Lista de obras -

A comparative study of different methods for calculating electronic transition rates

artículo científico publicado en 2018

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

artículo científico publicado en 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.

artículo científico publicado en 2012

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

artículo científico publicado en 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.

artículo científico publicado en 2001

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

artículo científico publicado en 2006

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.

artículo científico publicado en 2006

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

artículo científico publicado en 2009

Bias effects on the electronic spectrum of a molecular bridge ⬇️

artículo científico publicado el 7 de febrero de 2011

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

artículo científico publicado en 2021

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

artículo científico publicado en 2015

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

artículo científico publicado en 2012

Carbonyl mediated conductance through metal bound peptides: a computational study

artículo científico publicado en 2007

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

artículo científico publicado en 2002

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

artículo científico publicado en 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

artículo científico publicado en 2014

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

artículo científico publicado en 2007

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

artículo científico publicado en 2010

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

artículo científico publicado en 2018

Deleterious Effects of Exact Exchange Functionals on Predictions of Molecular Conductance

artículo científico publicado en 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

artículo científico publicado en 2011

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

artículo científico publicado en 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.

artículo científico publicado en 2008

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

artículo científico publicado en 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)]

artículo científico publicado en 2020

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

artículo científico publicado en 2018

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

artículo científico publicado en 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.

artículo científico publicado en 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

artículo científico publicado en 2020

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

artículo científico publicado en 2006

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

artículo científico publicado en 2017

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

artículo científico publicado en 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

artículo científico publicado en 2020

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

artículo científico publicado en 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

artículo científico publicado en 2016

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

artículo científico publicado en 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

artículo científico publicado en 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

artículo científico publicado en 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

artículo científico publicado en 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

artículo científico publicado en 2013

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

artículo científico publicado en 2008

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

artículo científico publicado en 2015

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

artículo científico publicado en 2007

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

artículo científico publicado en 2015

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

artículo científico publicado en 2015

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

scientific article published on 03 July 2019

Lista de obras de

A comparative study of different methods for calculating electronic transition rates

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

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

Ab initio study of charge transport of hydrogen functionalized palladium wires

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

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

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.

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

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

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

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

Bias effects on the electronic spectrum of a molecular bridge ⬇️

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

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

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

Carbonyl mediated conductance through metal bound peptides: a computational study

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

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

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

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

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

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

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

Deleterious Effects of Exact Exchange Functionals on Predictions of Molecular Conductance

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

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

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

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.

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

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)]

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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