An accurate and linear-scaling method for calculating charge-transfer excitation energies and diabatic couplings

Spin densities from subsystem density-functional theory: Assessment and application to a photosynthetic reaction center complex model

(2012) Alisa Solovyeva et al.   JOURNAL OF CHEMICAL PHYSICS

Charge Delocalization in a Homologous Series of α,α′-Bis(dianisylamino)-Substituted Thiophene Monocations

(2012) Luisa G. Reuter et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Constrained Density Functional Theory

(2011) Benjamin Kaduk et al.   CHEMICAL REVIEWS

Charge-transfer separability and size-extensivity in the equation-of-motion coupled cluster method: EOM-CCx

(2011) Monika Musiał et al.   JOURNAL OF CHEMICAL PHYSICS

Communication: Configuration interaction singles has a large systematic bias against charge-transfer states

(2011) Joseph E. Subotnik   JOURNAL OF CHEMICAL PHYSICS

Modelling charge transfer reactions with the frozen density embedding formalism

(2011) Michele Pavanello et al.   JOURNAL OF CHEMICAL PHYSICS

Semiclassical dynamics simulations of charge transport in stacked π-systems

(2011) Felix Plasser et al.   JOURNAL OF CHEMICAL PHYSICS

Nonorthogonality Problem and Effective Electronic Coupling Calculation: Application to Charge Transfer in π-Stacks Relevant to Biochemistry and Molecular Electronics

(2011) Agostino Migliore   Journal of Chemical Theory and Computation

An Excited Electron Avoiding a Positive Charge

(2011) Anthony D. Dutoi et al.   Journal of Physical Chemistry Letters

Lessons from nature about solar light harvesting

(2011) Gregory D. Scholes et al.   Nature Chemistry

The Diabatic Picture of Electron Transfer, Reaction Barriers, and Molecular Dynamics

(2010) Troy Van Voorhis et al.   Annual Review of Physical Chemistry

Tuned Range-Separated Hybrids in Density Functional Theory

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

NWChem: A comprehensive and scalable open-source solution for large scale molecular simulations

(2010) M. Valiev et al.   COMPUTER PHYSICS COMMUNICATIONS

Prediction of charge-transfer excitations in coumarin-based dyes using a range-separated functional tuned from first principles

(2010) Tamar Stein et al.   JOURNAL OF CHEMICAL PHYSICS

On the calculation of charge transfer transitions with standard density functionals using constrained variational density functional theory

(2010) Tom Ziegler et al.   JOURNAL OF CHEMICAL PHYSICS

Accurate frozen-density embedding potentials as a first step towards a subsystem description of covalent bonds

(2010) Samuel Fux et al.   JOURNAL OF CHEMICAL PHYSICS

A Subsystem TDDFT Approach for Solvent Screening Effects on Excitation Energy Transfer Couplings

(2010) Johannes Neugebauer et al.   Journal of Chemical Theory and Computation

Dependence of Excited State Potential Energy Surfaces on the Spatial Overlap of the Kohn−Sham Orbitals and the Amount of Nonlocal Hartree−Fock Exchange in Time-Dependent Density Functional Theory

(2010) Jürgen Plötner et al.   Journal of Chemical Theory and Computation

The charge-transfer states in a stacked nucleobase dimer complex: A benchmark study

(2010) Adélia J. A. Aquino et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

EOMCC, MRPT, and TDDFT Studies of Charge Transfer Processes in Mixed-Valence Compounds: Application to the Spiro Molecule†

(2010) Kurt R. Glaesemann et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Predicting Accurate Electronic Excitation Transfer Rates via Marcus Theory with Boys or Edmiston−Ruedenberg Localized Diabatization†

(2010) Joseph E. Subotnik et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Modeling Hole Transport in Wet and Dry DNA

(2010) Michele Pavanello et al.   JOURNAL OF PHYSICAL CHEMISTRY B

The Electronic Couplings in Electron Transfer and Excitation Energy Transfer

(2009) Chao-Ping Hsu   ACCOUNTS OF CHEMICAL RESEARCH

The Origin of the Low-Energy Form of Photosystem I Light-Harvesting Complex Lhca4: Mixing of the Lowest Exciton with a Charge-Transfer State

(2009) Elisabet Romero et al.   BIOPHYSICAL JOURNAL

Mechanisms for DNA Charge Transport

(2009) Joseph C. Genereux et al.   CHEMICAL REVIEWS

Charge-Transfer Excitations and Time-Dependent Density Functional Theory: Problems and Some Proposed Solutions

(2009) Jochen Autschbach   CHEMPHYSCHEM

Hartree–Fock solutions as a quasidiabatic basis for nonorthogonal configuration interaction

(2009) Alex J. W. Thom et al.   JOURNAL OF CHEMICAL PHYSICS

Full-electron calculation of effective electronic couplings and excitation energies of charge transfer states: Application to hole transfer in DNA π-stacks

(2009) Agostino Migliore   JOURNAL OF CHEMICAL PHYSICS

Performance of Kinetic Energy Functionals for Interaction Energies in a Subsystem Formulation of Density Functional Theory

(2009) Andreas W. Götz et al.   Journal of Chemical Theory and Computation

First Principles Effective Electronic Couplings for Hole Transfer in Natural and Size-Expanded DNA

(2009) Agostino Migliore et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Single-Ion Reorganization Free Energy of Aqueous Ru(bpy)32+/3+and Ru(H2O)62+/3+from Photoemission Spectroscopy and Density Functional Molecular Dynamics Simulation

(2009) Robert Seidel et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Reliable Prediction of Charge Transfer Excitations in Molecular Complexes Using Time-Dependent Density Functional Theory

(2009) Tamar Stein et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Charge Transport through Biomolecular Wires in a Solvent: Bridging Molecular Dynamics and Model Hamiltonian Approaches

(2009) R. Gutiérrez et al.   PHYSICAL REVIEW LETTERS

Coumarin dyes for dye-sensitized solar cells: A long-range-corrected density functional study

(2008) Bryan M. Wong et al.   JOURNAL OF CHEMICAL PHYSICS

A Density Functional Theory for Symmetric Radical Cations from Bonding to Dissociation†

(2008) Ester Livshits et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Efficient Calculation of Charge-Transfer Matrix Elements for Hole Transfer in DNA

(2008) Tomáš Kubař et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Reorganization free energies and quantum corrections for a model electron self-exchange reaction: comparison of polarizable and non-polarizable solvent models

(2008) Jochen Blumberger et al.   MOLECULAR PHYSICS

A flexible implementation of frozen-density embedding for use in multilevel simulations

(2007) Christoph R. Jacob et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY