Skip to main content
OSTI.GOVU.S. Department of Energy Office of Scientific and Technical Information
U.S. Department of Energy
Office of Scientific and Technical Information
 

Modeling the Ultrafast Electron Attachment Dynamics of Solvated Uracil

Journal Article · · Journal of Physical Chemistry. A, Molecules, Spectroscopy, Kinetics, Environment, and General Theory
 [1];  [2];  [2];  [3]
  1. Department of Chemistry, Temple University, Philadelphia, Pennsylvania 19122, United States; OSTI
  2. Institute for Computational Molecular Science, Temple University SERC, Philadelphia, Pennsylvania 19122, United States
  3. Department of Chemistry, Temple University, Philadelphia, Pennsylvania 19122, United States
+ Show Author Affiliations
Not provided.
Research Organization:
Princeton Univ., NJ (United States); Univ. of California, Oakland, CA (United States)
Sponsoring Organization:
USDOE Office of Science (SC)
DOE Contract Number:
SC0019394; AC02-05CH11231
OSTI ID:
1853197
Journal Information:
Journal of Physical Chemistry. A, Molecules, Spectroscopy, Kinetics, Environment, and General Theory, Journal Name: Journal of Physical Chemistry. A, Molecules, Spectroscopy, Kinetics, Environment, and General Theory Journal Issue: 32 Vol. 125; ISSN 1089-5639
Publisher:
American Chemical Society
Country of Publication:
United States
Language:
English

References (55)

Hybrid Equation-of-Motion Coupled-Cluster/Effective Fragment Potential Method: A Route toward Understanding Photoprocesses in the Condensed Phase journal October 2016
The Nature of a Wet Electron journal February 1996
Unified Approach for Molecular Dynamics and Density-Functional Theory journal November 1985
Low-Energy Electron Attachment to 5‘-Thymidine Monophosphate:  Modeling Single Strand Breaks Through Dissociative Electron Attachment journal April 2007
Biomolecular Damage Induced by Ionizing Radiation: The Direct and Indirect Effects of Low-Energy Electrons on DNA journal April 2015
Accurate First Principles Model Potentials for Intermolecular Interactions journal April 2013
Precursors of Solvated Electrons in Radiobiological Physics and Chemistry journal June 2012
How Do Low-Energy (0.1−2 eV) Electrons Cause DNA-Strand Breaks? journal October 2006
Bond Breaks of Nucleotides by Dissociative Electron Transfer of Nonequilibrium Prehydrated Electrons: A New Molecular Mechanism for Reductive DNA Damage journal August 2009
How to choose a one-electron basis set to reliably describe a dipole-bound anion journal January 2000
Hydrated Electron Transfer to Nucleobases in Aqueous Solutions Revealed by Ab Initio Molecular Dynamics Simulations journal May 2015
Ab Initio Molecular Dynamics Simulation of a Medium-Sized Water Cluster Anion: From an Interior to a Surface-Located Excess Electron via a Delocalized State journal June 2008
Intramolecular Electron Transfer from Dipole-Bound to Valence Orbitals:  Uracil and 5-Chlorouracil journal October 2004
Chapter 10 The Effective Fragment Potential: A General Method for Predicting Intermolecular Interactions book January 2007
Norm-Conserving Pseudopotentials journal November 1979
Advanced capabilities for materials modelling with Quantum ESPRESSO journal October 2017
Dipole-bound states as doorways in (dissociative) electron attachment journal January 2005
Stabilization of an excess electron on uracil by water. Ab initio study journal January 2004
Modeling Solvent Effects on Electronic Excited States journal August 2011
Solvent effects on the π* shape resonances of uracil journal February 2020
Advances in molecular quantum chemistry contained in the Q-Chem 4 program package journal September 2014
Reaction of Electrons with DNA: Radiation Damage to Radiosensitization journal August 2019
Development and testing of a general amber force field journal January 2004
Fate of Dipole-Bound Anion States when Hydrated journal February 2020
Do Solvated Electrons (e aq – ) Reduce DNA Bases? A Gaussian 4 and Density Functional Theory-Molecular Dynamics Study journal February 2016
Excess Electron Localization in Solvated DNA Bases journal June 2011
Nuclear Quantum Effects in Water journal July 2008
Interactions of Electrons with Bare and Hydrated Biomolecules: From Nucleic Acid Bases to DNA Segments journal June 2012
Water mediated electron attachment to nucleobases: Surface-bound vs bulk solvated electrons journal July 2020
Search for Stable Anions of Uracil−Water Clusters. Ab Initio Theoretical Studies journal November 1997
Strongly Constrained and Appropriately Normed Semilocal Density Functional journal July 2015
Microhydration Prevents Fragmentation of Uracil and Thymine by Low-Energy Electrons journal August 2016
Fast Parallel Algorithms for Short-Range Molecular Dynamics journal March 1995
The dipole bound-to-covalent anion transformation in uracil journal January 1998
Reactivity of prehydrated electrons toward nucleobases and nucleotides in aqueous solution journal December 2017
QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials journal September 2009
Time-resolved radiation chemistry: femtosecond photoelectron spectroscopy of electron attachment and photodissociation dynamics in iodide–nucleobase clusters journal January 2019
Resonant Formation of DNA Strand Breaks by Low-Energy (3 to 20 eV) Electrons journal March 2000
Ultrafast Electron Attachment and Hole Transfer Following Ionizing Radiation of Aqueous Uridine Monophosphate journal August 2018
Excess Electron Interactions with Solvated DNA Nucleotides: Strand Breaks Possible at Room Temperature journal May 2012
Effects of Ionizing Radiation on Biological Molecules—Mechanisms of Damage and Emerging Methods of Detection journal July 2014
Structure, Dynamics, and Reactivity of Hydrated Electrons by Ab Initio Molecular Dynamics journal September 2011
Ab Initio Molecular Dynamics Study of Uracil in Aqueous Solution journal May 2004
Mechanisms of H and CO loss from the uracil nucleobase following low energy electron irradiation journal January 2017
Electronic Resonances of Nucleobases Using Stabilization Methods journal April 2018
Electron Affinities of Small Uracil−Water Complexes: A Comparison of Benchmark CCSD(T) Calculations with DFT journal March 2011
Theoretical Study on the Mechanism of Low-Energy Dissociative Electron Attachment for Uracil journal December 2008
Fragmentation Methods: A Route to Accurate Calculations on Large Systems journal August 2011
Core-excited and shape resonances of uracil journal January 2016
Understanding the Interplay between the Nonvalence and Valence States of the Uracil Anion upon Monohydration journal October 2020
Solvation of the Excited States of Chromophores in Polarizable Environment: Orbital Relaxation versus Polarization † journal August 2010
Critical analysis and extension of the Hirshfeld atoms in molecules journal April 2007
PACKMOL: A package for building initial configurations for molecular dynamics simulations journal October 2009
Dynamics of electron attachment and photodissociation in iodide-uracil-water clusters via time-resolved photoelectron imaging journal August 2018
Understanding the Interaction between Low-Energy Electrons and DNA Nucleotides in Aqueous Solution journal July 2015

Similar Records

Modeling the Ultrafast Electron Attachment Dynamics of Solvated Uracil
Journal Article · Tue Aug 03 20:00:00 EDT 2021 · Journal of Physical Chemistry. A, Molecules, Spectroscopy, Kinetics, Environment, and General Theory · OSTI ID:1999113
Impact of solvation on the electronic resonances in uracil
Journal Article · Mon Jan 27 19:00:00 EST 2025 · Physical Chemistry Chemical Physics · OSTI ID:2741565

Related Subjects

Chemistry
Physics