Constrained subsystem density functional theory

Communication: CDFT-CI couplings can be unreliable when there is fractional charge transfer

(2015) Michael G. Mavros et al.   JOURNAL OF CHEMICAL PHYSICS

Performance of Frozen Density Embedding for Modeling Hole Transfer Reactions

(2015) Pablo Ramos et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Simulation of X-ray absorption spectra with orthogonality constrained density functional theory

(2015) Wallace D. Derricotte et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Time-Resolved Spectroscopy in Time-Dependent Density Functional Theory: An Exact Condition

(2015) Johanna I. Fuks et al.   PHYSICAL REVIEW LETTERS

Embedding potentials for excited states of embedded species

(2014) Tomasz A. Wesolowski   JOURNAL OF CHEMICAL PHYSICS

Describing long-range charge-separation processes with subsystem density-functional theory

(2014) Alisa Solovyeva et al.   JOURNAL OF CHEMICAL PHYSICS

Perspective: Fifty years of density-functional theory in chemical physics

(2014) Axel D. Becke   JOURNAL OF CHEMICAL PHYSICS

Quantifying Environmental Effects on the Decay of Hole Transfer Couplings in Biosystems

(2014) Pablo Ramos et al.   Journal of Chemical Theory and Computation

On the subsystem formulation of linear-response time-dependent DFT

(2013) Michele Pavanello   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

The Becke Fuzzy Cells Integration Scheme in the Amsterdam Density Functional Program Suite

(2013) Mirko Franchini et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Orthogonality Constrained Density Functional Theory for Electronic Excited States

(2013) Francesco A. Evangelista et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Calculating Hyperfine Couplings in Large Ionic Crystals Containing Hundreds of QM Atoms: Subsystem DFT Is the Key

(2013) Ruslan Kevorkyants et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Perspective on density functional theory

(2012) Kieron Burke   JOURNAL OF CHEMICAL PHYSICS

Electronic coupling for charge transfer in donor–bridge–acceptor systems. Performance of the two-state FCD model

(2012) Alexander A. Voityuk   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

\mathcal{O}(N) methods in electronic structure calculations

(2012) D R Bowler et al.   REPORTS ON PROGRESS IN PHYSICS

Constrained Density Functional Theory

(2011) Benjamin Kaduk et al.   CHEMICAL REVIEWS

Modelling charge transfer reactions with the frozen density embedding formalism

(2011) Michele Pavanello 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

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

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

Architecture of Qbox: A scalable first-principles molecular dynamics code

(2010) F. Gygi   IBM JOURNAL OF RESEARCH AND DEVELOPMENT

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

A Subsystem TDDFT Approach for Solvent Screening Effects on Excitation Energy Transfer Couplings

(2010) Johannes Neugebauer et al.   Journal of Chemical Theory and Computation

Mechanisms for DNA Charge Transport

(2009) Joseph C. Genereux et al.   CHEMICAL REVIEWS

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

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

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

Nature of PO Bonds in Phosphates

(2009) Benjamin Gamoke et al.   JOURNAL OF PHYSICAL CHEMISTRY A

First Principles Effective Electronic Couplings for Hole Transfer in Natural and Size-Expanded DNA

(2009) Agostino Migliore et al.   JOURNAL OF PHYSICAL CHEMISTRY B

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

NMR Solvent Shifts of Acetonitrile from Frozen Density Embedding Calculations

(2008) Rosa E. Bulo et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Effect of Structural Dynamics on Charge Transfer in DNA Hairpins

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

PNA versus DNA: Effects of Structural Fluctuations on Electronic Structure and Hole-Transport Mechanisms

(2008) Elizabeth Hatcher 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