167 DOI: 10.1021/Ct400460H  0.784
2013 Gozem S, Krylov AI, Olivucci M. Conical Intersection and Potential Energy Surface Features of a Model Retinal Chromophore: Comparison of EOM-CC and Multireference Methods. Journal of Chemical Theory and Computation. 9: 284-92. PMID 26589030 DOI: 10.1021/Ct300759Z  0.796
2013 Grigorenko BL, Nemukhin AV, Polyakov IV, Krylov AI. Triple-Decker Motif for Red-Shifted Fluorescent Protein Mutants. The Journal of Physical Chemistry Letters. 4: 1743-7. PMID 26282988 DOI: 10.1021/Jz4006288  0.662
2013 Epifanovsky E, Wormit M, Ku? T, Landau A, Zuev D, Khistyaev K, Manohar P, Kaliman I, Dreuw A, Krylov AI. New implementation of high-level correlated methods using a general block tensor library for high-performance electronic structure calculations. Journal of Computational Chemistry. 34: 2293-2309. PMID 24159628 DOI: 10.1002/Jcc.23377  0.802
2013 Epifanovsky E, Zuev D, Feng X, Khistyaev K, Shao Y, Krylov AI. General implementation of the resolution-of-the-identity and Cholesky representations of electron repulsion integrals within coupled-cluster and equation-of-motion methods: theory and benchmarks. The Journal of Chemical Physics. 139: 134105. PMID 24116550 DOI: 10.1063/1.4820484  0.809
2013 Grigorenko BL, Nemukhin AV, Polyakov IV, Morozov DI, Krylov AI. First-principles characterization of the energy landscape and optical spectra of green fluorescent protein along the A→I→B proton transfer route. Journal of the American Chemical Society. 135: 11541-9. PMID 23837665 DOI: 10.1021/Ja402472Y  0.69
2013 Khistyaev K, Golan A, Bravaya KB, Orms N, Krylov AI, Ahmed M. Proton transfer in nucleobases is mediated by water. The Journal of Physical Chemistry. A. 117: 6789-97. PMID 23805987 DOI: 10.1021/Jp406029P  0.816
2013 Bravaya KB, Krylov AI. On the photodetachment from the green fluorescent protein chromophore. The Journal of Physical Chemistry. A. 117: 11815-22. PMID 23662849 DOI: 10.1021/Jp4028904  0.836
2013 Yang X, Walpita J, Zhou D, Luk HL, Vyas S, Khnayzer RS, Tiwari SC, Diri K, Hadad CM, Castellano FN, Krylov AI, Glusac KD. Toward organic photohydrides: excited-state behavior of 10-methyl-9-phenyl-9,10-dihydroacridine. The Journal of Physical Chemistry. B. 117: 15290-6. PMID 23659655 DOI: 10.1021/Jp401770E  0.81
2013 Bravaya KB, Zuev D, Epifanovsky E, Krylov AI. 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. 138: 124106. PMID 23556708 DOI: 10.1063/1.4795750  0.838
2013 Ghosh D, Kosenkov D, Vanovschi V, Flick J, Kaliman I, Shao Y, Gilbert AT, Krylov AI, Slipchenko LV. Effective fragment potential method in Q-CHEM: a guide for users and developers. Journal of Computational Chemistry. 34: 1060-70. PMID 23319180 DOI: 10.1002/Jcc.23223  0.807
2013 Feng X, Luzanov AV, Krylov AI. Fission of entangled Spins: An electronic structure perspective Journal of Physical Chemistry Letters. 4: 3845-3852. DOI: 10.1021/Jz402122M  0.78
2013 Grigorenko BL, Nemukhin AV, Polyakov IV, Krylov AI. Triple-decker motif for red-shifted fluorescent protein mutants Journal of Physical Chemistry Letters. 4: 1743-1747. DOI: 10.1021/jz4006288  0.576
2013 Gozem S, Melaccio F, Lindh R, Krylov AI, Granovsky AA, Angeli C, Olivucci M. Mapping the excited state potential energy surface of a retinal chromophore model with multireference and equation-of-motion coupled-cluster methods Journal of Chemical Theory and Computation. 9: 4495-4506. DOI: 10.1021/ct400460h  0.739
2013 Gozem S, Krylov AI, Olivucci M. Conical intersection and potential energy surface features of a model retinal chromophore: Comparison of EOM-CC and multireference methods Journal of Chemical Theory and Computation. 9: 284-292. DOI: 10.1021/ct300759z  0.71
2013 Naseem S, Laurent AD, Carroll EC, Vengris M, Kumauchi M, Hoff WD, Krylov AI, Larsen DS. Photo-isomerization upshifts the pka of the photoactive yellow protein chromophore to contribute to photocycle propagation Journal of Photochemistry and Photobiology a: Chemistry. 270: 43-52. DOI: 10.1016/J.Jphotochem.2013.06.019  0.629
2013 Krylov AI, Gill PMW. Q-Chem: An engine for innovation Wiley Interdisciplinary Reviews: Computational Molecular Science. 3: 317-326. DOI: 10.1002/Wcms.1122  0.416
2012 Ghosh D, Golan A, Takahashi LK, Krylov AI, Ahmed M. A VUV Photoionization and Ab Initio Determination of the Ionization Energy of a Gas-Phase Sugar (Deoxyribose). The Journal of Physical Chemistry Letters. 3: 97-101. PMID 26701259 DOI: 10.1021/Jz201446R  0.57
2012 Grigorenko BL, Nemukhin AV, Morozov DI, Polyakov IV, Bravaya KB, Krylov AI. Toward Molecular-Level Characterization of Photoinduced Decarboxylation of the Green Fluorescent Protein: Accessibility of the Charge-Transfer States. Journal of Chemical Theory and Computation. 8: 1912-20. PMID 26593825 DOI: 10.1021/Ct300043E  0.827
2012 Bravaya KB, Epifanovsky E, Krylov AI. Four Bases Score a Run: Ab Initio Calculations Quantify a Cooperative Effect of H-Bonding and π-Stacking on the Ionization Energy of Adenine in the AATT Tetramer. The Journal of Physical Chemistry Letters. 3: 2726-32. PMID 26295899 DOI: 10.1021/Jz3011139  0.835
2012 Laurent AD, Mironov VA, Chapagain PP, Nemukhin AV, Krylov AI. 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. 116: 12426-40. PMID 22988813 DOI: 10.1021/Jp3060944  0.754
2012 Ghosh D, Acharya A, Tiwari SC, Krylov AI. 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. 116: 12398-405. PMID 22978512 DOI: 10.1021/Jp305022T  0.712
2012 Ku? T, Krylov AI. De-perturbative corrections for charge-stabilized double ionization potential equation-of-motion coupled-cluster method. The Journal of Chemical Physics. 136: 244109. PMID 22755567 DOI: 10.1063/1.4730296  0.422
2012 Bernard YA, Shao Y, Krylov AI. General formulation of spin-flip time-dependent density functional theory using non-collinear kernels: theory, implementation, and benchmarks. The Journal of Chemical Physics. 136: 204103. PMID 22667536 DOI: 10.1063/1.4714499  0.807
2012 Ghosh D, Roy A, Seidel R, Winter B, Bradforth S, Krylov AI. 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. 116: 7269-80. PMID 22497288 DOI: 10.1021/Jp301925K  0.57
2012 Golan A, Bravaya KB, Kudirka R, Kostko O, Leone SR, Krylov AI, Ahmed M. Ionization of dimethyluracil dimers leads to facile proton transfer in the absence of hydrogen bonds. Nature Chemistry. 4: 323-9. PMID 22437719 DOI: 10.1038/Nchem.1298  0.792
2012 Kamarchik E, Rodrigo C, Bowman JM, Reisler H, Krylov AI. Overtone-induced dissociation and isomerization dynamics of the hydroxymethyl radical (CH2OH and CD2OH). I. A theoretical study. The Journal of Chemical Physics. 136: 084304. PMID 22380039 DOI: 10.1063/1.3685891  0.754
2012 Bravaya KB, Subach OM, Korovina N, Verkhusha VV, Krylov AI. 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. 134: 2807-14. PMID 22239269 DOI: 10.1021/Ja2114568  0.805
2012 Diri K, Krylov AI. Electronic states of the benzene dimer: a simple case of complexity. The Journal of Physical Chemistry. A. 116: 653-62. PMID 22103406 DOI: 10.1021/Jp209190E  0.831
2012 Bravaya KB, Grigorenko BL, Nemukhin AV, Krylov AI. Quantum chemistry behind bioimaging: insights from ab initio studies of fluorescent proteins and their chromophores. Accounts of Chemical Research. 45: 265-75. PMID 21882809 DOI: 10.1021/Ar2001556  0.847
2012 Nemirow C, Fine J, Lu Z, Diri K, Krylov AI, Wittig C. Photoionization of tris(2-phenylpyridine)iridium Molecular Physics. 110: 1893-1908. DOI: 10.1080/00268976.2012.689871  0.82
2012 Fine J, Diri K, Krylov AI, Nemirow C, Lu Z, Wittig C. Electronic structure of tris(2-phenylpyridine)iridium: Electronically excited and ionized states Molecular Physics. 110: 1849-1862. DOI: 10.1080/00268976.2012.685899  0.836
2012 Bravaya KB, Epifanovsky E, Krylov AI. Four bases score a run: Ab initio calculations quantify a cooperative effect of H-bonding and π-stacking on the ionization energy of adenine in the AATT tetramer Journal of Physical Chemistry Letters. 3: 2726-2732. DOI: 10.1021/jz3011139  0.8
2012 Ghosh D, Golan A, Takahashi LK, Krylov AI, Ahmed M. A VUV photoionization and ab initio determination of the ionization energy of a gas-phase sugar (deoxyribose) Journal of Physical Chemistry Letters. 3: 97-101. DOI: 10.1021/jz201446r  0.409
2012 Grigorenko BL, Nemukhin AV, Morozov DI, Polyakov IV, Bravaya KB, Krylov AI. Toward molecular-level characterization of photoinduced decarboxylation of the green fluorescent protein: Accessibility of the charge-transfer states Journal of Chemical Theory and Computation. 8: 1912-1920. DOI: 10.1021/ct300043e  0.789
2011 Khistyaev K, Bravaya KB, Kamarchik E, Kostko O, Ahmed M, Krylov AI. The effect of microhydration on ionization energies of thymine. Faraday Discussions. 150: 313-30; discussion 3. PMID 22457954 DOI: 10.1039/C0Fd00002G  0.821
2011 Zuev D, Bravaya KB, Makarova MV, Krylov AI. Effect of microhydration on the electronic structure of the chromophores of the photoactive yellow and green fluorescent proteins. The Journal of Chemical Physics. 135: 194304. PMID 22112079 DOI: 10.1063/1.3660350  0.835
2011 Marcum JC, Krylov AI, Weber JM. Spectroscopy and fragmentation of undercoordinated bromoiridates. The Journal of Physical Chemistry. A. 115: 13482-8. PMID 21988607 DOI: 10.1021/Jp208933Z  0.436
2011 Ku? T, Krylov AI. Using the charge-stabilization technique in the double ionization potential equation-of-motion calculations with dianion references. The Journal of Chemical Physics. 135: 084109. PMID 21895161 DOI: 10.1063/1.3626149  0.453
2011 Bravaya KB, Khrenova MG, Grigorenko BL, Nemukhin AV, Krylov AI. Effect of protein environment on electronically excited and ionized states of the green fluorescent protein chromophore. The Journal of Physical Chemistry. B. 115: 8296-303. PMID 21591720 DOI: 10.1021/Jp2020269  0.827
2011 Ghosh D, Isayev O, Slipchenko LV, Krylov AI. Effect of solvation on the vertical ionization energy of thymine: from microhydration to bulk. The Journal of Physical Chemistry. A. 115: 6028-38. PMID 21500795 DOI: 10.1021/Jp110438C  0.802
2011 Zuev D, Bravaya KB, Crawford TD, Lindh R, Krylov AI. Electronic structure of the two isomers of the anionic form of p-coumaric acid chromophore. The Journal of Chemical Physics. 134: 034310. PMID 21261356 DOI: 10.1063/1.3516211  0.83
2011 Solntsev KM, Ghosh D, Amador A, Josowicz M, Krylov AI. Correction to What Drives the Redox Properties of Model Green Fluorescence Protein Chromophores Journal of Physical Chemistry Letters. 2: 2695-2695. DOI: 10.1021/Jz201353V  0.443
2011 Solntsev KM, Ghosh D, Amador A, Josowicz M, Krylov AI. What drives the redox properties of model green fluorescence protein chromophores? Journal of Physical Chemistry Letters. 2: 2593-2597. DOI: 10.1021/Jz2011397  0.531
2011 Kamarchik E, Krylov AI. Non-condon effects in the one- and two-photon absorption spectra of the green fluorescent protein Journal of Physical Chemistry Letters. 2: 488-492. DOI: 10.1021/Jz101616G  0.754
2010 Polyakov IV, Grigorenko BL, Epifanovsky EM, Krylov AI, Nemukhin AV. Potential Energy Landscape of the Electronic States of the GFP Chromophore in Different Protonation Forms: Electronic Transition Energies and Conical Intersections. Journal of Chemical Theory and Computation. 6: 2377-87. PMID 26613493 DOI: 10.1021/Ct100227K  0.73
2010 Khrenova MG, Nemukhin AV, Grigorenko BL, Krylov AI, Domratcheva TM. Quantum Chemistry Calculations Provide Support to the Mechanism of the Light-Induced Structural Changes in the Flavin-Binding Photoreceptor Proteins. Journal of Chemical Theory and Computation. 6: 2293-302. PMID 26613487 DOI: 10.1021/Ct100179P  0.707
2010 Zadorozhnaya AA, Krylov AI. Ionization-Induced Structural Changes in Uracil Dimers and Their Spectroscopic Signatures. Journal of Chemical Theory and Computation. 6: 705-17. PMID 26613301 DOI: 10.1021/Ct900515A  0.411
2010 Ghosh D, Kosenkov D, Vanovschi V, Williams CF, Herbert JM, Gordon MS, Schmidt MW, Slipchenko LV, Krylov AI. Noncovalent interactions in extended systems described by the effective fragment potential method: theory and application to nucleobase oligomers. The Journal of Physical Chemistry. A. 114: 12739-54. PMID 21067134 DOI: 10.1021/Jp107557P  0.809
2010 Bravaya KB, Kostko O, Dolgikh S, Landau A, Ahmed M, Krylov AI. Electronic structure and spectroscopy of nucleic acid bases: ionization energies, ionization-induced structural changes, and photoelectron spectra. The Journal of Physical Chemistry. A. 114: 12305-17. PMID 21038927 DOI: 10.1021/Jp1063726  0.832
2010 Mozhayskiy V, Goebbert DJ, Velarde L, Sanov A, Krylov AI. Electronic structure and spectroscopy of oxyallyl: a theoretical study. The Journal of Physical Chemistry. A. 114: 6935-43. PMID 20550159 DOI: 10.1021/Jp102183Z  0.814
2010 Kamarchik E, Kostko O, Bowman JM, Ahmed M, Krylov AI. Spectroscopic signatures of proton transfer dynamics in the water dimer cation. The Journal of Chemical Physics. 132: 194311. PMID 20499967 DOI: 10.1063/1.3432198  0.778
2010 Kostko O, Bravaya K, Krylov A, Ahmed M. Ionization of cytosine monomer and dimer studied by VUV photoionization and electronic structure calculations Physical Chemistry Chemical Physics. 12: 2860-2872. PMID 20449376 DOI: 10.1039/B921498D  0.832
2010 Bravaya KB, Kostko O, Ahmed M, Krylov AI. 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. 12: 2292-307. PMID 20449342 DOI: 10.1039/B919930F  0.822
2010 Epifanovsky E, Polyakov I, Grigorenko B, Nemukhin A, Krylov AI. The effect of oxidation on the electronic structure of the green fluorescent protein chromophore. The Journal of Chemical Physics. 132: 115104. PMID 20331319 DOI: 10.1063/1.3336425  0.691
2010 Karpichev B, Koziol L, Diri K, Reisler H, Krylov AI. Electronically excited and ionized states of the CH2CH2OH radical: a theoretical study. The Journal of Chemical Physics. 132: 114308. PMID 20331298 DOI: 10.1063/1.3354975  0.804
2010 Landau A, Khistyaev K, Dolgikh S, Krylov AI. Frozen natural orbitals for ionized states within equation-of-motion coupled-cluster formalism. The Journal of Chemical Physics. 132: 014109. PMID 20078151 DOI: 10.1063/1.3276630  0.838
2010 Zadorozhnaya AA, Krylov AI. Zooming into pi-stacked manifolds of nucleobases: ionized states of dimethylated uracil dimers. The Journal of Physical Chemistry. A. 114: 2001-9. PMID 20055394 DOI: 10.1021/Jp910440D  0.436
2010 Kamarchik E, Koziol L, Reisler H, Bowman JM, Krylov AI. Roaming pathway leading to unexpected water + vinyl products in C 2H4OH dissociation Journal of Physical Chemistry Letters. 1: 3058-3065. DOI: 10.1021/Jz1011884  0.811
2010 Polyakov IV, Grigorenko BL, Epifanovsky EM, Krylov AI, Nemukhin AV. Potential energy landscape of the electronic states of the GFP chromophore in different protonation forms: Electronic transition energies and conical intersections Journal of Chemical Theory and Computation. 6: 2377-2387. DOI: 10.1021/ct100227k  0.687
2010 Khrenova MG, Nemukhin AV, Grigorenko BL, Krylov AI, Domratcheva TM. Quantum chemistry calculations provide support to the mechanism of the light-induced structural changes in the flavin-binding photoreceptor proteins Journal of Chemical Theory and Computation. 6: 2293-2302. DOI: 10.1021/ct100179p  0.609
2009 Polyakov I, Epifanovsky E, Grigorenko B, Krylov AI, Nemukhin A. Quantum Chemical Benchmark Studies of the Electronic Properties of the Green Fluorescent Protein Chromophore: 2. Cis-Trans Isomerization in Water. Journal of Chemical Theory and Computation. 5: 1907-14. PMID 26610015 DOI: 10.1021/Ct9001448  0.714
2009 Epifanovsky E, Polyakov I, Grigorenko B, Nemukhin A, Krylov AI. Quantum Chemical Benchmark Studies of the Electronic Properties of the Green Fluorescent Protein Chromophore. 1. Electronically Excited and Ionized States of the Anionic Chromophore in the Gas Phase. Journal of Chemical Theory and Computation. 5: 1895-906. PMID 26610014 DOI: 10.1021/Ct900143J  0.745
2009 Oana CM, Krylov AI. Cross sections and photoelectron angular distributions in photodetachment from negative ions using equation-of-motion coupled-cluster Dyson orbitals. The Journal of Chemical Physics. 131: 124114. PMID 19791859 DOI: 10.1063/1.3231143  0.376
2009 Manohar PU, Stanton JF, Krylov AI. 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. 131: 114112. PMID 19778105 DOI: 10.1063/1.3231133  0.793
2009 Koziol L, Mozhayskiy VA, Braams BJ, Bowman JM, Krylov AI. Ab initio calculation of the photoelectron spectra of the hydroxycarbene diradicals. The Journal of Physical Chemistry. A. 113: 7802-9. PMID 19569718 DOI: 10.1021/Jp903476W  0.809
2009 Fedorov I, Koziol L, Mollner AK, Krylov AI, Reisler H. Multiphoton ionization and dissociation of diazirine: a theoretical and experimental study. The Journal of Physical Chemistry. A. 113: 7412-21. PMID 19341251 DOI: 10.1021/Jp900204G  0.765
2009 Golubeva AA, Pieniazek PA, Krylov AI. A new electronic structure method for doublet states: configuration interaction in the space of ionized 1h and 2h1p determinants. The Journal of Chemical Physics. 130: 124113. PMID 19334814 DOI: 10.1063/1.3098949  0.846
2009 Pieniazek PA, Sundstrom EJ, Bradforth SE, Krylov AI. Degree of initial hole localization/delocalization in ionized water clusters. The Journal of Physical Chemistry. A. 113: 4423-9. PMID 19281180 DOI: 10.1021/Jp811059Z  0.821
2009 Manohar PU, Koziol L, Krylov AI. 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. 113: 2591-9. PMID 19236028 DOI: 10.1021/Jp810522E  0.822
2009 Golubeva AA, Krylov AI. The effect of pi-stacking and H-bonding on ionization energies of a nucleobase: uracil dimer cation. Physical Chemistry Chemical Physics : Pccp. 11: 1303-11. PMID 19224030 DOI: 10.1039/B817284F  0.836
2009 Casanova D, Slipchenko LV, Krylov AI, Head-Gordon M. Double spin-flip approach within equation-of-motion coupled cluster and configuration interaction formalisms: Theory, implementation, and examples. The Journal of Chemical Physics. 130: 044103. PMID 19191373 DOI: 10.1063/1.3066652  0.82
2009 Reisler H, Krylov AI. Interacting Rydberg and valence states in radicals and molecules: Experimental and theoretical studies International Reviews in Physical Chemistry. 28: 267-308. DOI: 10.1080/01442350902989170  0.401
2009 Mozhayskiy VA, Krylov AI. Jahn-Teller distortions in the electronically excited states of sym-triazine Molecular Physics. 107: 929-938. DOI: 10.1080/00268970802705732  0.804
2009 McCoy AB, Krylov AI, Victoria B. Preface to the robert benny gerber festschrift Journal of Physical Chemistry A. 113: 7161-7162. DOI: 10.1021/Jp902677A  0.413
2009 Polyakov I, Epifanovsky E, Grigorenko B, Krylov AI, Nemukhin A. Quantum chemical benchmark studies of the electronic properties of the green fluorescent protein chromophore: 2. Cis-trans isomerization in water Journal of Chemical Theory and Computation. 5: 1907-1914. DOI: 10.1021/ct9001448  0.623
2009 Epifanovsky E, Polyakov I, Grigorenko B, Nemukhin A, Krylov AI. Quantum chemical benchmark studies of the electronic properties of the green fluorescent protein chromophore. 1. Electronically excited and ionized states of the anionic chromophore in the gas phase Journal of Chemical Theory and Computation. 5: 1895-1906. DOI: 10.1021/ct900143j  0.664
2008 Shepler BC, Epifanovsky E, Zhang P, Bowman JM, Krylov AI, Morokuma K. Photodissociation dynamics of formaldehyde initiated at the T1/S0 minimum energy crossing configurations. The Journal of Physical Chemistry. A. 112: 13267-70. PMID 19053567 DOI: 10.1021/Jp808410P  0.365
2008 Pieniazek PA, Bradforth SE, Krylov AI. Charge localization and Jahn-Teller distortions in the benzene dimer cation. The Journal of Chemical Physics. 129: 074104. PMID 19044757 DOI: 10.1063/1.2969107  0.675
2008 Manohar PU, Krylov AI. 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. 129: 194105. PMID 19026043 DOI: 10.1063/1.3013087  0.784
2008 Mozhayskiy VA, Savee JD, Mann JE, Continetti RE, Krylov AI. 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. 112: 12345-54. PMID 18959397 DOI: 10.1021/Jp806369S  0.809
2008 Karpichev B, Reisler H, Krylov AI, Diri K. Effect of hyperconjugation on ionization energies of hydroxyalkyl radicals. The Journal of Physical Chemistry. A. 112: 9965-9. PMID 18795760 DOI: 10.1021/Jp805250T  0.823
2008 Epifanovsky E, Kowalski K, Fan PD, Valiev M, Matsika S, Krylov AI. On the electronically excited states of uracil. The Journal of Physical Chemistry. A. 112: 9983-92. PMID 18771247 DOI: 10.1021/Jp803758Q  0.489
2008 Savee JD, Mozhayskiy VA, Mann JE, Krylov AI, Continetti RE. The Role of excited-state topology in three-body dissociation of sym-triazine. Science (New York, N.Y.). 321: 826-30. PMID 18687962 DOI: 10.1126/Science.1157617  0.818
2008 Pieniazek PA, VandeVondele J, Jungwirth P, Krylov AI, Bradforth SE. Electronic structure of the water dimer cation. The Journal of Physical Chemistry. A. 112: 6159-70. PMID 18563882 DOI: 10.1021/Jp802140C  0.769
2008 Koziol L, Wang Y, Braams BJ, Bowman JM, Krylov AI. 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. 128: 204310. PMID 18513022 DOI: 10.1063/1.2925452  0.782
2008 Krylov AI. 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. 59: 433-62. PMID 18173379 DOI: 10.1146/Annurev.Physchem.59.032607.093602  0.454
2008 Vanovschi V, Krylov AI, Wenthold PG. Structure, vibrational frequencies, ionization energies, and photoelectron spectrum of the para-benzyne radical anion Theoretical Chemistry Accounts. 120: 45-58. DOI: 10.1007/S00214-007-0305-7  0.823
2007 Oana CM, Krylov AI. 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. 127: 234106. PMID 18154374 DOI: 10.1063/1.2805393  0.478
2007 Fedorov I, Koziol L, Li G, Reisler H, Krylov AI. Vibronic structure and ion core interactions in Rydberg states of diazomethane: an experimental and theoretical investigation. The Journal of Physical Chemistry. A. 111: 13347-57. PMID 18052355 DOI: 10.1021/Jp0768064  0.778
2007 Golubeva AA, Nemukhin AV, Klippenstein SJ, Harding LB, Krylov AI. Performance of the spin-flip and multireference methods for bond breaking in hydrocarbons: a benchmark study. The Journal of Physical Chemistry. A. 111: 13264-71. PMID 18004832 DOI: 10.1021/Jp0764079  0.809
2007 Pieniazek PA, Arnstein SA, Bradforth SE, Krylov AI, Sherrill CD. 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. 127: 164110. PMID 17979322 DOI: 10.1063/1.2795709  0.708
2007 Pieniazek PA, Krylov AI, Bradforth SE. Electronic structure of the benzene dimer cation. The Journal of Chemical Physics. 127: 044317. PMID 17672700 DOI: 10.1063/1.2749506  0.712
2007 Kowalczyk T, Krylov AI. Electronic structure of carbon trioxide and vibronic interactions involving Jahn-Teller states. The Journal of Physical Chemistry. A. 111: 8271-6. PMID 17661455 DOI: 10.1021/Jp073627D  0.772
2007 Koziol L, Winkler M, Houk KN, Venkataramani S, Sander W, Krylov AI. The 1,2,3-tridehydrobenzene triradical: 2B or not 2B? The answer is 2A! The Journal of Physical Chemistry. A. 111: 5071-80. PMID 17518455 DOI: 10.1021/Jp0714522  0.793
2007 Fedorov I, Koziol L, Li G, Parr JA, Krylov AI, Reisler H. Theoretical and experimental investigations of the electronic Rydberg states of diazomethane: assignments and state interactions. The Journal of Physical Chemistry. A. 111: 4557-66. PMID 17480063 DOI: 10.1021/Jp071590R  0.76
2007 Epifanovsky E, Krylov AI. Direct location of the minimum point on intersection seams of potential energy surfaces with equation-of-motion coupled-cluster methods Molecular Physics. 105: 2515-2525. DOI: 10.1080/00268970701549397  0.444
2007 Krylov AI, Slipchenko LV, Levchenko SV. Breaking the curse of the non-dynamical correlation problem: The spin - Flip method Acs Symposium Series. 958: 89-102.  0.774
2006 Babikov D, Mozhayskiy VA, Krylov AI. 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. 125: 084306. PMID 16965011 DOI: 10.1063/1.2335437  0.799
2006 Levchenko SV, Reisler H, Krylov AI, Gessner O, Stolow A, Shi H, East AL. Photodissociation dynamics of the NO dimer. I. Theoretical overview of the ultraviolet singlet excited states. The Journal of Chemical Physics. 125: 084301. PMID 16965006 DOI: 10.1063/1.2222355  0.722
2006 Shao Y, Molnar LF, Jung Y, Kussmann J, Ochsenfeld C, Brown ST, Gilbert AT, Slipchenko LV, Levchenko SV, O'Neill DP, DiStasio RA, Lochan RC, Wang T, Beran GJ, Besley NA, ... ... Krylov AI, et al. Advances in methods and algorithms in a modern quantum chemistry program package. Physical Chemistry Chemical Physics : Pccp. 8: 3172-91. PMID 16902710 DOI: 10.1039/B517914A  0.807
2006 Mozhayskiy VA, Babikov D, Krylov AI. Conical and glancing Jahn-Teller intersections in the cyclic trinitrogen cation. The Journal of Chemical Physics. 124: 224309. PMID 16784276 DOI: 10.1063/1.2204602  0.806
2006 Pieniazek PA, Bradforth SE, Krylov AI. Spectroscopy of the cyano radical in an aqueous environment. The Journal of Physical Chemistry. A. 110: 4854-65. PMID 16599455 DOI: 10.1021/Jp0545952  0.67
2006 Koziol L, Levchenko SV, Krylov AI. 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. 110: 2746-58. PMID 16494386 DOI: 10.1021/Jp055375R  0.846
2006 Krylov AI. 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. 39: 83-91. PMID 16489727 DOI: 10.1021/Ar0402006  0.39
2006 Slipchenko LV, Krylov AI. 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. 110: 291-8. PMID 16392867 DOI: 10.1021/Jp0542827  0.788
2006 Gessner O, Lee AM, Shaffer JP, Reisler H, Levchenko SV, Krylov AI, Underwood JG, Shi H, East AL, Wardlaw DM, Chrysostom ET, Hayden CC, Stolow A. Femtosecond multidimensional imaging of a molecular dissociation. Science (New York, N.Y.). 311: 219-22. PMID 16357226 DOI: 10.1126/Science.1120779  0.663
2006 Wang T, Krylov AI. Electronic structure of the two dehydro-meta-xylylene triradicals and their derivatives Chemical Physics Letters. 425: 196-200. DOI: 10.1016/J.Cplett.2006.05.035  0.413
2005 Wang T, Krylov AI. The effect of substituents on electronic states' ordering in meta-xylylene diradicals: qualitative insights from quantitative studies. The Journal of Chemical Physics. 123: 104304. PMID 16178594 DOI: 10.1063/1.2018645  0.512
2005 Slipchenko LV, Krylov AI. Spin-conserving and spin-flipping equation-of-motion coupled-cluster method with triple excitations. The Journal of Chemical Physics. 123: 084107. PMID 16164282 DOI: 10.1063/1.2006091  0.764
2005 Levchenko SV, Wang T, Krylov AI. 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. 122: 224106. PMID 15974650 DOI: 10.1063/1.1877072  0.679
2004 Munsch TE, Slipchenko LV, Krylov AI, Wenthold PG. Reactivity and structure of the 5-dehydro-m-xylylene anion. The Journal of Organic Chemistry. 69: 5735-41. PMID 15307747 DOI: 10.1021/Jo049555T  0.752
2004 Levchenko SV, Krylov AI. Equation-of-motion spin-flip coupled-cluster model with single and double substitutions: Theory and application to cyclobutadiene. The Journal of Chemical Physics. 120: 175-85. PMID 15267275 DOI: 10.1063/1.1630018  0.677
2004 Slipchenko LV, Munsch TE, Wenthold PG, Krylov AI. 5-Dehydro-1,3-quinodimethane: a hydrocarbon with an open-shell doublet ground state. Angewandte Chemie (International Ed. in English). 43: 742-5. PMID 14755709 DOI: 10.1002/Anie.200352990  0.794
2004 Cristian AMC, Shao Y, Krylov AI. Bonding patterns in benzene triradicals from structural, spectroscopic, and thermochemical perspectives Journal of Physical Chemistry A. 108: 6581-6588. DOI: 10.1021/Jp049007J  0.55
2004 Slipchenko LV, Munsch TE, Wenthold PG, Krylov AI. Cover Picture: 5-Dehydro-1,3-quinodimethane: A Hydrocarbon with an Open-Shell Doublet Ground State (Angew. Chem. Int. Ed. 6/2004) Angewandte Chemie International Edition. 43: 647-647. DOI: 10.1002/Anie.200490009  0.757
2004 Slipchenko LV, Munsch TE, Wenthold PG, Krylov AI. Titelbild: 5-Dehydro-1,3-quinodimethane: A Hydrocarbon with an Open-Shell Doublet Ground State (Angew. Chem. 6/2004) Angewandte Chemie. 116: 663-663. DOI: 10.1002/Ange.200490009  0.759
2003 Cristian AMC, Krylov AI. Electronic structure of the π-bonded Al-C2H4 complex: Characterization of the ground and low-lying excited states Journal of Chemical Physics. 118: 10912-10918. DOI: 10.1063/1.1576212  0.456
2003 Slipchenko LV, Krylov AI. Electronic structure of the 1,3,5-tridehydrobenzene triradical in its ground and excited states Journal of Chemical Physics. 118: 9614-9622. DOI: 10.1063/1.1569845  0.808
2003 Sears JS, Sherrill CD, Krylov AI. A spin-complete version of the spin-flip approach to bond breaking: What is the impact of obtaining spin eigenfunctions? Journal of Chemical Physics. 118: 9084-9094. DOI: 10.1063/1.1568735  0.544
2003 Levchenko SV, Demyanenko AV, Dribinski VL, Potter AB, Reisler H, Krylov AI. Rydberg-valence interactions in CH2Cl→CH2+Cl photodissociation: Dependence of absorption probability on ground state vibrational excitation Journal of Chemical Physics. 118: 9233-9240. DOI: 10.1063/1.1568076  0.686
2003 Slipchenko LV, Krylov AI. Electronic structure of the trimethylenemethane diradical in its ground and electronically excited states: Bonding, equilibrium geometries, and vibrational frequencies Journal of Chemical Physics. 118: 6874-6883. DOI: 10.1063/1.1561052  0.787
2003 Shao Y, Head-Gordon M, Krylov AI. The spin-flip approach within time-dependent density functional theory: Theory and applications to diradicals Journal of Chemical Physics. 118: 4807-4818. DOI: 10.1063/1.1545679  0.693
2002 Slipchenko LV, Krylov AI. Singlet-triplet gaps in diradicals by the spin-flip approach: A benchmark study Journal of Chemical Physics. 117: 4694-4708. DOI: 10.1063/1.1498819  0.757
2002 Krylov AI, David Sherrill C. Perturbative corrections to the equation-of-motion spin-flip self-consistent field model: Application to bond-breaking and equilibrium properties of diradicals Journal of Chemical Physics. 116: 3194-3203. DOI: 10.1063/1.1445116  0.406
2002 Levchenko SV, Krylov AI. Electronic structure of halogen-substituted methyl radicals: Equilibrium geometries and vibrational spectra of CH2Cl and CH2F Journal of Physical Chemistry A. 106: 5169-5176. DOI: 10.1021/Jp020275W  0.661
2001 Jungwirth P, Krylov AI. Small doped 3He clusters: A systematic quantum chemistry approach to fermionic nuclear wave functions and energies Journal of Chemical Physics. 115: 10214-10219. DOI: 10.1063/1.1409355  0.611
2001 Levchenko SV, Krylov AI. Electronic structure of halogen-substituted methyl radicals: Excited states of CH2Cl and CH2F Journal of Chemical Physics. 115: 7485-7494. DOI: 10.1063/1.1400143  0.72
2001 Krylov AI. Spin-flip configuration interaction: An electronic structure model that is both variational and size-consistent Chemical Physics Letters. 350: 522-530. DOI: 10.1016/S0009-2614(01)01316-1  0.338
2001 Krylov AI. Size-consistent wave functions for bond-breaking: The equation-of-motion spin-flip model Chemical Physics Letters. 338: 375-384. DOI: 10.1016/S0009-2614(01)00287-1  0.408
2000 Krylov AI, Sherrill CD, Head-Gordon M. Excited states theory for optimized orbitals and valence optimized orbitals coupled-cluster doubles models Journal of Chemical Physics. 113: 6509-6527. DOI: 10.1063/1.1311292  0.744
2000 Krylov AI. Spin-contamination of coupled-cluster wave functions Journal of Chemical Physics. 113: 6052-6062. DOI: 10.1063/1.1308557  0.363
2000 Gwaltney SR, Sherrill CD, Head-Gordon M, Krylov AI. Second-order perturbation corrections to singles and doubles coupled-cluster methods: general theory and application to the valence optimized doubles model Journal of Chemical Physics. 113: 3548-3560. DOI: 10.1063/1.1286597  0.802
2000 Kong J, White CA, Krylov AI, Sherrill D, Adamson RD, Furlani TR, Lee MS, Lee AM, Gwaltney SR, Adams TR, Ochsenfeld C, Gilbert ATB, Kedziora GS, Rassolov VA, Maurice DR, et al. Q-Chem 2.0: a high-performance ab initio electronic structure program package Journal of Computational Chemistry. 21: 1532-1548. DOI: 10.1002/1096-987X(200012)21:16<1532::Aid-Jcc10>3.0.Co;2-W  0.812
2000 Kong J, White CA, Krylov AI, Sherrill D, Adamson RD, Furlani TR, Lee MS, Lee AM, Gwaltney SR, Adams TR, Ochsenfeld C, Gilbert ATB, Kedziora GS, Rassolov VA, Maurice DR, et al. Q-Chem 2.0: A High-Performance Ab Initio Electronic Structure Program Package Journal of Computational Chemistry. 21: 1532-1548.  0.762
1999 Niv MY, Krylov AI, Gerber RB, Buck U. Photodissociation of HCI adsorbed on the surface of an Ar12 cluster: Nonadiabatic molecular dynamics simulations Journal of Chemical Physics. 110: 11047-11053. DOI: 10.1063/1.479041  0.54
1998 Krylov AI, Sherrill CD, Byrd EFC, Head-Gordon M. Size-consistent wave functions for nondynamical correlation energy: The valence active space optimized orbital coupled-cluster doubles model Journal of Chemical Physics. 109: 10669-10678. DOI: 10.1063/1.477764  0.735
1998 Sherrill CD, Krylov AI, Byrd EFC, Head-Gordon M. Energies and analytic gradients for a coupled-cluster doubles model using variational Brueckner orbitals: Application to symmetry breaking in O4 + Journal of Chemical Physics. 109: 4171-4181. DOI: 10.1063/1.477023  0.636
1997 Krylov AI, Gerber RB. Photodissociation dynamics of HCI in solid Ar: Cage exit, nonadiabatic transitions, and recombination Journal of Chemical Physics. 106: 6574-6587. DOI: 10.1063/1.473657  0.553
1997 Niv MY, Krylov AI, Gerber RB. Photodissociation, electronic relaxation and recombination of HCl in Arn(HCl) clusters: Non-adiabatic molecular dynamics simulations Faraday Discussions. 108: 243-254. DOI: 10.1039/A705649D  0.59
1996 Krylov AI, Gerber RB, Coalson RD. Nonadiabatic dynamics and electronic energy relaxation of Cl(2P) atoms in solid Ar Journal of Chemical Physics. 105: 4626-4635. DOI: 10.1063/1.472305  0.542
1996 Krylov AI, Gerber RB, Gaveau MA, Mestdagh JM, Schilling B, Visticot JP. Spectroscopy, polarization and nonadiabatic dynamics of electronically excited Ba(Ar)n clusters: Theory and experiment Journal of Chemical Physics. 104: 3651-3663. DOI: 10.1063/1.471021  0.567
1994 Krylov AI, Gerber RB. Photodissociation of ICN in solid and in liquid Ar: Dynamics of the cage effect and of excited-state isomerization The Journal of Chemical Physics. 100: 4242-4252. DOI: 10.1063/1.466306  0.548
1994 Krylov AI, Gerber RB, Apkarian VA. Adiabatic approximation and non-adiabatic effects for open-shell atoms in an inert solvent: F atoms in solid Kr Chemical Physics. 189: 261-272. DOI: 10.1016/0301-0104(94)00322-X  0.376
1994 Krylov AI, Gerber RB. Reorientation dynamics of electronic orbitals in condensed phases. Simulations of F(2P) atoms in solid Kr Chemical Physics Letters. 231: 395-400. DOI: 10.1016/0009-2614(94)01293-8  0.538
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