Modelling charge transfer reactions with the frozen density embedding formalism

Semiclassical dynamics simulations of charge transport in stacked π-systems

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

Benchmark of density functional theory methods on the prediction of bond energies and bond distances of noble-gas containing molecules

(2011) Tai-Yuan Lai et al.   JOURNAL OF CHEMICAL PHYSICS

Embedded density functional theory for covalently bonded and strongly interacting subsystems

(2011) Jason D. Goodpaster et al.   JOURNAL OF CHEMICAL PHYSICS

Quantum mechanical embedding theory based on a unique embedding potential

(2011) Chen Huang 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

Density Functional Theory for Reaction Energies: Test of Meta and Hybrid Meta Functionals, Range-Separated Functionals, and Other High-Performance Functionals

(2011) Yan Zhao et al.   Journal of Chemical Theory and Computation

Density Functional Theory Studies of the Extent of Hole Delocalization in One-Electron Oxidized Adenine and Guanine Base Stacks

(2011) Anil Kumar et al.   JOURNAL OF PHYSICAL CHEMISTRY B

The empirical valence bond model: theory and applications

(2011) Shina C. L. Kamerlin et al.   Wiley Interdisciplinary Reviews-Computational Molecular Science

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

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

Fluctuations in Biological and Bioinspired Electron-Transfer Reactions

(2010) Spiros S. Skourtis et al.   Annual Review of Physical Chemistry

Electronic coupling matrix elements from charge constrained density functional theory calculations using a plane wave basis set

(2010) Harald Oberhofer 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

Exact nonadditive kinetic potentials for embedded density functional theory

(2010) Jason D. Goodpaster 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

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

Reduced Electronic Spaces for Modeling Donor/Acceptor Interactions†

(2010) Robert J. Cave et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Characterizing the Locality of Diabatic States for Electronic Excitation Transfer By Decomposing the Diabatic Coupling

(2010) Josh Vura-Weis et al.   Journal of Physical Chemistry C

The Electronic Couplings in Electron Transfer and Excitation Energy Transfer

(2009) Chao-Ping Hsu   ACCOUNTS OF CHEMICAL RESEARCH

DFT performance for the hole transfer parameters in DNA π stacks

(2009) Martín Félix et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

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

The initial and final states of electron and energy transfer processes: Diabatization as motivated by system-solvent interactions

(2009) Joseph E. Subotnik et al.   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

Block-Localized Density Functional Theory (BLDFT), Diabatic Coupling, and Their Use in Valence Bond Theory for Representing Reactive Potential Energy Surfaces

(2009) Alessandro Cembran et al.   Journal of Chemical Theory and Computation

Evaluation of B3LYP, X3LYP, and M06-Class Density Functionals for Predicting the Binding Energies of Neutral, Protonated, and Deprotonated Water Clusters

(2009) Vyacheslav S. Bryantsev 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

On Unjustifiably Misrepresenting the EVB Approach While Simultaneously Adopting It

(2009) Shina C. L. Kamerlin et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Solvent Fluctuations Drive the Hole Transfer in DNA: A Mixed Quantum−Classical Study

(2009) Tomáš Kubař et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Chromophore-specific theoretical spectroscopy: From subsystem density functional theory to mode-specific vibrational spectroscopy

(2009) Johannes Neugebauer   PHYSICS REPORTS-REVIEW SECTION OF PHYSICS LETTERS

Analysis of electron density distributions from subsystem density functional theory applied to coordination bonds

(2008) Samuel Fux et al.   CHEMICAL PHYSICS LETTERS

Strong localization of positive charge in DNA induced by its interaction with environment

(2008) A. L. Burin et al.   JOURNAL OF CHEMICAL PHYSICS

Topological analysis of electron densities from Kohn-Sham and subsystem density functional theory

(2008) Karin Kiewisch et al.   JOURNAL OF CHEMICAL PHYSICS

Electronic couplings and on-site energies for hole transfer in DNA: Systematic quantum mechanical/molecular dynamic study

(2008) Alexander A. Voityuk   JOURNAL OF CHEMICAL PHYSICS

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

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

Quantifying Free Energy Profiles of Proton Transfer Reactions in Solution and Proteins by Using a Diabatic FDFT Mapping

(2008) Yun Xiang et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Effect of Structural Dynamics on Charge Transfer in DNA Hairpins

(2008) Ferdinand C. Grozema et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Insights into Current Limitations of Density Functional Theory

(2008) A. J. Cohen et al.   SCIENCE

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

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