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List of works by Barry D Dunietz

A comparative study of different methods for calculating electronic transition rates

scientific article published on 01 March 2018

A modified approach for simulating electronically nonadiabatic dynamics via the generalized quantum master equation

scientific article published on 01 January 2019

Ab initio calculation of the electronic absorption of functionalized octahedral silsesquioxanes via time-dependent density functional theory with range-separated hybrid functionals

scientific article published on 23 January 2012

Ab initio study of charge transport of hydrogen functionalized palladium wires

scientific article published on 01 July 2008

Ab initio study of the emissive charge-transfer states of solvated chromophore-functionalized silsesquioxanes.

scientific article published on 16 April 2012

Achieving Predictive Description of Molecular Conductance by Using a Range-Separated Hybrid Functional

scientific article published on 16 September 2016

Achieving Predictive Description of Negative Differential Resistance in Molecular Junctions Using a Range‐Separated Hybrid Functional

Activation of the C-H bond of methane by intermediate Q of methane monooxygenase: a theoretical study.

scientific article published in April 2001

Advances in methods and algorithms in a modern quantum chemistry program package.

scientific article

Advances in molecular quantum chemistry contained in the Q-Chem 4 program package

article

Benchmarking the performance of density functional theory based Green's function formalism utilizing different self-energy models in calculating electronic transmission through molecular systems.

scientific article published in November 2006

Beyond 7-azaindole: conjugation effects on intermolecular double hydrogen-atom transfer reactions.

scientific article

Bias effects on the electronic spectrum of a molecular bridge ⬇️

scientific article published on February 7, 2011

CTRAMER: An open-source software package for correlating interfacial charge transfer rate constants with donor/acceptor geometries in organic photovoltaic materials

scientific article published in 2021

Calculating High Energy Charge Transfer States Using Optimally Tuned Range-Separated Hybrid Functionals

scientific article published on 01 March 2015

Calculating Off-Site Excitations in Symmetric Donor-Acceptor Systems via Time-Dependent Density Functional Theory with Range-Separated Density Functionals

scientific article published on 06 July 2012

Carbonyl mediated conductance through metal bound peptides: a computational study

scientific article published on 13 September 2007

Characterization of the relevant excited states in the photodissociation of CO-ligated hemoglobin and myoglobin.

scientific article published in October 2002

Charge transfer rate constants for the carotenoid-porphyrin-C60 molecular triad dissolved in tetrahydrofuran: The spin-boson model vs the linearized semiclassical approximation

scientific article published on 01 July 2020

Combining the mapping Hamiltonian linearized semiclassical approach with the generalized quantum master equation to simulate electronically nonadiabatic molecular dynamics

scientific article published on 01 August 2019

Communication: Charge-transfer rate constants in zinc-porphyrin-porphyrin-derived dyads: a Fermi golden rule first-principles-based study

scientific article published on 01 September 2014

Conductance of a cobalt(II) terpyridine complex based molecular transistor: a computational analysis.

scientific article published on 29 November 2007

Contact geometry symmetry dependence of field effect gating in single-molecule transistors

scientific article published on 01 March 2010

Controlling the Emissive Activity in Heterocyclic Systems Bearing C═P Bonds

scientific article published on 15 June 2018

Deleterious Effects of Exact Exchange Functionals on Predictions of Molecular Conductance

scientific article published on 25 July 2016

Donor-to-Donor vs Donor-to-Acceptor Interfacial Charge Transfer States in the Phthalocyanine-Fullerene Organic Photovoltaic System

scientific article published on 20 October 2014

Effect of length and contact chemistry on the electronic structure and thermoelectric properties of molecular junctions

scientific article published on 20 May 2011

Efficient Charge Generation via Hole Transfer in Dilute Organic Donor-Fullerene Blends

scientific article published on 05 March 2020

Electronic Spectra of C 60 Films Using Screened Range Separated Hybrid Functionals

Enhanced conductance via induced II-stacking interactions in cobalt(II) terpyridine bridged complexes.

scientific article

Enhancing charge mobilities in organic semiconductors by selective fluorination: a design approach based on a quantum mechanical perspective.

scientific article published on 14 August 2017

Erratum: "Charge transfer rate constants for the carotenoid-porphyrin-C60 molecular triad dissolved in tetrahydrofuran: The spin-boson model vs the linearized semiclassical approximation" [J. Chem. Phys. 153, 044105 (2020)]

scientific article published on 01 September 2020

Excitonic Interactions in Bacteriochlorin Homo-Dyads Enable Charge Transfer: A New Approach to the Artificial Photosynthetic Special Pair

scientific article published on 12 April 2018

Explaining Spectral Asymmetries and Excitonic Characters of the Core Pigment Pairs in the Bacterial Reaction Center Using a Screened Range-Separated Hybrid Functional

scientific article published on 14 October 2019

Fundamental Gaps of Condensed-Phase Organic Semiconductors from Single-Molecule Calculations using Polarization-Consistent Optimally Tuned Screened Range-Separated Hybrid Functionals

scientific article published on 16 November 2018

Gating of single molecule transistors: combining field-effect and chemical control.

scientific article published in April 2008

Heat flow enhancement in a nanoscale plasmonic junction induced by Kondo resonances and electron-phonon coupling

How Well Does a Solvated Octa-acid Capsule Shield the Embedded Chromophore? A Computational Analysis Based on an Anisotropic Dielectric Continuum Model

scientific article published on 03 August 2020

Hydrogen physisorption on the organic linker in metal organic frameworks: ab initio computational study

scientific article published on 01 June 2006

Modification of Molecular Conductance by in Situ Deprotection of Thiol-Based Porphyrin

scientific article

Molecular structure, spectroscopy, and photoinduced kinetics in trinuclear cyanide bridged complex in solution: a first-principles perspective

scientific article published on 26 November 2014

Molecular-Level Exploration of the Structure-Function Relations Underlying Interfacial Charge Transfer in the Subphthalocyanine/ C 60 Organic Photovoltaic System

On the Interplay between Electronic Structure and Polarizable Force Fields When Calculating Solution-Phase Charge-Transfer Rates

scientific article published on 30 September 2020

On the Role of the Special Pair in Photosystems as a Charge Transfer Rectifier

scientific article published on 28 February 2020

On the suppression and significance of ghost transmission in electron transport modeling of single molecule junctions

scientific article published on 01 November 2012

Photoinduced Charge Transfer Dynamics in the Carotenoid-Porphyrin-C60 Triad via the Linearized Semiclassical Nonequilibrium Fermi's Golden Rule

scientific article published on 15 October 2020

Photoinduced Homolytic Bond Cleavage of the Central Si-C Bond in Porphyrin Macrocycles Is a Charge Polarization Driven Process

scientific article published on 21 September 2016

Photoinduced charge transfer in Zn(II) and Au(III)-ligated symmetric and asymmetric bacteriochlorin dyads: A computational study

scientific article published on 01 October 2020

Quantitative Accuracy in Calculating Charge Transfer State Energies in Solvated Molecular Complexes Using a Screened Range Separated Hybrid Functional within a Polarized Continuum Model

scientific article published on 29 July 2019

Role of Dielectric Screening in Calculating Excited States of Solvated Azobenzene: A Benchmark Study Comparing Quantum Embedding and Polarizable Continuum Model for Representing the Solvent

scientific article published in 2022

Screened Range-Separated Hybrid Functional with Polarizable Continuum Model Overcomes Challenges in Describing Triplet Excitations in the Condensed Phase Using TDDFT

scientific article published on 20 April 2020

Software for the frontiers of quantum chemistry: An overview of developments in the Q-Chem 5 package

scientific article published on 28 August 2021

Solvated Charge Transfer States of Functionalized Anthracene and Tetracyanoethylene Dimers: A Computational Study Based on a Range Separated Hybrid Functional and Charge Constrained Self-Consistent Field with Switching Gaussian Polarized Continuum M

scientific article published on 22 January 2013

Synthetic, mechanistic, and computational investigations of nitrile-alkyne cross-metathesis.

scientific article published on 20 June 2008

The Effect of Interfacial Geometry on Charge-Transfer States in the Phthalocyanine/Fullerene Organic Photovoltaic System.

scientific article published on 13 August 2015

Theoretical studies of conjugation effects on excited state intramolecular hydrogen-atom transfer reactions in model systems

scientific article published on 19 September 2007

Ultrafast Charge-Transfer Dynamics at the Boron Subphthalocyanine Chloride/C60 Heterojunction: Comparison between Experiment and Theory.

scientific article published on 27 January 2015

Unraveling the Mechanism of Photoinduced Charge Transfer in Carotenoid-Porphyrin-C60 Molecular Triad

scientific article published on 23 March 2015

Vibronic structure of photosynthetic pigments probed by polarized two-dimensional electronic spectroscopy and ab initio calculations

scientific article published on 03 July 2019

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