Electronic couplings for molecular charge transfer: Benchmarking CDFT, FODFT, and FODFTB against high-level ab initio calculations

Electron flow in multiheme bacterial cytochromes is a balancing act between heme electronic interaction and redox potentials

(2014) M. Breuer et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Charge transport in desolvated DNA

(2013) Mario Wolter et al.   JOURNAL OF CHEMICAL PHYSICS

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

(2013) Michele Pavanello et al.   JOURNAL OF CHEMICAL PHYSICS

Assessment of n-Electron Valence State Perturbation Theory for Vertical Excitation Energies

(2013) Igor Schapiro et al.   Journal of Chemical Theory and Computation

Charge Transfer in E. coli DNA Photolyase: Understanding Polarization and Stabilization Effects via QM/MM Simulations

(2013) Gesa Lüdemann et al.   JOURNAL OF PHYSICAL CHEMISTRY B

On the Inapplicability of Electron-Hopping Models for the Organic Semiconductor Phenyl-C61-butyric Acid Methyl Ester (PCBM)

(2013) Fruzsina Gajdos et al.   Journal of Physical Chemistry Letters

A hybrid approach to simulation of electron transfer in complex molecular systems

(2013) T. Kubar et al.   Journal of the Royal Society Interface

Failures of TDDFT in describing the lowest intramolecular charge-transfer excitation in para-nitroaniline

(2013) Janus J. Eriksen et al.   MOLECULAR PHYSICS

Modeling charge transport in DNA using multi-scale methods

(2013) Tomáš Kubař et al.   PHYSICA STATUS SOLIDI B-BASIC SOLID STATE PHYSICS

Efficient algorithms for the simulation of non-adiabatic electron transfer in complex molecular systems: application to DNA

(2013) Tomáš Kubař et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Constrained density functional theory applied to electron tunnelling between defects in MgO

(2013) Jochen Blumberger et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Density functional tight binding: application to organic and biological molecules

(2013) Michael Gaus et al.   Wiley Interdisciplinary Reviews-Computational Molecular Science

Origin of Linear Free Energy Relationships: Exploring the Nature of the Off-Diagonal Coupling Elements in SN2 Reactions

(2012) Edina Rosta et al.   Journal of Chemical Theory and Computation

Fragment-Based Quantum Mechanical/Molecular Mechanical Simulations of Thermodynamic and Kinetic Process of the Ru2+–Ru3+ Self-Exchange Electron Transfer

(2012) Xiancheng Zeng et al.   Journal of Chemical Theory and Computation

Reliable Quantum Chemical Prediction of the Localized/Delocalized Character of Organic Mixed-Valence Radical Anions. From Continuum Solvent Models to Direct-COSMO-RS

(2012) Manuel Renz et al.   Journal of Chemical Theory and Computation

Charge Transfer in Model Peptides: Obtaining Marcus Parameters from Molecular Simulation

(2012) Alexander Heck et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Revisiting electronic couplings and incoherent hopping models for electron transport in crystalline C60 at ambient temperatures

(2012) Harald Oberhofer et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Response of the electric conductivity of double-stranded DNA on moderate mechanical stretching stresses

(2012) Mario Wolter et al.   PHYSICAL REVIEW B

Crossover from incoherent to coherent electron tunneling between defects in MgO

(2012) Keith P. McKenna et al.   PHYSICAL REVIEW B

Density-functional tight binding-an approximate density-functional theory method

(2012) Gotthard Seifert et al.   Wiley Interdisciplinary Reviews-Computational Molecular Science

Spin-component-scaled electron correlation methods

(2012) Stefan Grimme et al.   Wiley Interdisciplinary Reviews-Computational Molecular Science

Constrained Density Functional Theory

(2011) Benjamin Kaduk et al.   CHEMICAL REVIEWS

Multiconfiguration Self-Consistent Field and Multireference Configuration Interaction Methods and Applications

(2011) Péter G. Szalay et al.   CHEMICAL REVIEWS

Modelling charge transfer reactions with the frozen density embedding formalism

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

DFTB3: Extension of the Self-Consistent-Charge Density-Functional Tight-Binding Method (SCC-DFTB)

(2011) Michael Gaus et al.   Journal of Chemical Theory and Computation

Nonadiabatic QM/MM Simulations of Fast Charge Transfer in Escherichia coli DNA Photolyase

(2011) Paul Benjamin Woiczikowski et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Extensions of DFTB to investigate molecular complexes and clusters

(2011) Mathias Rapacioli et al.   PHYSICA STATUS SOLIDI B-BASIC SOLID STATE PHYSICS

The ORCA program system

(2011) Frank Neese   Wiley Interdisciplinary Reviews-Computational Molecular Science

Insight into the Mechanism of the Ru2+-Ru3+ Electron Self-Exchange Reaction from Quantitative Rate Calculations

(2010) Harald Oberhofer et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

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

Structural stability versus conformational sampling in biomolecular systems: Why is the charge transfer efficiency in G4-DNA better than in double-stranded DNA?

(2010) P. Benjamin Woiczikowski et al.   JOURNAL OF CHEMICAL PHYSICS

Assessment of TD-DFT methods and of various spin scaled CIS(D) and CC2 versions for the treatment of low-lying valence excitations of large organic dyes

(2010) Lars Goerigk et al.   JOURNAL OF CHEMICAL PHYSICS

Modeling Charge Resonance in Cationic Molecular Clusters: Combining DFT-Tight Binding with Configuration Interaction

(2010) Mathias Rapacioli et al.   Journal of Chemical Theory and Computation

Energy Levels and Redox Properties of Aqueous Mn2+/3+from Photoemission Spectroscopy and Density Functional Molecular Dynamics Simulation

(2010) Jan Moens et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Coarse-Grained Time-Dependent Density Functional Simulation of Charge Transfer in Complex Systems: Application to Hole Transfer in DNA

(2010) Tomáš Kubař et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Modelling singly ionized coronene clusters

(2009) M. Rapacioli et al.   EUROPEAN PHYSICAL JOURNAL D

Charge constrained density functional molecular dynamics for simulation of condensed phase electron transfer reactions

(2009) Harald Oberhofer et al.   JOURNAL OF CHEMICAL PHYSICS

Constrained density functional theory based configuration interaction improves the prediction of reaction barrier heights

(2009) Qin Wu et al.   JOURNAL OF CHEMICAL PHYSICS

Combined density functional theory and Landauer approach for hole transfer in DNA along classical molecular dynamics trajectories

(2009) P. Benjamin Woiczikowski et al.   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

Evaluation of Electronic Coupling in Transition-Metal Systems Using DFT: Application to the Hexa-Aquo Ferric−Ferrous Redox Couple

(2009) Agostino Migliore et al.   Journal of Chemical Theory and Computation

Efficient Diffuse Basis Sets: cc-pVxZ+ and maug-cc-pVxZ

(2009) Ewa Papajak et al.   Journal of Chemical Theory and Computation

Derivation of interpretative models for long range electron transfer from constrained density functional theory

(2009) Aurélien de la Lande et al.   JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM

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

A Reliable Quantum-Chemical Protocol for the Characterization of Organic Mixed-Valence Compounds

(2009) Manuel Renz et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

The Effect of Morphology on Electron Field-Effect Mobility in Disordered C60 Thin Films

(2009) Joe J. Kwiatkowski et al.   NANO LETTERS

Charge Transport in Semiconductors with Multiscale Conformational Dynamics

(2009) Alessandro Troisi et al.   PHYSICAL REVIEW LETTERS

Organic semiconductors for organic field-effect transistors

(2009) Yoshiro Yamashita   SCIENCE AND TECHNOLOGY OF ADVANCED MATERIALS

Constructing diabatic states from adiabatic states: Extending generalized Mulliken–Hush to multiple charge centers with Boys localization

(2008) Joseph E. Subotnik et al.   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

Characterization of the Short-Range Couplings in Excitation Energy Transfer

(2008) Chao-Ping Hsu et al.   Journal of Physical Chemistry C

Effect of Structural Dynamics on Charge Transfer in DNA Hairpins

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

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

Benchmarking the performance of spin-component scaled CC2 in ground and electronically excited states

(2008) Arnim Hellweg et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Insights into Current Limitations of Density Functional Theory

(2008) A. J. Cohen et al.   SCIENCE