Theoretical investigation of Aryl/Alkyl halide reduction with hydrated electrons from energy and AIMD aspects

[1]  Sharma S R K C Yamijala,et al.  Degradation of Per- and Polyfluoroalkyl Substances with Hydrated Electrons: A New Mechanism from First-Principles Calculations , 2022, Environmental science & technology.

[2]  Jun Huang,et al.  Degradation of OBS (Sodium p-Perfluorous Nonenoxybenzenesulfonate) as a Novel Per- and Polyfluoroalkyl Substance by UV/Persulfate and UV/Sulfite: Fluorinated Intermediates and Treatability in Fluoroprotein Foam. , 2022, Environmental science & technology.

[3]  Penghui Shao,et al.  Degradation of Perfluorooctanoic Acid with Hydrated Electron by a Heterogeneous Catalytic System. , 2021, Environmental science & technology.

[4]  T. Lu,et al.  Independent gradient model based on Hirshfeld partition: A new method for visual study of interactions in chemical systems , 2021, J. Comput. Chem..

[5]  Huan Chen,et al.  Insights into the hydrated electron generation from UV/aniline: Mechanism and quantum efficiency. , 2021, Chemosphere.

[6]  N. Marzari,et al.  Electronic Structure of Water from Koopmans-Compliant Functionals. , 2021, Journal of chemical theory and computation.

[7]  Conrad C. Huang,et al.  UCSF ChimeraX: Structure visualization for researchers, educators, and developers , 2020, Protein science : a publication of the Protein Society.

[8]  M. Ceriotti,et al.  Simulating the ghost: quantum dynamics of the solvated electron , 2020, Nature Communications.

[9]  Frank Neese,et al.  The ORCA quantum chemistry program package. , 2020, The Journal of chemical physics.

[10]  Chen Li,et al.  Efficient Reductive Destruction of Perfluoroalkyl Substances under Self-assembled Micelle Confinement. , 2020, Environmental science & technology.

[11]  A. LaForge,et al.  Real-time observation of water radiolysis and hydrated electron formation induced by extreme-ultraviolet pulses , 2020, Science Advances.

[12]  J. Herbert.  Structure of the aqueous electron. , 2019, Physical chemistry chemical physics : PCCP.

[13]  W. Xie,et al.  Hot Electron-Induced Carbon–Halogen Bond Cleavage Monitored by in Situ Surface-Enhanced Raman Spectroscopy , 2019, The Journal of Physical Chemistry C.

[14]  K. Prince,et al.  Real-Time Dynamics of the Formation of Hydrated Electrons upon Irradiation of Water Clusters with Extreme Ultraviolet Light. , 2019, Physical review letters.

[15]  Joost VandeVondele,et al.  Dynamics of the Bulk Hydrated Electron from Many‐Body Wave‐Function Theory , 2019, Angewandte Chemie.

[16]  O. Wenger,et al.  Unexpected Hydrated Electron Source for Preparative Visible-Light Driven Photoredox Catalysis. , 2019, Journal of the American Chemical Society.

[17]  S. Saha.  Anion-Induced Electron Transfer. , 2018, Accounts of chemical research.

[18]  Hongjie Wang,et al.  Hydrated electron based decomposition of perfluorooctane sulfonate (PFOS) in the VUV/sulfite system. , 2017, The Science of the total environment.

[19]  Frank Neese,et al.  SparseMaps-A systematic infrastructure for reduced scaling electronic structure methods. V. Linear scaling explicitly correlated coupled-cluster method with pair natural orbitals. , 2017, The Journal of chemical physics.

[20]  Ricardo A Mata,et al.  Benchmarking Quantum Chemical Methods: Are We Heading in the Right Direction? , 2017, Angewandte Chemie.

[21]  Michele Ceriotti,et al.  Nuclear Quantum Effects in H(+) and OH(-) Diffusion along Confined Water Wires. , 2016, The journal of physical chemistry letters.

[22]  S. Karashima,et al.  Resolving Nonadiabatic Dynamics of Hydrated Electrons Using Ultrafast Photoemission Anisotropy. , 2016, Physical review letters.

[23]  M. Gillan,et al.  Perspective: How good is DFT for water? , 2016, The Journal of chemical physics.

[24]  S. Adachi,et al.  Wavelength Dependence of UV Photoemission from Solvated Electrons in Bulk Water, Methanol, and Ethanol. , 2016, The journal of physical chemistry. A.

[25]  D. Bartels,et al.  A Simple ab Initio Model for the Hydrated Electron That Matches Experiment. , 2015, The journal of physical chemistry. A.

[26]  Mei Wang,et al.  Hydrated Electron Transfer to Nucleobases in Aqueous Solutions Revealed by Ab Initio Molecular Dynamics Simulations. , 2015, Chemphyschem : a European journal of chemical physics and physical chemistry.

[27]  W. Dong,et al.  Kinetics and mechanisms of reactions for hydrated electron with chlorinated benzenes in aqueous solution , 2015, Frontiers of Environmental Science & Engineering.

[28]  S. Boyd,et al.  Enhanced Photoreduction of Nitro-aromatic Compounds by Hydrated Electrons Derived from Indole on Natural Montmorillonite. , 2015, Environmental science & technology.

[29]  S. Mezyk,et al.  Radical-based destruction of nitramines in water: kinetics and efficiencies of hydroxyl radical and hydrated electron reactions. , 2012, The journal of physical chemistry. A.

[30]  Tian Lu,et al.  Multiwfn: A multifunctional wavefunction analyzer , 2012, J. Comput. Chem..

[31]  F. Uhlig,et al.  Structure, dynamics, and reactivity of hydrated electrons by ab initio molecular dynamics. , 2012, Accounts of chemical research.

[32]  C. Lin,et al.  Mechanism of carbon-halogen bond reductive cleavage in activated alkyl halide initiators relevant to living radical polymerization: theoretical and experimental study. , 2011, Journal of the American Chemical Society.

[33]  John M Herbert,et al.  A one-electron model for the aqueous electron that includes many-body electron-water polarization: Bulk equilibrium structure, vertical electron binding energy, and optical absorption spectrum. , 2010, The Journal of chemical physics.

[34]  O. Link,et al.  Binding energies, lifetimes and implications of bulk and interface solvated electrons in water. , 2010, Nature chemistry.

[35]  F. Neese,et al.  Efficient, approximate and parallel Hartree–Fock and hybrid DFT calculations. A ‘chain-of-spheres’ algorithm for the Hartree–Fock exchange , 2009 .

[36]  K. Sehested,et al.  Reactivity of H atoms and hydrated electrons with chlorobenzoic acids , 2008 .

[37]  A. Soper,et al.  Hydration of sodium, potassium, and chloride ions in solution and the concept of structure maker/breaker. , 2007, The journal of physical chemistry. B.

[38]  M. Parrinello,et al.  Canonical sampling through velocity rescaling. , 2007, The Journal of chemical physics.

[39]  I. Shkrob.  The structure of the hydrated electron. Part 1. Magnetic resonance of internally trapping water anions: a density functional theory study. , 2006, The journal of physical chemistry. A.

[40]  Margaret E. Johnson,et al.  Tetrahedral structure or chains for liquid water. , 2006, Proceedings of the National Academy of Sciences of the United States of America.

[41]  M. Beyer,et al.  Reactions of hydrated electrons (H2O)n− with formic acid , 2006 .

[42]  P. Calza,et al.  Reactivity of chloromethanes with photogenerated hydrated electrons , 2004 .

[43]  S. Verevkin,et al.  Thermodynamic properties of benzyl halides: enthalpies of formation, strain enthalpies, and carbon–halogen bond dissociation enthalpies , 2003 .

[44]  S. Blanksby,et al.  Bond dissociation energies of organic molecules. , 2003, Accounts of chemical research.

[45]  A. Laio,et al.  Escaping free-energy minima , 2002, Proceedings of the National Academy of Sciences of the United States of America.

[46]  M. Fedurco,et al.  Medium Effects on the Reductive Cleavage of the Carbon−Halogen Bond in Methyl and Methylene Halides , 2001 .

[47]  C. Pittman,et al.  Destruction of halogenated hydrocarbons with solvated electrons in the presence of water. , 2000, Chemosphere.

[48]  E. Marcos,et al.  Theoretical Study of the Microsolvation of the Bromide Anion in Water, Methanol, and Acetonitrile: Ion−Solvent vs Solvent−Solvent Interactions , 2000 .

[49]  V. Barone,et al.  Toward reliable density functional methods without adjustable parameters: The PBE0 model , 1999 .

[50]  Jacopo Tomasi,et al.  A new integral equation formalism for the polarizable continuum model: Theoretical background and applications to isotropic and anisotropic dielectrics , 1997 .

[51]  J. Savéant,et al.  Concerted and Stepwise Dissociative Electron Transfers. Oxidability of the Leaving Group and Strength of the Breaking Bond as Mechanism and Reactivity Governing Factors Illustrated by the Electrochemical Reduction of α-Substituted Acetophenones , 1997 .

[52]  F. Kopinke,et al.  Reductive destruction of halogenated hydrocarbons in liquids and solids with solvated electrons , 1996 .

[53]  K Schulten,et al.  VMD: visual molecular dynamics. , 1996, Journal of molecular graphics.

[54]  J. Mittal,et al.  Reactions of hydrated electron and alcohol radicals with halogenated aromatic compounds: A pulse radiolysis study , 1992 .

[55]  G. W. Robinson,et al.  Structure of the hydrated electron , 1987 .

[56]  A. Braun,et al.  Photoproduction of hydrated electrons from natural organic solutes in aquatic environments. , 1987, Environmental science & technology.

[57]  Peter J. Rossky,et al.  Quantum simulation study of the hydrated electron , 1987 .

[58]  P. Narayana,et al.  Electron spin echo envelope modulation of trapped radicals in disordered glassy systems: Application to the molecular structure around excess electrons in γ-irradiated 10M sodium hydroxide alkaline ice glass , 1975 .

[59]  K. Schmidt,et al.  Mobility of the Hydrated Electron , 1966, Science.

[60]  H. Pritchard,et al.  STRUCTURE OF THE METHYL RADICAL , 1958 .

[61]  K. Daasbjerg.  Estimation of bond dissociation Gibbs energies for carbon–halogen bonds in anion radicals of some aryl halides and substituted benzyl halides , 1994 .

[62]  M. Hilczer,et al.  Statistical model of the localized electron in dilute ionic solutions , 1991 .