Anna I. Krylov

Research interests

Publications

• DFT exchange: sharing perspectives on the workhorse of quantum chemistry and materials science

  Physical Chemistry Chemical Physics · 2022 · 10.1039/d2cp02827a

• Observation of the fastest chemical processes in the radiolysis of water

  Science · 2020 · 10.1126/science.aaz4740

• Spin-flip methods in quantum chemistry

  Physical Chemistry Chemical Physics · 2020 · 10.1039/c9cp06507e

• New and Efficient Equation-of-Motion Coupled-Cluster Framework for Core-Excited and Core-Ionized States

  Journal of Chemical Theory and Computation · 2019 · 10.1021/acs.jctc.9b00039

• Benchmarking Excited-State Calculations Using Exciton Properties

  Journal of Chemical Theory and Computation · 2018 · 10.1021/acs.jctc.7b01145

• Extending Quantum Chemistry of Bound States to Electronic Resonances

  Annual Review of Physical Chemistry · 2017 · 10.1146/annurev-physchem-052516-050622

• Photoinduced Chemistry in Fluorescent Proteins: Curse or Blessing?

  Chemical Reviews · 2016 · 10.1021/acs.chemrev.6b00238

• Singlet Fission in a Covalently Linked Cofacial Alkynyltetracene Dimer

  Journal of the American Chemical Society · 2015 · 10.1021/jacs.5b10550

• 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 · 2014 · 10.1021/ct500154k

• Fission of Entangled Spins: An Electronic Structure Perspective

  The Journal of Physical Chemistry Letters · 2013 · 10.1021/jz402122m

• General formulation of spin-flip time-dependent density functional theory using non-collinear kernels: Theory, implementation, and benchmarks

  The Journal of Chemical Physics · 2012 · 10.1063/1.4714499

• Q‐Chem: an engine for innovation

  Wiley Interdisciplinary Reviews Computational Molecular Science · 2012 · 10.1002/wcms.1122

• Equation-of-Motion Coupled-Cluster Methods for Open-Shell and Electronically Excited Species: The Hitchhiker's Guide to Fock Space

  Annual Review of Physical Chemistry · 2008 · https://doi.org/10.1146/annurev.physchem.59.032607.093602

• Dyson orbitals for ionization from the ground and electronically excited states within equation-of-motion coupled-cluster formalism: Theory, implementation, and examples

  The Journal of Chemical Physics · 2007 · 10.1063/1.2805393

• Advances in methods and algorithms in a modern quantum chemistry program package

  Physical Chemistry Chemical Physics · 2006 · https://doi.org/10.1039/b517914a

• 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 · 2005 · 10.1021/ar0402006

• The spin–flip approach within time-dependent density functional theory: Theory and applications to diradicals

  The Journal of Chemical Physics · 2003 · https://doi.org/10.1063/1.1545679

• Equation-of-motion spin-flip coupled-cluster model with single and double substitutions: Theory and application to cyclobutadiene

  The Journal of Chemical Physics · 2003 · 10.1063/1.1630018

• Singlet-triplet gaps in diradicals by the spin-flip approach: A benchmark study

  The Journal of Chemical Physics · 2002 · 10.1063/1.1498819

• Perturbative corrections to the equation-of-motion spin–flip self-consistent field model: Application to bond-breaking and equilibrium properties of diradicals

  The Journal of Chemical Physics · 2002 · 10.1063/1.1445116

• Size-consistent wave functions for bond-breaking: the equation-of-motion spin-flip model

  Chemical Physics Letters · 2001 · 10.1016/s0009-2614(01)00287-1

• Spin-flip configuration interaction: an electronic structure model that is both variational and size-consistent

  Chemical Physics Letters · 2001 · 10.1016/s0009-2614(01)01316-1

• Q-Chem 2.0: a high-performanceab initio electronic structure program package

  Journal of Computational Chemistry · 2000 · https://doi.org/10.1002/1096-987x(200012)21:16<1532::aid-jcc10>3.0.co;2-w

• Energies and analytic gradients for a coupled-cluster doubles model using variational Brueckner orbitals: Application to symmetry breaking in O4+

  The Journal of Chemical Physics · 1998 · 10.1063/1.477023

• Size-consistent wave functions for nondynamical correlation energy: The valence active space optimized orbital coupled-cluster doubles model

  The Journal of Chemical Physics · 1998 · 10.1063/1.477764

Current projects

No projects listed.