Related references
Note: Only part of the references are listed.Using Density Based Indexes to Characterize Excited States Evolution
Federica Maschietto et al.
JOURNAL OF COMPUTATIONAL CHEMISTRY (2019)
Unveiling anharmonic coupling by means of excited state ab initio dynamics: application to diarylethene photoreactivity
Maria Gabriella Chiariello et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2019)
Exploring Nuclear Photorelaxation of Pyranine in Aqueous Solution: an Integrated Ab-Initio Molecular Dynamics and Time Resolved Vibrational Analysis Approach
Maria Gabriella Chiariello et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2018)
The mechanism of a green fluorescent protein proton shuttle unveiled in the time-resolved frequency domain by excited state ab initio dynamics
Greta Donati et al.
CHEMICAL SCIENCE (2018)
Comparing the performance of TD-DFT and SAC-CI methods in the description of excited states potential energy surfaces: An excited state proton transfer reaction as case study
Marika Savarese et al.
JOURNAL OF COMPUTATIONAL CHEMISTRY (2017)
Cation Exchange Induced Transformation of InP Magic-Sized Clusters
Jennifer L. Stein et al.
CHEMISTRY OF MATERIALS (2017)
Direct ab Initio (Meta-)Surface-Hopping Dynamics
David B. Lingerfelt et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2016)
On the Driving Force of the Excited-State Proton Shuttle in the Green Fluorescent Protein: A Time-Dependent Density Functional Theory (TD-DFT) Study of the Intrinsic Reaction Path
Alessio Petrone et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2016)
Watching Polaron Pair Formation from First-Principles Electron - Nuclear Dynamics
Greta Donati et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2016)
Ab lnitio Transient Vibrational Spectral Analysis
Alessio Petrone et al.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2016)
A qualitative model to identify non-radiative decay channels: the spiropyran as case study
Marika Savarese et al.
THEORETICAL CHEMISTRY ACCOUNTS (2016)
Quantum confinement effects on optical transitions in nanodiamonds containing nitrogen vacancies
Alessio Petrone et al.
PHYSICAL REVIEW B (2016)
Exploring excited states using Time Dependent Density Functional Theory and density-based indexes
Carlo Adamo et al.
COORDINATION CHEMISTRY REVIEWS (2015)
Dependence of Vibronic Coupling on Molecular Geometry and Environment: Bridging Hydrogen Atom Transfer and Electron-Proton Transfer
Apama Karippara Harshan et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2015)
Proton-Coupled Electron Transfer: Moving Together and Charging Forward
Sharon Hammes-Schiffer
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2015)
Describing Excited State Intramolecular Proton Transfer in Dual Emissive Systems: A Density Functional Theory Based Analysis
Liam Wilbraham et al.
JOURNAL OF PHYSICAL CHEMISTRY B (2015)
Artificial Photosynthesis: Photosynthesis: From Nanosecond Electron Transfer to Catalytic Water Oxidation
Markus D. Karkas et al.
ACCOUNTS OF CHEMICAL RESEARCH (2014)
Biochemistry and Theory of Proton-Coupled Electron Transfer
Agostino Migliore et al.
CHEMICAL REVIEWS (2014)
Molecular artificial photosynthesis
Serena Berardi et al.
CHEMICAL SOCIETY REVIEWS (2014)
Non-radiative decay paths in rhodamines: new theoretical insights
Marika Savarese et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2014)
Conical intersection structure and dynamics for a model protonated schiff base photoisomerization in solution
Joao Pedro Malhado et al.
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY (2013)
Chemically Intuitive Indices for Charge-Transfer Excitation Based on SAC-CI and TD-DFT Calculations
Masahiro Ehara et al.
JOURNAL OF COMPUTATIONAL CHEMISTRY (2013)
Exploring the Metric of Excited State Proton Transfer Reactions
Marika Savarese et al.
JOURNAL OF PHYSICAL CHEMISTRY B (2013)
Proton-Coupled Electron Transfer
David R. Weinberg et al.
CHEMICAL REVIEWS (2012)
Proton-coupled electron transfer: classification scheme and guide to theoretical methods
Sharon Hammes-Schiffer
ENERGY & ENVIRONMENTAL SCIENCE (2012)
Realizing artificial photosynthesis
Devens Gust et al.
FARADAY DISCUSSIONS (2012)
Mimicking the electron transfer chain in photosystem II with a molecular triad thermodynamically capable of water oxidation
Jackson D. Megiatto et al.
PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA (2012)
A Qualitative Index of Spatial Extent in Charge-Transfer Excitations
Tangui Le Bahers et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2011)
Proton-Coupled Electron Transfer versus Hydrogen Atom Transfer: Generation of Charge-Localized Diabatic States
Andrew Sirjoosingh et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2011)
Bidirectional and Unidirectional PCET in a Molecular Model of a Cobalt-Based Oxygen-Evolving Catalyst
Mark D. Symes et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2011)
Nonadiabatic dynamics with trajectory surface hopping method
Mario Barbatti
WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE (2011)
Introduction: Proton-Coupled Electron Transfer
Sharon Hammes-Schiffer
CHEMICAL REVIEWS (2010)
Theory of Coupled Electron and Proton Transfer Reactions
Sharon Hammes-Schiffer et al.
CHEMICAL REVIEWS (2010)
Integrating proton coupled electron transfer (PCET) and excited states
Christopher J. Gagliardi et al.
COORDINATION CHEMISTRY REVIEWS (2010)
First-order nonadiabatic couplings from time-dependent hybrid density functional response theory: Consistent formalism, implementation, and performance
Robert Send et al.
JOURNAL OF CHEMICAL PHYSICS (2010)
Proton-Coupled Electron Transfer in Biology: Results from Synergistic Studies in Natural and Model Systems
Steven Y. Reece et al.
ANNUAL REVIEW OF BIOCHEMISTRY (2009)
Electrochemical approach to the mechanistic study of proton-coupled electron transfer
Cyrille Costentin
CHEMICAL REVIEWS (2008)
Theoretical studies of proton-coupled electron transfer: Models and concepts relevant to bioenergetics
Sharon Hammes-Schiffer et al.
COORDINATION CHEMISTRY REVIEWS (2008)
TD-DFT performance for the visible absorption spectra of organic dyes: Conventional versus long-range hybrids
Denis Jacquemin et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2008)
On the Extent and Connectivity of Conical Intersection Seams and the Effects of Three-State Intersections
Joshua D. Coe et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2008)
A unified perspective on the hydrogen atom transfer and proton-coupled electron transfer mechanisms in terms of topographic features of the ground and excited potential energy surfaces as exemplified by the reaction between phenol and radicals
Oksana Tishchenko et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2008)
The M06 suite of density functionals for main group thermochemistry, thermochemical kinetics, noncovalent interactions, excited states, and transition elements: two new functionals and systematic testing of four M06-class functionals and 12 other functionals
Yan Zhao et al.
THEORETICAL CHEMISTRY ACCOUNTS (2008)
Proton-coupled electron transfer
My Hang V. Huynh et al.
CHEMICAL REVIEWS (2007)
The possible role of proton-coupled electron transfer (PCET) in water oxidation by photosystem II
Thomas J. Meyer et al.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION (2007)
Calculation of vibronic couplings for phenoxyl/phenol and benzyl/toluene self-exchange reactions: Implications for proton-coupled electron transfer mechanisms
Jonathan H. Skone et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2006)
Potential-, pH-, and isotope-dependence of proton-coupled electron transfer of an osmium aquo complex attached to an electrode
Nicholas Madhiri et al.
LANGMUIR (2006)
Proton pumping in the bc1 complex:: A new gating mechanism that prevents short circuits
Antony R. Crofts et al.
BIOCHIMICA ET BIOPHYSICA ACTA-BIOENERGETICS (2006)
Electrochemical and homogeneous proton-coupled electron transfers:: Concerted pathways in the one-electron oxidation of a phenol coupled with an intramolecular amine-driven proton transfer
C Costentin et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2006)
Ultrafast interfacial proton-coupled electron transfer
B Li et al.
SCIENCE (2006)
Conical intersections in solution: non-equilibrium versus equilibrium solvation
R Spezia et al.
MOLECULAR PHYSICS (2006)
Understanding electron transfer across negatively-charged Aib oligopeptides
R Improta et al.
JOURNAL OF PHYSICAL CHEMISTRY B (2005)
Using Hessian updating to increase the efficiency of a Hessian based predictor-corrector reaction path following method
HP Hratchian et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2005)
Theory and simulation of proton-coupled electron transfer, hydrogen-atom transfer, and proton translocation in proteins
RI Cukier
BIOCHIMICA ET BIOPHYSICA ACTA-BIOENERGETICS (2004)
Thermodynamics and kinetics of proton-coupled electron transfer: stepwise vs. concerted pathways
JM Mayer et al.
BIOCHIMICA ET BIOPHYSICA ACTA-BIOENERGETICS (2004)
A new hybrid exchange-correlation functional using the Coulomb-attenuating method (CAM-B3LYP)
T Yanai et al.
CHEMICAL PHYSICS LETTERS (2004)
Accurate reaction paths using a Hessian based predictor-corrector integrator
HP Hratchian et al.
JOURNAL OF CHEMICAL PHYSICS (2004)
Relative likelihood of encountering conical intersections and avoided intersections on the potential energy surfaces of polyatomic molecules
DG Truhlar et al.
PHYSICAL REVIEW A (2003)
Proton and electron transfer in bacterial reaction centers
MY Okamura et al.
BIOCHIMICA ET BIOPHYSICA ACTA-BIOENERGETICS (2000)
Density-matrix representation of nonadiabatic couplings in time-dependent density functional (TDDFT) theories
V Chernyak et al.
JOURNAL OF CHEMICAL PHYSICS (2000)
Share Paper
