Excess electron interaction with radiosensitive 5-bromopyrimidine in aqueous solution: a combined ab initio molecular dynamics and time-dependent wave-packet study

Changzhe Zhang; Yuxiang Bu

doi:10.1039/c5cp02693h

Excess electron interaction with radiosensitive 5-bromopyrimidine in aqueous solution: a combined ab initio molecular dynamics and time-dependent wave-packet study

Physical Chemistry Chemical Physics ◽

10.1039/c5cp02693h ◽

2015 ◽

Vol 17 (30) ◽

pp. 19797-19805 ◽

Cited By ~ 4

Author(s):

Changzhe Zhang ◽

Yuxiang Bu

Keyword(s):

Molecular Dynamics ◽

Aqueous Solution ◽

Wave Packet ◽

Ab Initio ◽

Excess Electron ◽

Time Dependent ◽

Ab Initio Molecular Dynamics ◽

Electron Interaction ◽

Secondary Electrons ◽

Target Molecule

Radiation-generated secondary electrons can induce resonance processes in a target molecule and fragment it via different pathways.

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Computational Improvements to Quantum Wave Packet ab Initio Molecular Dynamics Using a Potential-Adapted, Time-Dependent Deterministic Sampling Technique

Journal of Chemical Theory and Computation ◽

10.1021/ct600131g ◽

2006 ◽

Vol 2 (5) ◽

pp. 1203-1219 ◽

Cited By ~ 25

Author(s):

Jacek Jakowski ◽

Isaiah Sumner ◽

Srinivasan S. Iyengar

Keyword(s):

Molecular Dynamics ◽

Wave Packet ◽

Ab Initio ◽

Sampling Technique ◽

Time Dependent ◽

Ab Initio Molecular Dynamics ◽

Deterministic Sampling ◽

Quantum Wave

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Excess Electron and Lithium Atom Solvation in Water Clusters at Finite Temperature: An ab Initio Molecular Dynamics Study of the Structural, Spectral, and Dynamical Behavior of (H2O)6−and Li(H2O)6

The Journal of Physical Chemistry A ◽

10.1021/jp103139c ◽

2010 ◽

Vol 114 (44) ◽

pp. 11869-11878 ◽

Cited By ~ 12

Author(s):

Subha Pratihar ◽

Amalendu Chandra

Keyword(s):

Molecular Dynamics ◽

Ab Initio ◽

Finite Temperature ◽

Lithium Atom ◽

Water Clusters ◽

Dynamical Behavior ◽

Excess Electron ◽

Ab Initio Molecular Dynamics

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Quantum wave packet ab initio molecular dynamics: An approach to study quantum dynamics in large systems

The Journal of Chemical Physics ◽

10.1063/1.1871876 ◽

2005 ◽

Vol 122 (11) ◽

pp. 114105 ◽

Cited By ~ 41

Author(s):

Srinivasan S. Iyengar ◽

Jacek Jakowski

Keyword(s):

Molecular Dynamics ◽

Wave Packet ◽

Ab Initio ◽

Quantum Dynamics ◽

Ab Initio Molecular Dynamics ◽

Quantum Wave ◽

Large Systems

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Erbium(III) in Aqueous Solution: An Ab Initio Molecular Dynamics Study

The Journal of Physical Chemistry B ◽

10.1021/jp410284z ◽

2013 ◽

Vol 117 (48) ◽

pp. 15151-15156 ◽

Cited By ~ 10

Author(s):

Lorenz R. Canaval ◽

Theerathad Sakwarathorn ◽

Bernd M. Rode ◽

Christoph B. Messner ◽

Oliver M. D. Lutz ◽

...

Keyword(s):

Molecular Dynamics ◽

Aqueous Solution ◽

Ab Initio ◽

Ab Initio Molecular Dynamics

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Time-Resolved Vibrational Analysis of Excited State Ab Initio Molecular Dynamics to Understand Photorelaxation: The Case of the Pyranine Photoacid in Aqueous Solution

Journal of Chemical Theory and Computation ◽

10.1021/acs.jctc.0c00810 ◽

2020 ◽

Vol 16 (10) ◽

pp. 6007-6013 ◽

Cited By ~ 3

Author(s):

Maria Gabriella Chiariello ◽

Greta Donati ◽

Nadia Rega

Keyword(s):

Molecular Dynamics ◽

Aqueous Solution ◽

Excited State ◽

Ab Initio ◽

Vibrational Analysis ◽

Ab Initio Molecular Dynamics ◽

Time Resolved

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NMR J-Coupling Constants of Tl–Pt Bonded Metal Complexes in Aqueous Solution: Ab Initio Molecular Dynamics and Localized Orbital Analysis

Inorganic Chemistry ◽

10.1021/acs.inorgchem.6b02180 ◽

2016 ◽

Vol 55 (22) ◽

pp. 12011-12023 ◽

Cited By ~ 4

Author(s):

Lucas C. Ducati ◽

Alex Marchenko ◽

Jochen Autschbach

Keyword(s):

Molecular Dynamics ◽

Aqueous Solution ◽

Metal Complexes ◽

Ab Initio ◽

Coupling Constants ◽

Ab Initio Molecular Dynamics ◽

J Coupling ◽

J Coupling Constants ◽

Localized Orbital ◽

Orbital Analysis

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Vibrational analysis of x-ray absorption fine structure thermal factors by ab initio molecular dynamics: The Zn(II) ion in aqueous solution as a case study

The Journal of Chemical Physics ◽

10.1063/1.3549827 ◽

2011 ◽

Vol 134 (7) ◽

pp. 074504 ◽

Cited By ~ 21

Author(s):

Nadia Rega ◽

Giuseppe Brancato ◽

Alessio Petrone ◽

Pasquale Caruso ◽

Vincenzo Barone

Keyword(s):

Molecular Dynamics ◽

Aqueous Solution ◽

Fine Structure ◽

Ab Initio ◽

Vibrational Analysis ◽

Ab Initio Molecular Dynamics ◽

X Ray ◽

Absorption Fine ◽

X Ray Absorption

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Hyperfine interactions in aqueous solution of Cr3+: an ab initio molecular dynamics study

Theoretical Chemistry Accounts ◽

10.1007/s00214-005-0052-6 ◽

2005 ◽

Vol 115 (2-3) ◽

pp. 190-195 ◽

Cited By ~ 10

Author(s):

Oleg V. Yazyev ◽

Lothar Helm

Keyword(s):

Molecular Dynamics ◽

Aqueous Solution ◽

Ab Initio ◽

Hyperfine Interactions ◽

Ab Initio Molecular Dynamics

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Ab initio molecular dynamics simulations reveal localization and time evolution dynamics of an excess electron in heterogeneous CO2–H2O systems

The Journal of Chemical Physics ◽

10.1063/1.4863343 ◽

2014 ◽

Vol 140 (4) ◽

pp. 044318 ◽

Cited By ~ 10

Author(s):

Ping Liu ◽

Jing Zhao ◽

Jinxiang Liu ◽

Meng Zhang ◽

Yuxiang Bu

Keyword(s):

Molecular Dynamics ◽

Ab Initio ◽

Molecular Dynamics Simulations ◽

Time Evolution ◽

Excess Electron ◽

Ab Initio Molecular Dynamics ◽

Evolution Dynamics ◽

Dynamics Simulations

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Redox Potentials from Ab Initio Molecular Dynamics and Explicit Entropy Calculations: Application to Transition Metals in Aqueous Solution

Journal of Chemical Theory and Computation ◽

10.1021/acs.jctc.7b00314 ◽

2017 ◽

Vol 13 (8) ◽

pp. 3432-3441 ◽

Cited By ~ 3

Author(s):

Miguel A. Caro ◽

Olga Lopez-Acevedo ◽

Tomi Laurila

Keyword(s):

Molecular Dynamics ◽

Aqueous Solution ◽

Transition Metals ◽

Ab Initio ◽

Ab Initio Molecular Dynamics ◽

Redox Potentials

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