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

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

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

A Modified QM/MM Hamiltonian with the Self-Consistent-Charge Density-Functional-Tight-Binding Theory for Highly Charged QM Regions

(2012) Guanhua Hou 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

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

(2012) Mario Wolter et al.   PHYSICAL REVIEW B

Time-Dependent View of Sequential Transport through Molecules with Rapidly Fluctuating Bridges

(2012) Bogdan Popescu et al.   PHYSICAL REVIEW LETTERS

Electron Transfer in Peptides: The Influence of Charged Amino Acids

(2011) Jian Gao et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Temperature dependence for the rate of hole transfer in DNA: Nonadiabatic regime

(2011) Sarah L. Tesar et al.   CHEMICAL PHYSICS

Delocalization errors in a hubbard-like model: Consequences for density-functional tight-binding calculations of molecular systems

(2011) Marcus Lundberg et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Semiclassical dynamics simulations of charge transport in stacked π-systems

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

A new approach to decoherence and momentum rescaling in the surface hopping algorithm

(2011) Joseph E. Subotnik 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

Localization of a Hole on an Adenine−Thymine Radical Cation in B-Form DNA in Water

(2011) S. M. Kravec et al.   JOURNAL OF PHYSICAL CHEMISTRY B

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

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

The speed limit for sequential charge hopping in molecular materials

(2011) Alessandro Troisi   ORGANIC ELECTRONICS

Accounting for electronic polarization in non-polarizable force fields

(2011) Igor Leontyev et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

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

Fluctuations in Biological and Bioinspired Electron-Transfer Reactions

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

Organic Semiconductors: Impact of Disorder at Different Timescales

(2010) David P. McMahon et al.   CHEMPHYSCHEM

Reaction mechanisms of DNA photolyase

(2010) Klaus Brettel et al.   CURRENT OPINION IN STRUCTURAL BIOLOGY

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

Including quantum decoherence in surface hopping

(2010) Giovanni Granucci et al.   JOURNAL OF CHEMICAL PHYSICS

Electronic Continuum Model for Molecular Dynamics Simulations of Biological Molecules

(2010) I. V. Leontyev et al.   Journal of Chemical Theory and Computation

Molecular Dynamics Simulations of DNA Solvation Dynamics

(2010) K. E. Furse et al.   Journal of Physical Chemistry Letters

Proton Transfer in Adenine−Thymine Radical Cation Embedded in B-Form DNA

(2010) Colin Kinz-Thompson et al.   Journal of Physical Chemistry Letters

Structural fluctuations and quantum transport through DNA molecular wires: a combined molecular dynamics and model Hamiltonian approach

(2010) R Gutiérrez et al.   NEW JOURNAL OF PHYSICS

Charge migration through DNA molecules in the presence of mismatches

(2010) M. H. Lee et al.   PHYSICAL REVIEW B

Steering Electrons on Moving Pathways

(2009) David N. Beratan et al.   ACCOUNTS OF CHEMICAL RESEARCH

Electron Transfer in Peptides with Cysteine and Methionine as Relay Amino Acids

(2009) Min Wang et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Theoretical description of charge migration with a single Slater-determinant and beyond

(2009) Alexander I. Kuleff et al.   JOURNAL OF CHEMICAL PHYSICS

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

(2009) Harald Oberhofer 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

Solvent Reorganization Energy of Hole Transfer in DNA

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

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

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

Excess charge delocalization in organic and biological molecules: some theoretical notions

(2009) Lluís Blancafort et al.   THEORETICAL CHEMISTRY ACCOUNTS

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

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

GROMACS 4:  Algorithms for Highly Efficient, Load-Balanced, and Scalable Molecular Simulation

(2008) Berk Hess et al.   Journal of Chemical Theory and Computation

What Governs the Charge Transfer in DNA? The Role of DNA Conformation and Environment

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

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

(2008) Tomáš Kubař 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

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

Free energies for biological electron transfer from QM/MM calculation: method, application and critical assessment

(2008) Jochen Blumberger   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

A multi-scale method for the calculation of charge transfer rates through the Π-stack of DNA: application to DNA dynamics

(2008) David Řeha et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS