Anna Krylov
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Most Influential Person Now
Theoretical chemist
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Chemistry
Anna Krylov's Degrees
- PhD Chemistry University of Southern California
- Masters Chemistry Moscow State University
- Bachelors Chemistry Moscow State University
Why Is Anna Krylov Influential?
(Suggest an Edit or Addition)According to Wikipedia, Anna I. Krylov is the USC Associates Chair in Natural Sciences and Professor of Chemistry at the University of Southern California , working in the field of theoretical and computational quantum chemistry. She is the inventor of the spin-flip method. Krylov is the president of Q-Chem, Inc. and an elected member of the International Academy of Quantum Molecular Science, the Academia Europaea, and the American Academy of Sciences and Letters.
Anna Krylov's Published Works
Number of citations in a given year to any of this author's works
Total number of citations to an author for the works they published in a given year. This highlights publication of the most important work(s) by the author
Published Works
- Advances in molecular quantum chemistry contained in the Q-Chem 4 program package (2014) (2204)
- Advances in methods and algorithms in a modern quantum chemistry program package. (2006) (2045)
- Equation-of-motion coupled-cluster methods for open-shell and electronically excited species: the Hitchhiker's guide to Fock space. (2008) (736)
- The spin–flip approach within time-dependent density functional theory: Theory and applications to diradicals (2003) (489)
- Q‐Chem 2.0: a high‐performance ab initio electronic structure program package (2000) (388)
- Size-consistent wave functions for bond-breaking: the equation-of-motion spin-flip model (2001) (352)
- Q‐Chem: an engine for innovation (2013) (290)
- Singlet-triplet gaps in diradicals by the spin-flip approach: A benchmark study (2002) (270)
- Equation-of-motion spin-flip coupled-cluster model with single and double substitutions: Theory and application to cyclobutadiene. (2004) (260)
- Spin-flip equation-of-motion coupled-cluster electronic structure method for a description of excited states, bond breaking, diradicals, and triradicals. (2006) (235)
- Software for the frontiers of quantum chemistry: An overview of developments in the Q-Chem 5 package (2021) (234)
- Energies and analytic gradients for a coupled-cluster doubles model using variational Brueckner orbitals: Application to symmetry breaking in O4+ (1998) (212)
- Dyson orbitals for ionization from the ground and electronically excited states within equation-of-motion coupled-cluster formalism: theory, implementation, and examples. (2007) (209)
- Spin-flip configuration interaction: an electronic structure model that is both variational and size-consistent (2001) (209)
- Singlet Fission in a Covalently Linked Cofacial Alkynyltetracene Dimer. (2016) (205)
- Size-consistent wave functions for nondynamical correlation energy: The valence active space optimized orbital coupled-cluster doubles model (1998) (198)
- General formulation of spin-flip time-dependent density functional theory using non-collinear kernels: theory, implementation, and benchmarks. (2012) (173)
- Perturbative corrections to the equation-of-motion spin–flip self-consistent field model: Application to bond-breaking and equilibrium properties of diradicals (2002) (172)
- Photoinduced Chemistry in Fluorescent Proteins: Curse or Blessing? (2017) (168)
- Cross sections and photoelectron angular distributions in photodetachment from negative ions using equation-of-motion coupled-cluster Dyson orbitals. (2009) (156)
- Fission of Entangled Spins: An Electronic Structure Perspective (2013) (155)
- Femtosecond Multidimensional Imaging of a Molecular Dissociation (2006) (149)
- Second order perturbation corrections to singles and doubles coupled-cluster methods: General theory and application to the valence optimized doubles model (2000) (146)
- Shape of Multireference, Equation-of-Motion Coupled-Cluster, and Density Functional Theory Potential Energy Surfaces at a Conical Intersection. (2014) (130)
- New implementation of high‐level correlated methods using a general block tensor library for high‐performance electronic structure calculations (2013) (127)
- A spin-complete version of the spin-flip approach to bond breaking: What is the impact of obtaining spin eigenfunctions? (2003) (126)
- Calculations predict a stable molecular crystal of N8. (2014) (125)
- A noniterative perturbative triples correction for the spin-flipping and spin-conserving equation-of-motion coupled-cluster methods with single and double substitutions. (2008) (125)
- Quantum chemistry behind bioimaging: insights from ab initio studies of fluorescent proteins and their chromophores. (2012) (116)
- Excited states theory for optimized orbitals and valence optimized orbitals coupled-cluster doubles models (2000) (115)
- New and Efficient Equation-of-Motion Coupled-Cluster Framework for Core-Excited and Core-Ionized States. (2018) (113)
- Extending Quantum Chemistry of Bound States to Electronic Resonances. (2017) (107)
- A Simple Kinetic Model for Singlet Fission: A Role of Electronic and Entropic Contributions to Macroscopic Rates (2014) (105)
- Photoelectron wave function in photoionization: plane wave or Coulomb wave? (2015) (103)
- Benchmarking Excited-State Calculations Using Exciton Properties. (2018) (103)
- First-principle protocol for calculating ionization energies and redox potentials of solvated molecules and ions: theory and application to aqueous phenol and phenolate. (2012) (102)
- 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. (2013) (99)
- Complex absorbing potentials within EOM-CC family of methods: theory, implementation, and benchmarks. (2014) (98)
- Frozen natural orbitals for ionized states within equation-of-motion coupled-cluster formalism. (2010) (98)
- Noncovalent interactions in extended systems described by the effective fragment potential method: theory and application to nucleobase oligomers. (2010) (97)
- On the electronically excited states of uracil. (2008) (97)
- 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. (2009) (96)
- Spin-conserving and spin-flipping equation-of-motion coupled-cluster method with triple excitations. (2005) (95)
- A Fresh Look at Resonances and Complex Absorbing Potentials: Density Matrix-Based Approach. (2014) (95)
- Linker-Dependent Singlet Fission in Tetracene Dimers. (2018) (93)
- Effect of solvation on the vertical ionization energy of thymine: from microhydration to bulk. (2011) (92)
- Potential Energy Landscape of the Electronic States of the GFP Chromophore in Different Protonation Forms: Electronic Transition Energies and Conical Intersections. (2010) (92)
- Products of the benzene + O(3P) reaction. (2010) (90)
- Q-Chem 2.0: a high-performance ab initio electronic structure program package (2000) (89)
- Electronic structure and spectroscopy of nucleic acid bases: ionization energies, ionization-induced structural changes, and photoelectron spectra. (2010) (88)
- Effect of protein environment on electronically excited and ionized states of the green fluorescent protein chromophore. (2011) (87)
- Lunar Exploration Neutron Detector for the NASA Lunar Reconnaissance Orbiter (2005) (87)
- A study of interstellar aldehydes and enols as tracers of a cosmic ray-driven nonequilibrium synthesis of complex organic molecules (2016) (84)
- Observation of the fastest chemical processes in the radiolysis of water (2020) (83)
- Electronic structure of the trimethylenemethane diradical in its ground and electronically excited states: Bonding, equilibrium geometries, and vibrational frequencies (2003) (82)
- Interacting Rydberg and valence states in radicals and molecules: experimental and theoretical studies (2009) (82)
- Charge localization and Jahn-Teller distortions in the benzene dimer cation. (2008) (80)
- Double spin-flip approach within equation-of-motion coupled cluster and configuration interaction formalisms: Theory, implementation, and examples. (2009) (80)
- 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. (2009) (78)
- 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. (2007) (78)
- Analytic gradients for the spin-conserving and spin-flipping equation-of-motion coupled-cluster models with single and double substitutions. (2005) (77)
- Dissecting the Effect of Morphology on the Rates of Singlet Fission: Insights from Theory (2014) (77)
- Electronic structure of the water dimer cation. (2008) (73)
- Mapping the Excited State Potential Energy Surface of a Retinal Chromophore Model with Multireference and Equation-of-Motion Coupled-Cluster Methods. (2013) (73)
- Spin-contamination of coupled-cluster wave functions (2000) (73)
- Spin-orbit couplings within the equation-of-motion coupled-cluster framework: Theory, implementation, and benchmark calculations. (2015) (73)
- 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. (2014) (70)
- Non-Condon Effects in the One- and Two-Photon Absorption Spectra of the Green Fluorescent Protein (2011) (67)
- Ionization of dimethyluracil dimers leads to facile proton transfer in the absence of hydrogen bonds. (2012) (66)
- Perspective: Computational chemistry software and its advancement as illustrated through three grand challenge cases for molecular science. (2018) (66)
- Extension of the Effective Fragment Potential Method to Macromolecules. (2016) (64)
- Spectroscopic signatures of proton transfer dynamics in the water dimer cation. (2010) (63)
- Multiheme Cytochrome Mediated Redox Conduction through Shewanella oneidensis MR-1 Cells. (2018) (61)
- Conical Intersection and Potential Energy Surface Features of a Model Retinal Chromophore: Comparison of EOM-CC and Multireference Methods. (2013) (58)
- Ionization of cytosine monomer and dimer studied by VUV photoionization and electronic structure calculations. (2010) (58)
- On couplings and excimers: lessons from studies of singlet fission in covalently linked tetracene dimers. (2016) (57)
- First-principles characterization of the energy landscape and optical spectra of green fluorescent protein along the A→I→B proton transfer route. (2013) (57)
- Complex-scaled equation-of-motion coupled-cluster method with single and double substitutions for autoionizing excited states: theory, implementation, and examples. (2013) (56)
- Bonding Patterns in Benzene Triradicals from Structural, Spectroscopic, and Thermochemical Perspectives (2004) (56)
- Photodissociation dynamics of HCl in solid Ar: Cage exit, nonadiabatic transitions, and recombination (1997) (54)
- Chromophore Photoreduction in Red Fluorescent Proteins Is Responsible for Bleaching and Phototoxicity (2014) (53)
- Roaming Pathway Leading to Unexpected Water + Vinyl Products in C2H4OH Dissociation (2010) (53)
- Electronic structure of the benzene dimer cation. (2007) (53)
- 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. (2015) (52)
- Same but Different: Dipole-Stabilized Shape Resonances in CuF(-) and AgF(.). (2015) (50)
- Characterizing metastable states beyond energies and lifetimes: Dyson orbitals and transition dipole moments. (2016) (49)
- From orbitals to observables and back. (2020) (49)
- 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 (2017) (48)
- Perturbative triples correction for the equation-of-motion coupled-cluster wave functions with single and double substitutions for ionized states: Theory, implementation, and examples. (2009) (47)
- Electronic structure of the two isomers of the anionic form of p-coumaric acid chromophore. (2011) (46)
- A Combined Experimental and Theoretical Study on the Formation of Interstellar Propylene Oxide (CH3CHCH2O)—A Chiral Molecule (2018) (46)
- 5-Dehydro-1,3-quinodimethane: a hydrocarbon with an open-shell doublet ground state. (2004) (46)
- Spin-flip methods in quantum chemistry. (2020) (45)
- Effective fragment potential method in Q‐CHEM: A guide for users and developers (2013) (45)
- Intra- and Intermolecular Singlet Fission in Covalently Linked Dimers (2016) (45)
- Turning On and Off Photoinduced Electron Transfer in Fluorescent Proteins by π-Stacking, Halide Binding, and Tyr145 Mutations. (2016) (45)
- Electronic structure of the 1,3,5-tridehydrobenzene triradical in its ground and excited states (2003) (45)
- Experiment LEND of the NASA Lunar Reconnaissance Orbiter for high-resolution mapping of neutron emission of the Moon. (2008) (43)
- Using the charge-stabilization technique in the double ionization potential equation-of-motion calculations with dianion references. (2011) (43)
- Complex Absorbing Potential Equation-of-Motion Coupled-Cluster Method Yields Smooth and Internally Consistent Potential Energy Surfaces and Lifetimes for Molecular Resonances. (2014) (43)
- The Quantum Chemistry of Open‐Shell Species (2017) (43)
- Nonadiabatic dynamics and electronic energy relaxation of Cl(2P) atoms in solid Ar (1996) (43)
- Singlet Fission in Perylenediimide Dimers (2018) (42)
- Insight into the common mechanism of the chromophore formation in the red fluorescent proteins: the elusive blue intermediate revealed. (2012) (42)
- New algorithms for iterative matrix‐free eigensolvers in quantum chemistry (2015) (42)
- Conical and glancing Jahn-Teller intersections in the cyclic trinitrogen cation. (2006) (40)
- Electronic states of the benzene dimer: a simple case of complexity. (2012) (40)
- Photodissociation of ICN in solid and in liquid Ar: Dynamics of the cage effect and of excited-state isomerization (1994) (40)
- 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. (2012) (40)
- Quantifying charge resonance and multiexciton character in coupled chromophores by charge and spin cumulant analysis. (2015) (39)
- Quantum Chemistry Calculations Provide Support to the Mechanism of the Light-Induced Structural Changes in the Flavin-Binding Photoreceptor Proteins. (2010) (39)
- The effect of microhydration on ionization energies of thymine. (2011) (38)
- Quantum Chemical Benchmark Studies of the Electronic Properties of the Green Fluorescent Protein Chromophore: 2. Cis-Trans Isomerization in Water. (2009) (38)
- The ezSpectra suite: An easy‐to‐use toolkit for spectroscopy modeling (2021) (37)
- Degree of initial hole localization/delocalization in ionized water clusters. (2009) (36)
- A VUV Photoionization and Ab Initio Determination of the Ionization Energy of a Gas-Phase Sugar (Deoxyribose). (2012) (36)
- The effect of pi-stacking and H-bonding on ionization energies of a nucleobase: uracil dimer cation. (2009) (36)
- Equation-of-Motion Coupled-Cluster Theory to Model L-edge X-Ray Absorption and Photoelectron Spectra. (2020) (35)
- Molecular Modeling Clarifies the Mechanism of Chromophore Maturation in the Green Fluorescent Protein. (2017) (35)
- The effect of substituents on electronic states' ordering in meta-xylylene diradicals: qualitative insights from quantitative studies. (2005) (35)
- 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. (2019) (34)
- The Role of Excited-State Topology in Three-Body Dissociation of sym-Triazine (2008) (33)
- Calculations of non-adiabatic couplings within equation-of-motion coupled-cluster framework: Theory, implementation, and validation against multi-reference methods. (2018) (33)
- Coupled-cluster based approach for core-level states in condensed phase: Theory and application to different protonated forms of aqueous glycine. (2017) (33)
- Double Precision Is Not Needed for Many-Body Calculations: Emergent Conventional Wisdom. (2018) (33)
- Photodissociation of HCl adsorbed on the surface of an Ar12 cluster: Nonadiabatic molecular dynamics simulations (1999) (33)
- The effect of oxidation on the electronic structure of the green fluorescent protein chromophore. (2010) (33)
- Visualizing the Contributions of Virtual States to Two-Photon Absorption Cross Sections by Natural Transition Orbitals of Response Transition Density Matrices. (2017) (32)
- Adiabatic approximation and non-adiabatic effects for open-shell atoms in an inert solvent: F atoms in solid Kr (1994) (31)
- Proton transfer in nucleobases is mediated by water. (2013) (31)
- Adiabatic approximation and non-adiabatic effects for open-shell atoms in an inert solvent: F atoms in solid Kr (1994) (31)
- Photodissociation, electronic relaxation and recombination of HCl in Arn(HCl) clusters Non-adiabatic molecular dynamics simulations (1997) (30)
- On the basis set selection for calculations of core-level states: different strategies to balance cost and accuracy (2020) (30)
- Characterizing Bonding Patterns in Diradicals and Triradicals by Density-Based Wave Function Analysis: A Uniform Approach. (2018) (30)
- Performance of the spin-flip and multireference methods for bond breaking in hydrocarbons: a benchmark study. (2007) (30)
- On the photodetachment from the green fluorescent protein chromophore. (2013) (29)
- Effect of microhydration on the electronic structure of the chromophores of the photoactive yellow and green fluorescent proteins. (2011) (29)
- Computational Challenges in Modeling of Representative Bioimaging Proteins: GFP-Like Proteins, Flavoproteins, and Phytochromes. (2019) (29)
- The photoelectron spectrum of elusive cyclic-N3 and characterization of the potential energy surface and vibrational states of the ion. (2006) (29)
- Quantifying local exciton, charge resonance, and multiexciton character in correlated wave functions of multichromophoric systems. (2016) (27)
- Spectroscopy, polarization and nonadiabatic dynamics of electronically excited Ba(Ar)n clusters: Theory and experiment (1996) (27)
- Quantitative El-Sayed Rules for Many-Body Wavefunctions from Spinless Transition Density Matrices. (2019) (27)
- Exploring structural and optical properties of fluorescent proteins by squeezing: modeling high-pressure effects on the mStrawberry and mCherry red fluorescent proteins. (2012) (26)
- Pyridinium Analogues of Green Fluorescent Protein Chromophore: Fluorogenic Dyes with Large Solvent-Dependent Stokes Shift. (2018) (26)
- A new electronic structure method for doublet states: configuration interaction in the space of ionized 1h and 2h1p determinants. (2009) (26)
- Time-resolved near-edge X-ray absorption fine structure of pyrazine from electronic structure and nuclear wave packet dynamics simulations. (2019) (26)
- On the Nature of an Extended Stokes Shift in the mPlum Fluorescent Protein. (2015) (26)
- The theoretical prediction of infrared spectra of trans- and cis-hydroxycarbene calculated using full dimensional ab initio potential energy and dipole moment surfaces. (2008) (26)
- Study of the pd reaction in the astrophysical energy region using the Hall accelerator (2008) (26)
- 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. (2016) (25)
- Photodissociation dynamics of the NO dimer. I. Theoretical overview of the ultraviolet singlet excited states. (2006) (25)
- The 1,2,3-tridehydrobenzene triradical: 2B or not 2B? The answer is 2A! (2007) (25)
- Triple-Decker Motif for Red-Shifted Fluorescent Protein Mutants. (2013) (25)
- Photodissociation dynamics of formaldehyde initiated at the T1/S0 minimum energy crossing configurations. (2008) (25)
- Study of the d (d, n)3He reaction in the astrophysical energy region with the use of the Hall accelerator (2008) (25)
- Rewriting the Story of Excimer Formation in Liquid Benzene. (2017) (24)
- Ab initio calculation of the photoelectron spectra of the hydroxycarbene diradicals. (2009) (24)
- Distinct Electron Conductance Regimes in Bacterial Decaheme Cytochromes. (2018) (24)
- Overtone-induced dissociation and isomerization dynamics of the hydroxymethyl radical (CH2OH and CD2OH). I. A theoretical study. (2012) (24)
- Structure, vibrational frequencies, ionization energies, and photoelectron spectrum of the para-benzyne radical anion (2008) (24)
- A Light-Induced Reaction with Oxygen Leads to Chromophore Decomposition and Irreversible Photobleaching in GFP-Type Proteins. (2015) (23)
- Ligand influence on the electronic spectra of monocationic copper-bipyridine complexes. (2015) (23)
- 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. (2019) (23)
- Dyson orbitals within the fc-CVS-EOM-CCSD framework: theory and application to X-ray photoelectron spectroscopy of ground and excited states. (2019) (23)
- Singlet-triplet energy gaps and the degree of diradical character in binuclear copper molecular magnets characterized by spin-flip density functional theory. (2018) (23)
- Toward Molecular-Level Characterization of Photoinduced Decarboxylation of the Green Fluorescent Protein: Accessibility of the Charge-Transfer States. (2012) (23)
- Spin-Flip Equation-of-Motion Coupled-Cluster Electronic Structure Method for a Description of Excited States, Bond Breaking, Diradicals, and Triradicals (2006) (22)
- TANGRA-Setup for the Investigation of Nuclear Fission Induced by 14.1 MeV Neutrons (2015) (22)
- Electronic structure and spectroscopy of oxyallyl: a theoretical study. (2010) (22)
- Direct location of the minimum point on intersection seams of potential energy surfaces with equation-of-motion coupled-cluster methods (2007) (21)
- Small doped 3He clusters: A systematic quantum chemistry approach to fermionic nuclear wave functions and energies (2001) (21)
- Electronic structure of tris(2-phenylpyridine)iridium: electronically excited and ionized states (2012) (21)
- Real and Imaginary Excitons: Making Sense of Resonance Wave Functions by Using Reduced State and Transition Density Matrices. (2018) (21)
- Electronic structure of carbon trioxide and vibronic interactions involving Jahn-Teller states. (2007) (21)
- Ionization-Induced Structural Changes in Uracil Dimers and Their Spectroscopic Signatures. (2010) (21)
- Effect of a heteroatom on bonding patterns and triradical stabilization energies of 2,4,6-tridehydropyridine versus 1,3,5-tridehydrobenzene. (2009) (20)
- Two Cycling Centers in One Molecule: Communication by Through-Bond Interactions and Entanglement of the Unpaired Electrons. (2020) (19)
- Reorientation dynamics of electronic orbitals in condensed phases: Simulations of F(2P) atoms in solid Kr (1994) (19)
- Two-photon absorption spectroscopy of trans-stilbene, cis-stilbene, and phenanthrene: Theory and experiment. (2017) (19)
- Bound and continuum-embedded states of cyanopolyyne anions. (2018) (19)
- Towards a rational design of laser-coolable molecules: insights from equation-of-motion coupled-cluster calculations. (2019) (19)
- Resonant Inelastic X-Ray Scattering Reveals Hidden Local Transitions of the Aqueous OH Radical. (2020) (19)
- Spin-Forbidden Channels in Reactions of Unsaturated Hydrocarbons with O(3P). (2018) (18)
- 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. (2017) (18)
- X-ray transient absorption reveals the 1Au (nπ*) state of pyrazine in electronic relaxation (2021) (18)
- What Drives the Redox Properties of Model Green Fluorescence Protein Chromophores (2011) (18)
- Table-Top X-ray Spectroscopy of Benzene Radical Cation. (2020) (18)
- Frontiers in Multiscale Modeling of Photoreceptor Proteins (2020) (18)
- Spectroscopy of the cyano radical in an aqueous environment. (2006) (17)
- De-perturbative corrections for charge-stabilized double ionization potential equation-of-motion coupled-cluster method. (2012) (17)
- Toward Ultracold Organic Chemistry: Prospects of Laser Cooling Large Organic Molecules. (2020) (17)
- Electronic Spectra of Tris(2,2'-bipyridine)-M(II) Complex Ions in Vacuo (M = Fe and Os). (2017) (17)
- Extension of frozen natural orbital approximation to open-shell references: Theory, implementation, and application to single-molecule magnets. (2019) (17)
- Zooming into pi-stacked manifolds of nucleobases: ionized states of dimethylated uracil dimers. (2010) (17)
- Beyond vinyl: electronic structure of unsaturated propen-1-yl, propen-2-yl, 1-buten-2-yl, and trans-2-buten-2-yl hydrocarbon radicals. (2006) (17)
- Two-photon absorption spectroscopy of stilbene and phenanthrene: Excited-state analysis and comparison with ethylene and toluene. (2017) (17)
- Toward understanding the redox properties of model chromophores from the green fluorescent protein family: an interplay between conjugation, resonance stabilization, and solvent effects. (2012) (17)
- Reactivity and structure of the 5-dehydro-m-xylylene anion. (2004) (16)
- Vacuum ultraviolet photoionization cross section of the hydroxyl radical. (2018) (16)
- DFT exchange: sharing perspectives on the workhorse of quantum chemistry and materials science (2022) (16)
- Ground tests with active neutron instrumentation for the planetary science missions (2015) (15)
- Implementation of analytic gradients for CCSD and EOM-CCSD using Cholesky decomposition of the electron-repulsion integrals and their derivatives: Theory and benchmarks. (2019) (15)
- Electronic structure of halogen-substituted methyl radicals: Excited states of CH2Cl and CH2F (2001) (15)
- Interplay of Open-Shell Spin-Coupling and Jahn-Teller Distortion in Benzene Radical Cation Probed by X-ray Spectroscopy. (2020) (15)
- Probing Electronic Wave Functions of Sodium-Doped Clusters: Dyson Orbitals, Anisotropy Parameters, and Ionization Cross-Sections. (2016) (15)
- 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. (2018) (15)
- Introduction: Theoretical Modeling of Excited State Processes. (2018) (15)
- What Is the Price of Open-Source Software? (2015) (15)
- Study of bound hydrogen in powders of diamond nanoparticles (2011) (15)
- Upgrading the genome facility for radiobiological experiments with heavy-ion beams (2013) (14)
- Conical for stepwise, glancing for concerted: the role of the excited-state topology in the three-body dissociation of sym-triazine. (2008) (14)
- Toward organic photohydrides: excited-state behavior of 10-methyl-9-phenyl-9,10-dihydroacridine. (2013) (14)
- Effective Hamiltonians derived from equation-of-motion coupled-cluster wave functions: Theory and application to the Hubbard and Heisenberg Hamiltonians. (2019) (14)
- Photoelectron Spectroscopy Study of Quinonimides. (2017) (14)
- A simple molecular orbital picture of RIXS distilled from many-body damped response theory. (2020) (13)
- Study of the d(p, γ)3He reaction at ultralow energies using a zirconium deuteride target (2013) (13)
- Photo-isomerization upshifts the pKa of the Photoactive Yellow Protein chromophore to contribute to photocycle propagation (2013) (13)
- Efficient strategies for accurate calculations of electronic excitation and ionization energies: theory and application to the dehydro-m-xylylene anion. (2006) (13)
- Feshbach-Fano approach for calculation of Auger decay rates using equation-of-motion coupled-cluster wave functions. I. Theory and implementation. (2020) (13)
- Analysis and tuning of libtensor framework on multicore architectures (2014) (12)
- Effect of hyperconjugation on ionization energies of hydroxyalkyl radicals. (2008) (12)
- Multiphoton ionization and dissociation of diazirine: a theoretical and experimental study. (2009) (12)
- Jahn–Teller distortions in the electronically excited states of sym-triazine (2009) (12)
- In search of molecular ions for optical cycling: a difficult road. (2020) (12)
- Electronic Structure of Halogen-Substituted Methyl Radicals: Equilibrium Geometries and Vibrational Spectra of CH2Cl and CH2F (2002) (12)
- Measurement of the astrophysical S factor for dd interaction at ultralow deuteron-collision energies using the inverse Z pinch (2003) (11)
- Equation-of-motion coupled-cluster method with double electron-attaching operators: Theory, implementation, and benchmarks. (2020) (11)
- An ab Initio Exploration of the Bergman Cyclization. (2018) (11)
- Feshbach-Fano approach for calculation of Auger decay rates using equation-of-motion coupled-cluster wave functions. II. Numerical examples and benchmarks. (2020) (11)
- How to Stay out of Trouble in RIXS Calculations Within the Equation-of-Motion Coupled-Cluster Damped Response Theory Framework? Safe Hitchhiking in the Excitation Manifold by Means of Core-Valence Separation (2019) (11)
- Probing the Electronic Structure of Bulk Water at the Molecular Length Scale with Angle-Resolved Photoelectron Spectroscopy (2020) (11)
- Interplay between Locally Excited and Charge Transfer States Governs the Photoswitching Mechanism in the Fluorescent Protein Dreiklang. (2020) (11)
- Influence of the First Chromophore-Forming Residue on Photobleaching and Oxidative Photoconversion of EGFP and EYFP (2019) (11)
- Communication: The pole structure of the dynamical polarizability tensor in equation-of-motion coupled-cluster theory. (2018) (11)
- Electronic structure of the two dehydro-meta-xylylene triradicals and their derivatives (2006) (10)
- Multilayer passive shielding of scintillation detectors based on BGO, NaI(Tl), and stilbene crystals operating in intense neutron fields with an energy of 14.1 MeV (2015) (10)
- REVIEW ARTICLE Interacting Rydberg and valence states in radicals and molecules: experimental and theoretical studies (2009) (10)
- An assessment of different electronic structure approaches for modeling time-resolved x-ray absorption spectroscopy (2021) (10)
- Particle accelerator-based simulation of the radiation environment on board spacecraft for manned interplanetary missions (2017) (10)
- Correction: Dyson orbitals within the fc-CVS-EOM-CCSD framework: theory and application to X-ray photoelectron spectroscopy of ground and excited states. (2020) (10)
- A General Sparse Tensor Framework for Electronic Structure Theory. (2017) (10)
- Rydberg–valence interactions in CH2Cl→CH2+Cl photodissociation: Dependence of absorption probability on ground state vibrational excitation (2003) (10)
- Computational Modeling Reveals the Mechanism of Fluorescent State Recovery in the Reversibly Photoswitchable Protein Dreiklang. (2019) (10)
- Calculation of spin-orbit couplings using RASCI spinless one-particle density matrices: Theory and applications. (2020) (10)
- EOM-CC guide to Fock-space travel: the C2 edition. (2018) (10)
- Modeling Photoelectron Spectra of CuO, Cu2O, and CuO2 Anions with Equation-of-Motion Coupled-Cluster Methods: An Adventure in Fock Space. (2018) (9)
- Turning On and O ff Photoinduced Electron Transfer in Fluorescent Proteins by π-Stacking , Halide Binding , and Tyr 145 Mutations (2016) (9)
- Is Solid Copper Oxalate a Spin Chain or a Mixture of Entangled Spin Pairs? (2020) (9)
- detectors in experiments at the powerful pulsed accelerators (2002) (9)
- Concept of Plasma Heating and Current Drive Neutral Beam System for Fusion Neutron Source DEMO-FNS (2018) (9)
- Cross-scale efficient tensor contractions for coupled cluster computations through multiple programming model backends (2017) (8)
- Breaking the curse of the non-dynamical correlation problem : The spin-flip method (2007) (8)
- Probing the Electronic Structure of Bulk Water at the Molecular Lengthscale with Angle-Resolved Photoelectron Spectroscopy. (2020) (8)
- Study of the pd reaction at ultralow energies using hydrogen liner plasma (2005) (8)
- Cherry-picking resolvents: A general strategy for convergent coupled-cluster damped response calculations of core-level spectra. (2020) (8)
- Application of inverse Z-pinch for study of the pd reaction at keV energy range (2006) (8)
- First Results for Laboratory Tests of a Concept of Space Gamma-Spectrometer with Tagged Protons Method at the JINR Particle Accelerator (2019) (7)
- Reference Neutron Fields for Metrology of Radiation Monitoring (1994) (7)
- Erratum: "Complex absorbing potentials within EOM-CC family of methods: Theory, implementation, and benchmarks" [J. Chem. Phys. 141, 024102 (2014)]. (2015) (7)
- The Middle Science: Traversing Scale In Complex Many-Body Systems (2021) (7)
- GEANT4, MCNPX, and SHIELD code comparison concerning relativistic heavy ion interaction with matter (2014) (6)
- Improving the Design of the Triple-Decker Motif in Red Fluorescent Proteins. (2017) (6)
- Photoionization of tris(2-phenylpyridine)iridium (2012) (6)
- Astrophysical S-factor of T(4He, γ)7Li reaction at Ecm = 15.7 keV (2017) (6)
- The Effects of Resonance Delocalization and the Extent of p System on Ionization Energies of Model Fluorescent Proteins Chromophores (2015) (6)
- Photoelectron photofragment coincidence spectroscopy of aromatic carboxylates: benzoate and p-coumarate. (2021) (6)
- The quest to uncover the nature of benzonitrile anion. (2019) (6)
- Tokamak DEMO-FNS: Concept of magnet system and vacuum chamber (2016) (6)
- Modeling of the glycine tripeptide cyclization in the Ser65Gly/Tyr66Gly mutant of green fluorescent protein (2019) (6)
- Channel branching ratios in CH2CN- photodetachment: Rotational structure and vibrational energy redistribution in autodetachment. (2017) (6)
- The Peril of Politicizing Science. (2021) (6)
- Electronically excited and ionized states of the CH2CH2OH radical: a theoretical study. (2010) (6)
- Correction to "A Fresh Look at Resonances and Complex Absorbing Potentials: Density Matrix-Based Approach". (2015) (6)
- Magnetic exchange interactions in binuclear and tetranuclear iron(III) complexes described by spin‐flip DFT and Heisenberg effective Hamiltonians (2021) (6)
- Probing Molecular Chirality of Ground and Electronically Excited States in the UV-vis and X-ray Regimes: An EOM-CCSD Study. (2021) (6)
- Effect of pd and dd reactions enhancement in deuterides TiD2, ZrD2 and Ta2D in the astrophysical energy range (2016) (6)
- The elusive dynamics of aqueous permanganate photochemistry. (2020) (5)
- Background determination for the neutron-neutron scattering experiment at the reactor YAGUAR (2007) (5)
- Measuring the astrophysical S factors and the cross sections of the p(d, γ)3He reaction in the ultralow energy region using a zirconium deuteride target (2013) (5)
- Test facility for nuclear planetology instruments (2016) (5)
- A Direct Measurement of the Neutron-Neutron Scattering Length: Progress and Status (2005) (5)
- Comparison of Sensitivities of Semiconductor (HPGe) and Scintillation (CeBr3) Detectors in the Measurement of Gamma Spectra Induced by Neutrons in the Model of Planetary Soil (2018) (5)
- DViN-2 Stationary Inspection Complex (2009) (5)
- The orbital picture of the first dipole hyperpolarizability from many-body response theory. (2021) (5)
- Theoretical and experimental investigations of the electronic Rydberg states of diazomethane: assignments and state interactions. (2007) (5)
- Electronic structure of the p-bonded Al-C 2 H 4 complex: Characterization of the ground and low-lying excited states (2003) (5)
- Equation-of-Motion Coupled-Cluster Protocol for Calculating Magnetic Properties: Theory and Applications to Single-Molecule Magnets. (2021) (5)
- Long-range N-N Bonding by Rydberg Electrons. (2020) (4)
- Conversion of He(23 S) to He2( a3Σ u+) in Liquid Helium. (2018) (4)
- Ground tests of the Dynamic Albedo of Neutron instrument operation in the passive mode with a Martian soil model (2017) (4)
- To Be or Not To Be a Molecular Ion: The Role of the Solvent in Photoionization of Arginine. (2019) (4)
- Radical Cation. (4)
- libwfa: Wavefunction analysis tools for excited and open‐shell electronic states (2022) (4)
- Using a hall accelerator to investigate d(d, n)3He and d(p, γ)3He reactions in the astrophysical energy region (2010) (4)
- Electronic Structure and Rydberg-Core Interactions in Hydroxycarbene and Methylhydroxycarbene. (2018) (4)
- Role of the Electron-Dipole Interaction in Photodetachment Angular Distributions. (2021) (3)
- Preliminary results of the study of the d(d,n)3He reaction in the astrophysical energy range with the use of a Hall plasma accelerator (2007) (3)
- A method for investigation of the D(4He, γ)6Li reaction in the Ultralow energy region under a high background (2016) (3)
- Studying the D(p, γ)3He reaction in zirconium deuteride within the proton energy range of 9–35 keV (2015) (3)
- Ground tests of nuclear planetology instruments at the JINR experimental facility (2016) (3)
- The Pole Structure of the Dynamical Polarizability Tensor in Equation-of-Motion Coupled-Cluster Theory (2018) (3)
- DYNAMICS OF THE CAGE EFFECT FOR MOLECULAR PHOTODISSOCIATION IN SOLIDS (1994) (3)
- Reduced‐cost sparsity‐exploiting algorithm for solving coupled‐cluster equations (2016) (3)
- Spectroscopic signatures of states in the continuum characterized by a joint experimental and theoretical study of pyrrole. (2022) (3)
- Measurement of heavy ion energy at the test facility of electronic components (2014) (3)
- Selection of conditions for production of maximum H beam current density from multicusp source (2008) (2)
- RIXS Reveals Hidden Local Transitions of the Aqueous OH Radical. (2020) (2)
- Ionization of dimethyluracil dimers leads to facile proton transfer in the absence of H-bonds (2011) (2)
- Royal Society of Chemistry Provides Guidelines for Censorship to its Editors (2022) (2)
- Determination of the enhancement factor and the electron screening potential in the $$\hbox {D}(^{{3}}\hbox {He}, \hbox {p})^{4}\hbox {He}$$D(3He,p)4He reaction using TiD targets (2020) (2)
- Dissociative electron attachment in C2H via electronic resonances (2021) (2)
- Vibronic structure and ion core interactions in Rydberg states of diazomethane: an experimental and theoretical investigation. (2007) (2)
- Spin-orbit couplings within spin-conserving and spin-flipping time-dependent density functional theory: Implementation and benchmark calculations. (2022) (2)
- Tests of the space gamma spectrometer prototype at the JINR experimental facility with different types of neutron generators (2017) (2)
- How Reproducible Are QM/MM Simulations? Lessons from Computational Studies of the Covalent Inhibition of the SARS-CoV-2 Main Protease by Carmofur. (2022) (2)
- Investigation of the D(3He, p)4He reaction on ZrD targets in the energy region of 16–34 keV (2019) (2)
- Minimum Energy Crossing Configurations (2008) (1)
- Modeling and optimization of the neutral beam line for plasma heating and current drive for the DEMO-FNS fusion neutron source project (2020) (1)
- Experimental determination of the electron screening potential energy for the d(d, n)3He Reaction in ZrD2 and D2O in the ultralow energy region (2010) (1)
- MULTIPHOTON IONIZATION AND DISSOCIATION OF DIAZIRINE (2009) (1)
- Investigation of the reaction D(4He, γ)6Li at ultralow energies (2016) (1)
- The effect of p-stacking and H-bonding on ionization energies of a nucleobase : uracil dimer cation w (2009) (1)
- Origin of Magnetic Anisotropy in Nickelocene Molecular Magnet and Resilience of Its Magnetic Behavior (2023) (1)
- Correction: 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. (2020) (1)
- The Auger spectrum of benzene. (2023) (1)
- Cover Picture: 5‐Dehydro‐1,3‐quinodimethane: A Hydrocarbon with an Open‐Shell Doublet Ground State (Angew. Chem. Int. Ed. 6/2004) (2004) (1)
- Cherry-Picking Resolvents: Recovering the Valence Contribution in X-ray Two-Photon Absorption within the Core-Valence-Separated Equation-of-Motion Coupled-Cluster Response Theory. (2022) (1)
- Upgrading the Scanning Two-Dimensional Ionization Profile Monitor in Beam Transport Lines (2020) (1)
- Study of the possibility of solving cosmological lithium problem in an accelerator experiment (2017) (1)
- High Energy Neutron Spectrometry in Mixed Radiation Fields Behind Accelerator Shielding (1990) (1)
- Physical aspects on injecting system for large tokamaks and open traps (1980) (1)
- Autocorrelation of electronic wave-functions: a new approach for describing the evolution of electronic structure in the course of dynamics (2018) (1)
- Supplementary acceleration of intense beams of negative hydrogen ions (1987) (0)
- PROBING EXCITED STATES BY PHOTOELECTRON IMAGING: DYSON ORBITALS WITHIN EQUATION OF MOTION COUPLED-CLUSTER FORMALISM (2007) (0)
- Non-adiabatic couplings in the EOM-CC framework (2018) (0)
- RIXS Reveals Hidden Electronic Transitions of the Aqueous OH Radical (2020) (0)
- Issue Information (2017) (0)
- Earle K. Plyler Prize for Molecular Spectroscopy & Dynamics talk: Quantum Chemistry in the Continuum (2020) (0)
- Molecular Modeling Clari fi es the Mechanism of Chromophore Maturation in the Green Fluorescent Protein (2017) (0)
- Double Precision Is Not Needed for Many-Body Calculations: New Conventional Wisdom (2018) (0)
- Predictive Electronic Structure Methods for Model Charge Transfer Systems (2010) (0)
- Theoretical modeling of spin-forbidden channels in combustion reactions (Final Report) (2019) (0)
- The effect of p-stacking, H-bonding, and electrostatic interactions on the ionization energies of nucleic acid bases: adenine–adenine, thymine–thymine and adenine–thymine dimersw (2010) (0)
- ELECTRONIC STRUCTURE OF N$_2$ DIMER CATION (2009) (0)
- On the prospects of optical cycling in diatomic cations: effects of transition metals, spin–orbit couplings, and multiple bonds (2022) (0)
- Lawrence Berkeley National Laboratory Recent Work Title Cross-scale efficient tensor contractions for coupled cluster computations through multiple programming model (2017) (0)
- LOCATING MINIMUM ENERGY CROSSING POINTS USING EOM-CC METHODS (2009) (0)
- Theory, implementation, and disappointing results for two-photon absorption cross sections within the doubly electron-attached equation-of-motion coupled-cluster framework. (2023) (0)
- Tribute to Hanna Reisler. (2019) (0)
- Influence of Transition Metal Electron Configuration on the Structure of Metal-EDTA Complexes. (2023) (0)
- University of Groningen Calculations of non-adiabatic couplings within equation-of-motion coupled-cluster framework (2018) (0)
- Theoretical predictions of bound and continuum states in cyanopolyyne anions (2017) (0)
- Dipole effects in the photoelectron angular distributions of the sulfur monoxide anion. (2022) (0)
- Probing the Electronic Structure of Bulk Water at the Molecular Lengthscale with Angle-Resolved Photoelectron Spectroscopy: Supplemental Information (2020) (0)
- Spin frustration, zero-field splittings, and Jahn-Teller effects in trinuclear copper SMMs: Insights from spin-flip calculations (2019) (0)
- Titelbild: 5‐Dehydro‐1,3‐quinodimethane: A Hydrocarbon with an Open‐Shell Doublet Ground State (Angew. Chem. 6/2004) (2004) (0)
- Triplet Excitons in Small Helium Clusters. (2019) (0)
- PHOTOELECTRON SPECTRA FROM WAVE PACKET DYNAMICS (2007) (0)
- Metastable Autoionizing States of Molecules and Radicals in Highly Energetic Environment (2016) (0)
- Vibratory drier for the chemical industry (2006) (0)
- Spin-Forbidden Channels in the Reactions of Unsaturated Hydrocarbons and O( 3 P) (2018) (0)
- Charge-transfer-to-solvent states provide a sensitive spectroscopic probe of the local solvent structure around anions (2022) (0)
- Signatures of the Bromine Atom and Open-Shell Spin Coupling in the X-ray Spectrum of the Bromobenzene Cation. (2023) (0)
- Correction to "Toward Ultracold Organic Chemistry: Prospects of Laser Cooling Large Organic Molecules". (2020) (0)
- Title Complex absorbing potentials within EOM-CC family of methods : Theory , implementation , and benchmarks Permalink (2014) (0)
- Application of Effective Fragment Potential Methos to the Redox Potential of Green Fluorescent Protein (2011) (0)
- The 1 , 2 , 3-Tridehydrobenzene Triradical : 2 B or Not 2 B ? The Answer is 2 A ! (0)
- MODELING ON THE PHASOTRON PROTONS BEAM OF THE NEUTRON FIELDS GENERATED INSIDE SPACECRAFT (2017) (0)
- Covariant parametrization of nondiagonal matrix elements of the electromagnetic current by means of multipole form factors. Bosons (1977) (0)
- Feature Article (0)
- FORMATION OF EXCITED H$_3$O STATES BY CHARGE TRANSFER FROM Cs (2009) (0)
- HIGH-ENERGY NEUTRON SPECTROMETRY IN RADIATION FIELDS BEHING THE SHIELDINGSOF ACCELERATORS AT THE JOINT INSTITUTE FOR NUCLEAR RESEARCH (1992) (0)
- Dynamics of hydrogen liner formation in the inverse Z-pinch configuration at the MIG generator. First results on the study of the Pd reaction (2004) (0)
- Experimental setup for ground-based measurements in preparing cosmic experiments to study nuclear planetology (2017) (0)
- Study of the possibility of solving cosmological lithium problem in an accelerator experiment (2017) (0)
- Spectroscopy and fragmentation of undercoordinated bromoiridates. (2011) (0)
- Quantum computing and quantum information storage. (2021) (0)
- 1. GAMMA AND NEUTRON SPECTROSCOPY OF PLANETS Investigating the elemental composition of soil on inner planets of the Solar System with orbiters and landers is one of the primary objectives of planetology (2016) (0)
- Determination of the enhancement factor and the electron screening potential in the D ( 3 He , p ) 4 He reaction using TiD targets (2020) (0)
- Experimental setup for ground-based measurements in preparing cosmic experiments to study nuclear planetology (2017) (0)
- The measurement of the absorbed dose in thin blood samples irradiated by relativistic protons (2001) (0)
- A New Refractory Economical-Composition Alloy for Prolonged Service at High Temperatures, (1970) (0)
- On the gas desorption problem in the nn-experiment at the YAGUAR reacror (0)
- Neutron dose equivalent determination in the energy range from thermal to high energy neutrons (1990) (0)
- Correction to What Drives the Redox Properties of Model Green Fluorescence Protein Chromophores (2011) (0)
- Spectral and angular characteristics of the proton component of the field of radiation beyond the shielding of a synchrotron at energy 660 MeV (1980) (0)
- The earth's accretion rate of cosmic dust derived from neon isotopes in terrestrial formations. (1977) (0)
- INVESTIGATION OF $beta$ AND $gamma$ RADIATION OF $sup 91$Rb. (1968) (0)
- Monitoring of Low Intensity Ion Beams at FLNR Accelerator Complex (2017) (0)
- A Multichannel Detector for Monitoring the Degradation of Scintillation and Semiconductor Detectors in Low-Intensity Heavy-Ion Beams (2020) (0)
- THEORETICAL MODELING OF ANHARMONICITIES (2007) (0)
- Metrological provision for measurements in fullerene production (2012) (0)
- MEASUREMENT OF H − BEAM EMITTANCE IN (2004) (0)
- Production of negative ions by double charge exchange and their acceleration (2008) (0)
- A Multichannel Detector for Monitoring the Degradation of Scintillation and Semiconductor Detectors in Low-Intensity Heavy-Ion Beams (2020) (0)
- Sodium target for a negative-ion injector (1980) (0)
- MEASUREMENT OF H− BEAM EMITTANCE IN AXIAL INJECTION CHANNEL OF DC-72 CYCLOTRON (2004) (0)
- Production of intense beams of negative ions by double charge exchange (1987) (0)
- Contributions from the Krylov group for a new Q-Chem release (2004) (0)
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