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

Constrained spin-density dynamics of an iron-sulfur complex: Ferredoxin cofactor

(2012) Md. Ehesan Ali et al.   JOURNAL OF CHEMICAL PHYSICS

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

Crossover from incoherent to coherent electron tunneling between defects in MgO

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

Two-Dimensional Polaronic Behavior in the Binary Oxidesm−HfO2andm−ZrO2

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

Ultrathin oxide films and interfaces for electronics and spintronics

(2011) Manuel Bibes et al.   ADVANCES IN PHYSICS

Charge transport in high mobility molecular semiconductors: classical models and new theories

(2011) Alessandro Troisi   CHEMICAL SOCIETY REVIEWS

Metal oxide resistive memory switching mechanism based on conductive filament properties

(2011) G. Bersuker et al.   JOURNAL OF APPLIED 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

Simulation of Solution Phase Electron Transfer in a Compact Donor–Acceptor Dyad

(2011) Tim Kowalczyk et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Photoexcitation, trapping, and recombination processes of theF-type centers in lasing MgO microcrystals

(2011) Y. Uenaka et al.   PHYSICAL REVIEW B

Ultralong-Range Polaron-Induced Quenching of Excitons in Isolated Conjugated Polymers

(2011) J. C. Bolinger et al.   SCIENCE

Electronic Properties of Disordered Organic Semiconductors via QM/MM Simulations

(2010) Seth Difley et al.   ACCOUNTS OF CHEMICAL RESEARCH

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

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

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

Modeling of leakage currents in high-κ dielectrics: Three-dimensional approach via kinetic Monte Carlo

(2010) Gunther Jegert et al.   APPLIED PHYSICS LETTERS

Semiconductor-based Photocatalytic Hydrogen Generation

(2010) Xiaobo Chen et al.   CHEMICAL REVIEWS

Monte Carlo Simulation of Leakage Currents in $ \hbox{TiN/ZrO}_{2}/\hbox{TiN}$ Capacitors

(2010) Gunther Jegert et al.   IEEE TRANSACTIONS ON ELECTRON DEVICES

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

Interaction of Charge Carriers with Lattice Vibrations in Oligoacene Crystals from Naphthalene to Pentacene

(2010) Roel S. Sánchez-Carrera et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Interplay between adsorbate diffusion and electron tunneling at an insulating surface

(2010) Keith McKenna et al.   PHYSICAL REVIEW B

Surface residues dynamically organize water bridges to enhance electron transfer between proteins

(2010) A. de la Lande et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Modeling Charge Transport in Organic Photovoltaic Materials

(2009) Jenny Nelson et al.   ACCOUNTS OF CHEMICAL RESEARCH

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

(2009) Harald Oberhofer 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

Intrinsic Hole Migration Rates in TiO2 from Density Functional Theory

(2009) N. Aaron Deskins et al.   Journal of Physical Chemistry C

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

Long vertically aligned titania nanotubes on transparent conducting oxide for highly efficient solar cells

(2009) Oomman K. Varghese et al.   Nature Nanotechnology

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

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 Classical Point Charge Model Study of System Size Dependence of Oxidation and Reorganization Free Energies in Aqueous Solution†

(2007) Regla Ayala et al.   JOURNAL OF PHYSICAL CHEMISTRY B