Coupled-cluster based approach for core-level states in condensed phase: Theory and application to different protonated forms of aqueous glycine

On the accuracy of the general, state-specific polarizable-continuum model for the description of correlated ground- and excited states in solution

(2017) Jan-Michael Mewes et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Vacuum Ultraviolet Photoionization of Complex Chemical Systems

(2016) Oleg Kostko et al.   Annual Review of Physical Chemistry

Increasing the applicability of density functional theory. V. X-ray absorption spectra with ionization potential corrected exchange and correlation potentials

(2016) Prakash Verma et al.   JOURNAL OF CHEMICAL PHYSICS

Erratum: “Communication: X-ray absorption spectra and core-ionization potentials within a core-valence separated coupled cluster framework” [J. Chem. Phys. 143, 181103 (2015)]

(2016) Sonia Coriani et al.   JOURNAL OF CHEMICAL PHYSICS

Hybrid Equation-of-Motion Coupled-Cluster/Effective Fragment Potential Method: A Route toward Understanding Photoprocesses in the Condensed Phase

(2016) Debashree Ghosh   JOURNAL OF PHYSICAL CHEMISTRY A

Effect of Solvation on Electron Detachment and Excitation Energies of a Green Fluorescent Protein Chromophore Variant

(2016) Samik Bose et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Extension of the Effective Fragment Potential Method to Macromolecules

(2016) Pradeep Kumar Gurunathan et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Turning On and Off Photoinduced Electron Transfer in Fluorescent Proteins by π-Stacking, Halide Binding, and Tyr145 Mutations

(2016) Alexey M. Bogdanov et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Communication: X-ray absorption spectra and core-ionization potentials within a core-valence separated coupled cluster framework

(2015) Sonia Coriani et al.   JOURNAL OF CHEMICAL PHYSICS

Energy-Specific Equation-of-Motion Coupled-Cluster Methods for High-Energy Excited States: Application to K-edge X-ray Absorption Spectroscopy

(2015) Bo Peng et al.   Journal of Chemical Theory and Computation

Polarizable Density Embedding: A New QM/QM/MM-Based Computational Strategy

(2015) Jógvan Magnus Haugaard Olsen et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Experimental Benchmark Data and Systematic Evaluation of Two a Posteriori, Polarizable-Continuum Corrections for Vertical Excitation Energies in Solution

(2015) Jan-Michael Mewes et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Simulation of X-ray absorption spectra with orthogonality constrained density functional theory

(2015) Wallace D. Derricotte et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Perturbative approximation to hybrid equation of motion coupled cluster/effective fragment potential method

(2014) Debashree Ghosh   JOURNAL OF CHEMICAL PHYSICS

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

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

Increasing the applicability of density functional theory. IV. Consequences of ionization-potential improved exchange-correlation potentials

(2014) Prakash Verma et al.   JOURNAL OF CHEMICAL PHYSICS

Calculating X-ray Absorption Spectra of Open-Shell Molecules with the Unrestricted Algebraic-Diagrammatic Construction Scheme for the Polarization Propagator

(2014) Jan Wenzel et al.   Journal of Chemical Theory and Computation

Damped Response Theory in Combination with Polarizable Environments: The Polarizable Embedding Complex Polarization Propagator Method

(2014) Morten N. Pedersen et al.   Journal of Chemical Theory and Computation

New algorithms for iterative matrix-free eigensolvers in quantum chemistry

(2014) Dmitry Zuev et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Hybrid MPI/OpenMP parallelization of the effective fragment potential method in thelibefpsoftware library

(2014) Ilya A. Kaliman et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Calculating core-level excitations and x-ray absorption spectra of medium-sized closed-shell molecules with the algebraic-diagrammatic construction scheme for the polarization propagator

(2014) Jan Wenzel et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Complex Absorbing Potential Equation-of-Motion Coupled-Cluster Method Yields Smooth and Internally Consistent Potential Energy Surfaces and Lifetimes for Molecular Resonances

(2014) Thomas-C. Jagau et al.   Journal of Physical Chemistry Letters

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

(2014) Yihan Shao et al.   MOLECULAR PHYSICS

Accurate First Principles Model Potentials for Intermolecular Interactions

(2013) Mark S. Gordon et al.   Annual Review of Physical Chemistry

Communication: A reduced-space algorithm for the solution of the complex linear response equations used in coupled cluster damped response theory

(2013) Joanna Kauczor et al.   JOURNAL OF CHEMICAL PHYSICS

Perturbative approximations to single and double spin flip equation of motion coupled cluster singles doubles methods

(2013) Achintya Kumar Dutta et al.   JOURNAL OF CHEMICAL PHYSICS

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

LIBEFP: A new parallel implementation of the effective fragment potential method as a portable software library

(2013) Ilya A. Kaliman et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Effective fragment potential method inQ-CHEM: A guide for users and developers

(2013) Debashree Ghosh et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

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

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

Infinite order relaxation effects for core ionization energies with a variational coupled cluster ansatz

(2012) Thomas J. Watson et al.   CHEMICAL PHYSICS LETTERS

First-Principle Protocol for Calculating Ionization Energies and Redox Potentials of Solvated Molecules and Ions: Theory and Application to Aqueous Phenol and Phenolate

(2012) Debashree Ghosh et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Exploring Protonation and Deprotonation Effects with Auger Electron Spectroscopy

(2012) Nikolai V. Kryzhevoi et al.   Journal of Physical Chemistry Letters

Coupled-cluster response theory for near-edge x-ray-absorption fine structure of atoms and molecules

(2012) Sonia Coriani et al.   PHYSICAL REVIEW A

Q-Chem: an engine for innovation

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

Electronic structure of the two isomers of the anionic form of p-coumaric acid chromophore

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

Effect of Solvation on the Vertical Ionization Energy of Thymine: From Microhydration to Bulk

(2011) Debashree Ghosh et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Effect of Protein Environment on Electronically Excited and Ionized States of the Green Fluorescent Protein Chromophore

(2011) Ksenia B. Bravaya et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Modeling Solvent Effects on Electronic Excited States

(2011) Albert DeFusco et al.   Journal of Physical Chemistry Letters

On the Origins of Core−Electron Chemical Shifts of Small Biomolecules in Aqueous Solution: Insights from Photoemission andab InitioCalculations of Glycineaq

(2011) Niklas Ottosson et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Scrutinizing the effects of polarization in QM/MM excited state calculations

(2011) Kristian Sneskov et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Coupled-cluster theory and its equation-of-motion extensions

(2011) Rodney J. Bartlett   Wiley Interdisciplinary Reviews-Computational Molecular Science

Excited state coupled cluster methods

(2011) Kristian Sneskov et al.   Wiley Interdisciplinary Reviews-Computational Molecular Science

Tuned Range-Separated Hybrids in Density Functional Theory

(2010) Roi Baer et al.   Annual Review of Physical Chemistry

Excited States in Solution through Polarizable Embedding

(2010) Jógvan Magnus Olsen et al.   Journal of Chemical Theory and Computation

Noncovalent Interactions in Extended Systems Described by the Effective Fragment Potential Method: Theory and Application to Nucleobase Oligomers

(2010) Debashree Ghosh et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Solvation of the Excited States of Chromophores in Polarizable Environment: Orbital Relaxation versus Polarization†

(2010) Lyudmila V. Slipchenko   JOURNAL OF PHYSICAL CHEMISTRY A

Solvent-Induced Frequency Shifts: Configuration Interaction Singles Combined with the Effective Fragment Potential Method

(2010) Pooja Arora et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Solvent Effects on the Electronic Transitions ofp-Nitroaniline: A QM/EFP Study

(2010) Dmytro Kosenkov et al.   JOURNAL OF PHYSICAL CHEMISTRY A

The coupled-cluster revolution

(2010) Rodney J. Bartlett   MOLECULAR PHYSICS

Time-dependent density functional theory calculations of the spectroscopy of core electrons

(2010) Nicholas A. Besley et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

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) Prashant U. Manohar et al.   JOURNAL OF CHEMICAL PHYSICS

Koopmans’ springs to life

(2009) Ulrike Salzner et al.   JOURNAL OF CHEMICAL PHYSICS

Self-consistent-field calculations of core excited states

(2009) Nicholas A. Besley et al.   JOURNAL OF CHEMICAL PHYSICS

CHARMM general force field: A force field for drug-like molecules compatible with the CHARMM all-atom additive biological force fields

(2009) K. Vanommeslaeghe et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Time-dependent density functional theory calculations of near-edge X-ray absorption fine structure with short-range corrected functionals

(2009) Nicholas A. Besley et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

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

Calculation of near-edge X-ray absorption fine structure with the CIS(D) method

(2008) Frans A. Asmuruf et al.   CHEMICAL PHYSICS LETTERS

A noniterative perturbative triples correction for the spin-flipping and spin-conserving equation-of-motion coupled-cluster methods with single and double substitutions

(2008) Prashant U. Manohar et al.   JOURNAL OF CHEMICAL PHYSICS

Charge localization and Jahn–Teller distortions in the benzene dimer cation

(2008) Piotr A. Pieniazek et al.   JOURNAL OF CHEMICAL PHYSICS

Systematic optimization of long-range corrected hybrid density functionals

(2008) Jeng-Da Chai et al.   JOURNAL OF CHEMICAL PHYSICS

Long-range corrected hybrid density functionals with damped atom–atom dispersion corrections

(2008) Jeng-Da Chai et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS