New algorithms for iterative matrix-free eigensolvers in quantum chemistry

Complex absorbing potentials within EOM-CC family of methods: Theory, implementation, and benchmarks

(2014) Dmitry Zuev et al.   JOURNAL OF CHEMICAL PHYSICS

Advances in molecular quantum chemistry contained in the Q-Chem 4 program package

(2014) Yihan Shao et al.   MOLECULAR PHYSICS

The algebraic diagrammatic construction scheme for the polarization propagator for the calculation of excited states

(2014) Andreas Dreuw et al.   Wiley Interdisciplinary Reviews-Computational Molecular Science

Complex-scaled equation-of-motion coupled-cluster method with single and double substitutions for autoionizing excited states: Theory, implementation, and examples

(2013) Ksenia B. Bravaya et al.   JOURNAL OF CHEMICAL PHYSICS

New implementation of high-level correlated methods using a general block tensor library for high-performance electronic structure calculations

(2013) Evgeny Epifanovsky et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Proton Transfer in Nucleobases is Mediated by Water

(2013) Kirill Khistyaev et al.   JOURNAL OF PHYSICAL CHEMISTRY A

A Fresh Look at Resonances and Complex Absorbing Potentials: Density Matrix-Based Approach

(2013) Thomas-C. Jagau et al.   Journal of Physical Chemistry Letters

Q-Chem: an engine for innovation

(2012) Anna I. Krylov et al.   Wiley Interdisciplinary Reviews-Computational Molecular Science

The effect of microhydration on ionization energies of thymine

(2011) Kirill Khistyaev et al.   FARADAY DISCUSSIONS

Effect of microhydration on the electronic structure of the chromophores of the photoactive yellow and green fluorescent proteins

(2011) Dmitry Zuev et al.   JOURNAL OF CHEMICAL PHYSICS

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) Evgeny Epifanovsky et al.   Journal of Chemical Theory and Computation

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

(2008) Anna I. Krylov   Annual Review of Physical Chemistry

Electronic Structure of the Water Dimer Cation

(2008) Piotr A. Pieniazek et al.   JOURNAL OF PHYSICAL CHEMISTRY A