Assessment of Real-Time Time-Dependent Density Functional Theory (RT-TDDFT) in Radiation Chemistry: Ionized Water Dimer.

No abstract is available for this paper.

• Publication year

  2018

• Venue

  Journal of Physical Chemistry A

• Publication date

  2018-03-07

• Fields of study

  Medicine, Physics, Chemistry

• Identifiers
  DOI 10.1021/acs.jpca.8b01259PMID 29513531
• External record

  Open on Semantic Scholar

• Source metadata

  Semantic Scholar, PubMed

• No claims are published for this paper.

• No concepts are published for this paper.

• Aqueous Solution Chemistry of Ammonium Cation in the Auger Time Window

  2017cited by this paper
• Observation of electron-transfer-mediated decay in aqueous solution.

  2017cited by this paper
• Electronic Excitation Dynamics in Liquid Water under Proton Irradiation

  2017cited by this paper
• Role of Core Electrons in Quantum Dynamics Using TDDFT.

  2017cited by this paper
• Optical Fluorescence Detected from X-ray Irradiated Liquid Water.

  2017cited by this paper
• Electron Dynamics upon Ionization of Polyatomic Molecules: Coupling to Quantum Nuclear Motion and Decoherence.

  2017cited by this paper
• Attosecond Charge Migration with TDDFT: Accurate Dynamics from a Well-Defined Initial State.

  2017cited by this paper
• Decoherence, control and attosecond probing of XUV-induced charge migration in biomolecules. A theoretical outlook.

  2016cited by this paper
• Combining Linear-Scaling DFT with Subsystem DFT in Born-Oppenheimer and Ehrenfest Molecular Dynamics Simulations: From Molecules to a Virus in Solution.

  2016cited by this paper
• Attosecond science in atomic, molecular, and condensed matter physics.

  2016cited by this paper
• Relaxation Processes in Aqueous Systems upon X-ray Ionization: Entanglement of Electronic and Nuclear Dynamics.

  2016cited by this paper
• Real-Time TD-DFT with Classical Ion Dynamics: Methodology and Applications.

  2016cited by this paper
• Nonadiabatic dynamics of floppy hydrogen bonded complexes: the case of the ionized ammonia dimer.

  2016cited by this paper
• Real-Time Probing of Electron Dynamics Using Attosecond Time-Resolved Spectroscopy.

  2016cited by this paper
• An atomic orbital based real-time time-dependent density functional theory for computing electronic circular dichroism band spectra.

  2016cited by this paper
• Modeling Liquid Photoemission Spectra: Path-Integral Molecular Dynamics Combined with Tuned Range-Separated Hybrid Functionals.

  2016cited by this paper
• Peak-shifting in real-time time-dependent density functional theory.

  2015cited by this paper
• The role of metal ions in X-ray-induced photochemistry.

  2015cited by this paper
• Real-space grids and the Octopus code as tools for the development of new simulation approaches for electronic systems.

  2015cited by this paper
• Structural progression in clusters of ionized water, (H2O)n=1-5(+).

  2015cited by this paper
• Nonadiabatic molecular dynamics simulations: synergies between theory and experiments.

  2015cited by this paper
• Conservation of the pure adiabatic state in Ehrenfest dynamics of the photoisomerization of molecules

  2015cited by this paper
• Reactivity of the Strongest Oxidizing Species in Aqueous Solutions: The Short-Lived Radical Cation H2O(•.).

  2014cited by this paper
• Strong field ionization rates simulated with time-dependent configuration interaction and an absorbing potential.

  2014cited by this paper
• Proton-transfer mediated enhancement of nonlocal electronic relaxation processes in X-ray irradiated liquid water.

  2014cited by this paper
• On the nature and origin of dicationic, charge-separated species formed in liquid water on X-ray irradiation.

  2013cited by this paper
• Ultrafast damage following radiation-induced oxidation of uracil in aqueous solution.

  2013cited by this paper
• Reaction selectivity in an ionized water dimer: nonadiabatic ab initio dynamics simulations.

  2013cited by this paper
• Nonadiabatic forces in ion-solid interactions: the initial stages of radiation damage.

  2012cited by this paper
• Ab initio quantum dynamics using coupled-cluster.

  2012cited by this paper
• Self-interaction correction in a real-time Kohn-Sham scheme: access to difficult excitations in time-dependent density functional theory.

  2012cited by this paper
• Time-dependent density-functional theory in massively parallel computer architectures: the octopus project

  2012cited by this paper
• Accelerating the convergence of path integral dynamics with a generalized Langevin equation.

  2011cited by this paper
• Chasing charge localization and chemical reactivity following photoionization in liquid water.

  2011cited by this paper
• A density functional theory for studying ionization processes in water clusters.

  2011cited by this paper
• Ionization dynamics of a water dimer: specific reaction selectivity.

  2011cited by this paper
• Modeling Fast Electron Dynamics with Real-Time Time-Dependent Density Functional Theory: Application to Small Molecules and Chromophores.

  2011cited by this paper
• Generation of highly damaging H2O+ radicals by inner valence shell ionization of water.

  2010cited by this paper
• Theoretical investigation of the ultrafast dissociation of ionised biomolecules immersed in water: direct and indirect effects.

  2010cited by this paper
• Spectroscopic study of the ion-radical H-bond in H4O2+.

  2009cited by this paper
• Water dimer radical cation: structures, vibrational frequencies, and energetics.

  2009cited by this paper
• Full dimensional (15 dimensional) quantum-dynamical simulation of the protonated water-dimer IV: isotope effects in the infrared spectra of D(D2O)2(+), H(D2O)2(+), and D(H2O)2(+) isotopologues.

  2009cited by this paper
• Valence ionization of water clusters: from isolated molecules to bulk.

  2009cited by this paper
• Mechanisms of Auger-induced chemistry derived from wave packet dynamics

  2009cited by this paper
• Modified Ehrenfest Formalism for Efficient Large-Scale ab initio Molecular Dynamics.

  2008cited by this paper
• Photoexcitation and photoionization dynamics of water photolysis.

  2008cited by this paper
• A two-dimensional wavepacket study of the nonadiabatic dynamics of CH2BrCl.

  2008cited by this paper
• Time-dependent density functional theory molecular dynamics simulations of liquid water radiolysis.

  2008cited by this paper
• Electronic structure of the water dimer cation.

  2008cited by this paper
• Time-dependent density functional theory Ehrenfest dynamics: collisions between atomic oxygen and graphite clusters.

  2007cited by this paper
• Real-time time-dependent density functional theory approach for frequency-dependent nonlinear optical response in photonic molecules.

  2007cited by this paper
• Critical appraisal of the fewest switches algorithm for surface hopping.

  2007cited by this paper
• Ionization and double ionization of small water clusters.

  2006cited by this paper
• Ab initio Ehrenfest dynamics.

  2005cited by this paper
• Intramolecular electron transfer in bis(methylene) adamantyl radical cation: a case study of diabatic trapping.

  2005cited by this paper
• Time-dependent density-functional theory for molecular photoionization with noniterative algorithm and multicenter B-spline basis set: CS2 and C6H6 case studies.

  2005cited by this paper
• Quantifying the effects of the self-interaction error in DFT: when do the delocalized states appear?

  2005cited by this paper
• Dynamically weighted multiconfiguration self-consistent field: multistate calculations for F+H2O-->HF+OH reaction paths.

  2004cited by this paper
• A novel algorithm for non-adiabatic direct dynamics using variational Gaussian wavepackets.

  2004cited by this paper
• Failure of time-dependent density functional theory for long-range charge-transfer excited states: the zincbacteriochlorin-bacteriochlorin and bacteriochlorophyll-spheroidene complexes.

  2004cited by this paper
• Propagators for the time-dependent Kohn-Sham equations.

  2004cited by this paper
• Time-dependent local-density approximation in real time.

  1996cited by this paper
• Generalized Gradient Approximation Made Simple.

  1996cited by this paper
• Separable dual-space Gaussian pseudopotentials.

  1995cited by this paper
• Efficient pseudopotentials for plane-wave calculations.

  1991cited by this paper

• Simulating Electron Dynamics with GPU-Accelerated Real-Time Tamm-Dancoff Approximation

  2026cites this paper
• Infrared Spectroscopy of [H2O-N2O]+-(H2O)n (n = 1 and 2): Microhydration Effects on the Hemibond.

  2025cites this paper
• Laser-induced three-body fragmentation dynamics of hydrogen-bonded <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"><mml:msub><mml:mrow><mml:mo>(</mml:mo><mml:mrow><mml:msub><mml:mi mathvariant="normal">H</mml:mi><mml:mn>2</mml:mn></mml:msub><mml:mi mathvariant="normal">O</mml:mi></mml:mrow

  2025cites this paper
• Time-dependent density-functional study of intermolecular Coulombic decay for 2a1 ionized water dimer.

  2025cites this paper
• Modeling Intermolecular Coulombic Decay with Non-Hermitian Real-Time Time-Dependent Density Functional Theory

  2024cites this paper
• Ultrafast fragmentation of highly-excited doubly-ionized deoxyribose: role of the liquid water environment.

  2024cites this paper
• Real-Space and Real-Time Propagation for Correlated Electron-Nuclear Dynamics Based on Exact Factorization.

  2023cites this paper
• Reaction Pathways of Water Dimer Following Single Ionization

  2023influential citation
• Direct tracking of ultrafast proton transfer in water dimers

  2023cites this paper
• Infrared spectroscopy of [H2O-Xn]+ (n = 1-3, X = N2, CO2, CO, and N2O) radical cation clusters: competition between hydrogen bond and hemibond formation of the water radical cation.

  2023cites this paper
• Electron-induced fragmentation of water droplets: Simulation study.

  2022cites this paper
• Comparison of Length, Velocity, and Symmetric Gauges for the Calculation of Absorption and Electric Circular Dichroism Spectra with Real-Time Time-Dependent Density Functional Theory.

  2022cites this paper
• Bimolecular reactions on sticky and slippery clusters: Electron-induced reactions of hydrogen peroxide.

  2022cites this paper
• Modeling of laser-pulse induced small water cluster-(H2O)N (N = 1-10) decomposition on suitable metal cluster catalysts.

  2022cites this paper
• Recent Progress in the Simulation of Chiral Systems with Real Time Propagation Methods

  2021cites this paper
• PyRad: A software shell for simulating radiolysis with Qball package

  2021cites this paper
• Direct ab initio molecular dynamics study on the reactions of multi-valence ionized states of water dimer

  2021cites this paper
• Infrared Spectroscopy and Anharmonic Vibrational Analysis of (H2O-Krn)+ (n = 1-3): Hemibond Formation of the Water Radical Cation.

  2021cites this paper
• Charge migration in caffeine: A real‐time time‐dependent density functional theory study

  2021cites this paper
• Proton-transfer dynamics in ionized water chains using real-time time-dependent density functional theory

  2020cites this paper
• Ionized water clusters , n = 2 to 6: A high‐accuracy study of structures and energetics

  2020cites this paper
• Photochemistry of Amylene Double Bond in Clusters on Free Argon Nanoparticles.

  2020cites this paper
• Ultrafast Nuclear Dynamics Induced by Light from the XUV to the THz Range

  2019cites this paper
• Competition between charge migration and charge transfer induced by nuclear motion following core ionization: Model systems and application to Li2.

  2019cites this paper
• Dissociative ionization dynamics of dielectric gas C3F7CN.

  2019cites this paper
• Proton transfer dynamics following strong-field ionization of the water dimer

  2019cites this paper
• Proton transfer from pinene stabilizes water clusters.

  2019cites this paper
• Reactivity and redox potential of hole localization in liquid water

  2018cites this paper
• Ionization of Ammonia Nanoices with Adsorbed Methanol Molecules.

  2018cites this paper
• Reactivity and energy level of a localized hole in liquid water.

  2018cites this paper
• Ab initio photodynamics of model EUV photoresists

  2018cites this paper