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

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

(2014) Adam Kubas et al.   JOURNAL OF CHEMICAL PHYSICS

Ultrafast Estimation of Electronic Couplings for Electron Transfer between π-Conjugated Organic Molecules

(2014) Fruzsina Gajdos et al.   Journal of Chemical Theory and Computation

Fragment Orbital Based Description of Charge Transfer in Peptides Including Backbone Orbitals

(2014) Alexander Heck et al.   JOURNAL OF PHYSICAL CHEMISTRY B

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

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

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

Recent Advances in Wave Function-Based Methods of Molecular-Property Calculations

(2012) Trygve Helgaker et al.   CHEMICAL REVIEWS

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

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

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

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

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

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

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

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

(2009) Harald Oberhofer 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

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

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

Benchmarks for electronically excited states: CASPT2, CC2, CCSD, and CC3

(2008) Marko Schreiber 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

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

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