☆ 4.5 Article

Empirically Optimized One-Electron Pseudopotential for the Hydrated Electron: A Proof-of-Concept Study

JOURNAL OF PHYSICAL CHEMISTRY B (2023)

相关参考文献

注意：仅列出部分参考文献，下载原文获取全部文献信息。

Article Chemistry, Physical

Birth of the Hydrated Electron via Charge-Transfer-to-Solvent Excitation of Aqueous Iodide

Kevin Carter-Fenk et al.

Summary: A new simulation method is used to directly study the generation of hydrated electrons from the charge-transfer-to-solvent state. The simulations reveal a two-step process involving ionization and solute reorganization leading to the equilibrated ground state of the solvated electron. This methodology has implications for photochemical electron transfer processes in solution, with potential application in photocatalysis and energy transfer.

JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2023)

添加到收藏夹

Article Chemistry, Physical

Distortion Correction of Low-Energy Photoelectron Spectra of Liquids Using Spectroscopic Data for Solvated Electrons

Yo-ichi Yamamoto et al.

Summary: Time-resolved photoelectron spectroscopy (TRPES) allows real-time observation of ultrafast electronic dynamics in solutions. It is possible to ionize solutes from all electronic states involved in the dynamics when extreme ultraviolet (EUV) probe pulses are used. However, EUV pulses also produce a strong ionization signal from a solvent that is typically much stronger than the solute signal.

JOURNAL OF PHYSICAL CHEMISTRY A (2023)

添加到收藏夹

Article Chemistry, Physical

Relation between the Hydrated Electron Solvation Structure and Its Partial Molar Volume

Pauf Neupane et al.

Summary: Using the Kirkwood-Buff approach, the partial molar volume is found to provide valuable insights into the structure of the hydrated electron. It not only indicates the size of the cavity, but also provides information about the solvation structure. This information is important for developing and evaluating models of the hydrated electron.

JOURNAL OF PHYSICAL CHEMISTRY B (2023)

添加到收藏夹

Article Chemistry, Multidisciplinary

Temperature Dependent Properties of the Aqueous Electron

Jinggang Lan et al.

Summary: Using mixed quantum-classical simulations and machine learning techniques, we accurately describe the temperature-dependent properties of the aqueous electron under various thermodynamic conditions. Our work reveals that the red shift of the absorption maximum, in the presence of cavity formation, is due to an increasing gyration radius with temperature, rather than global density variations as previously suggested.

ANGEWANDTE CHEMIE-INTERNATIONAL EDITION (2022)

添加到收藏夹

Article Chemistry, Physical

Understanding the Temperature Dependence and Finite Size Effects in Ab Initio MD Simulations of the Hydrated Electron

Sanghyun J. Park et al.

Summary: The hydrated electron is a paradigm solution-phase quantum system of interest to researchers, who study it using ab initio and mixed quantum/classical methods. Despite advances in computational power, simulations are still limited in system size and duration, leading to questions about convergence. Structural features are not extensively studied, but changes in water coordination and solvation structure have been observed with increasing temperature in simulations.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2022)

添加到收藏夹

Article Chemistry, Physical

Investigation of the Failure of Marcus Theory for Hydrated Electron Reactions

Pauf Neupane et al.

Summary: In this study, simulations were conducted to calculate the distribution of vertical detachment energy of the hydrated electron, in order to test the hypothesis that non-Gaussian behavior of hydrated electron structure fluctuations contributes to the failure of Marcus theory. The results suggest that non-Gaussian behavior may be a possible factor, but it is not sufficient to explain the failure of Marcus theory. Therefore, other explanations are needed.

JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2022)

添加到收藏夹

Article Chemistry, Physical

The influence of binary mixtures' structuring on the calculation of Kirkwood-Buff integrals: A molecular dynamics study

Tomislav Primorac et al.

Summary: Kirkwood-Buff integrals (KBIs) serve as a powerful tool linking atomic scale structuring accessed by simulations with thermodynamics, bridging the gap between microscopic and macroscopic quantities. This study presents simulation research on the concentration dependence of KBIs for various binary ethanol mixtures, demonstrating that the best approach to KBI calculation varies depending on the structural complexity of the simulated system.

JOURNAL OF MOLECULAR LIQUIDS (2021)

添加到收藏夹

Review Spectroscopy

Recent advances in understanding the role of solvated electrons at the plasma-liquid interface of solution-based gas discharges

Daniel T. Elg et al.

Summary: This paper summarizes the current state of plasma-liquid interactions involving solvated electrons, with a particular emphasis on the work by the authors' group, and highlights potential areas of future research to drive applications forward.

SPECTROCHIMICA ACTA PART B-ATOMIC SPECTROSCOPY (2021)

添加到收藏夹

Article Multidisciplinary Sciences

Simulating the ghost: quantum dynamics of the solvated electron

Jingang Lan et al.

Summary: The nature of the bulk hydrated electron has been a challenge for both experiment and theory. Here the authors use a machine-learning model trained on MP2 data to achieve an accurate determination of the structure, diffusion mechanisms, and vibrational spectroscopy of the solvated electron.

NATURE COMMUNICATIONS (2021)

添加到收藏夹

Article Chemistry, Physical

The Fluxional Nature of the Hydrated Electron: Energy and Entropy Contributions to Aqueous Electron Free Energies

William J. Glover et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2020)

添加到收藏夹

Article Chemistry, Physical

Pressure control using stochastic cell rescaling

Mattia Bernetti et al.

JOURNAL OF CHEMICAL PHYSICS (2020)

添加到收藏夹

Article Chemistry, Physical

Evaluating Simple Ab Initio Models of the Hydrated Electron: The Role of Dynamical Fluctuations

Sanghyun J. Park et al.

JOURNAL OF PHYSICAL CHEMISTRY B (2020)

添加到收藏夹

Article Chemistry, Multidisciplinary

Dynamics of the Bulk Hydrated Electron from Many-Body Wave-Function Theory

Jan Wilhelm et al.

ANGEWANDTE CHEMIE-INTERNATIONAL EDITION (2019)

添加到收藏夹

Article Thermodynamics

Kirkwood-Buff integrals from molecular simulation

Noura Dawass et al.

FLUID PHASE EQUILIBRIA (2019)

添加到收藏夹

Article Chemistry, Physical

Analytic gradient for the QM/MM-Ewald method using charges derived from the electrostatic potential: Theory, implementation, and application to ab initio molecular dynamics simulation of the aqueous electron

Zachary C. Holden et al.

JOURNAL OF CHEMICAL PHYSICS (2019)

添加到收藏夹

Article Chemistry, Physical

Partial Molar Volume of the Hydrated Electron

Ireneusz Janik et al.

JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2019)

添加到收藏夹

Article Multidisciplinary Sciences

Binding energy of solvated electrons and retrieval of true UV photoelectron spectra of liquids

Junichi Nishitani et al.

SCIENCE ADVANCES (2019)

添加到收藏夹

Article Chemistry, Physical

Structure of the aqueous electron

John M. Herbert

PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2019)

添加到收藏夹

Article Chemistry, Multidisciplinary

Picture of the wet electron: a localized transient state in liquid water

Michele Pizzochero et al.

CHEMICAL SCIENCE (2019)

添加到收藏夹

Article Physics, Fluids & Plasmas

Size and shape dependence of finite-volume Kirkwood-Buff integrals

Peter Kruger et al.

PHYSICAL REVIEW E (2018)

添加到收藏夹

Article Chemistry, Physical

Temperature dependence of the hydrated electron's excited-state relaxation. I. Simulation predictions of resonance Raman and pump-probe transient absorption spectra of cavity and non-cavity models

Chen-Chen Zho et al.

JOURNAL OF CHEMICAL PHYSICS (2017)

添加到收藏夹

Article Chemistry, Physical

Temperature dependence of the hydrated electron's excited-state relaxation. II. Elucidating the relaxation mechanism through ultrafast transient absorption and stimulated emission spectroscopy

Erik P. Farr et al.

JOURNAL OF CHEMICAL PHYSICS (2017)

添加到收藏夹

Article Chemistry, Physical

Electronic Levels of Excess Electrons in Liquid Water

Francesco Ambrosio et al.

JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2017)

添加到收藏夹

Article Multidisciplinary Sciences

Genuine binding energy of the hydrated electron

David Luckhaus et al.

SCIENCE ADVANCES (2017)

添加到收藏夹

Article Chemistry, Physical

On the applicability of one- and many-electron quantum chemistry models for hydrated electron clusters

Laszlo Turi

JOURNAL OF CHEMICAL PHYSICS (2016)

添加到收藏夹

Article Chemistry, Physical

Short-Range Electron Correlation Stabilizes Noncavity Solvation of the Hydrated Electron

William J. Glover et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2016)

添加到收藏夹

Article Chemistry, Physical

Time-Resolved Photoelectron Spectroscopy of the Hydrated Electron: Comparing Cavity and Noncavity Models to Experiment

Chen-Chen Zho et al.

JOURNAL OF PHYSICAL CHEMISTRY B (2016)

添加到收藏夹

Article Chemistry, Physical

Hydrated Electrons in Water Clusters: Inside or Outside, Cavity or Noncavity?

Laszlo Turi

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2015)

添加到收藏夹

Article Chemistry, Physical

To Be or Not to Be in a Cavity: The Hydrated Electron Dilemma

Jennifer R. Casey et al.

JOURNAL OF PHYSICAL CHEMISTRY B (2013)

添加到收藏夹

Article Multidisciplinary Sciences

Resonance Raman and temperature-dependent electronic absorption spectra of cavity and noncavity models of the hydrated electron

Jennifer R. Casey et al.

PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA (2013)

添加到收藏夹

Review Chemistry, Multidisciplinary

Theoretical Studies of Spectroscopy and Dynamics of Hydrated Electrons

Laszlo Turi et al.

CHEMICAL REVIEWS (2012)

添加到收藏夹

Article Chemistry, Physical

Unraveling the Complex Nature of the Hydrated Electron

Frank Uhlig et al.

JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2012)

添加到收藏夹

Article Chemistry, Physical

Chasing charge localization and chemical reactivity following photoionization in liquid water

Ondrej Marsalek et al.

JOURNAL OF CHEMICAL PHYSICS (2011)

添加到收藏夹

Article Chemistry, Physical

Structure of the Aqueous Electron: Assessment of One-Electron Pseudopotential Models in Comparison to Experimental Data and Time-Dependent Density Functional Theory

John M. Herbert et al.

JOURNAL OF PHYSICAL CHEMISTRY A (2011)

添加到收藏夹

Editorial Material Multidisciplinary Sciences

Comment on Does the Hydrated Electron Occupy a Cavity?

Laszlo Turi et al.

SCIENCE (2011)

添加到收藏夹

Article Chemistry, Physical

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

Leif D. Jacobson et al.

JOURNAL OF CHEMICAL PHYSICS (2010)

添加到收藏夹

Article Multidisciplinary Sciences

Does the Hydrated Electron Occupy a Cavity?

Ross E. Larsen et al.

SCIENCE (2010)

添加到收藏夹

Editorial Material Chemistry, Physical

Comment on An electron-water pseudopotential for condensed phase simulation [J. Chem. Phys. 86, 3462 (1987)]

Ross E. Larsen et al.

JOURNAL OF CHEMICAL PHYSICS (2009)

添加到收藏夹

Article Chemistry, Physical

The Kirkwood-Buff integrals for one-component liquids

Arieh Ben-Naim

JOURNAL OF CHEMICAL PHYSICS (2008)

添加到收藏夹

Article Chemistry, Physical

Solvated electron spectrum in supercooled water and ice

Yikui Du et al.

CHEMICAL PHYSICS LETTERS (2007)

添加到收藏夹

Article Chemistry, Physical

Canonical sampling through velocity rescaling

Giovanni Bussi et al.

JOURNAL OF CHEMICAL PHYSICS (2007)

添加到收藏夹

Article Chemistry, Physical

Flexible simple point-charge water model with improved liquid-state properties

YJ Wu et al.

JOURNAL OF CHEMICAL PHYSICS (2006)

添加到收藏夹

Article Chemistry, Physical

Pulse radiolysis of supercritical water. 3. Spectrum and thermodynamics of the hydrated electron

DM Bartels et al.

JOURNAL OF PHYSICAL CHEMISTRY A (2005)

添加到收藏夹

Review Chemistry, Multidisciplinary

Role of water in electron-initiated processes and radical chemistry: Issues and scientific advances

BC Garrett et al.

CHEMICAL REVIEWS (2005)

添加到收藏夹

Article Chemistry, Physical

Molecular simulation of a hydrated electron at different thermodynamic state points

C Nicolas et al.

JOURNAL OF CHEMICAL PHYSICS (2003)

添加到收藏夹

Article Biochemistry & Molecular Biology

Thermodynamic changes associated with the formation of the hydrated electron after photoionization of inorganic anions: a time-resolved photoacoustic study

CD Borsarelli et al.

PHOTOCHEMICAL & PHOTOBIOLOGICAL SCIENCES (2003)

添加到收藏夹

Article Chemistry, Physical

Analytical investigations of an electron-water molecule pseudopotential. II. Development of a new pair potential and molecular dynamics simulations

L Turi et al.

JOURNAL OF CHEMICAL PHYSICS (2002)

添加到收藏夹

Article Chemistry, Physical

A unified electron transfer model for the different precursors and excited states of the hydrated electron

TW Kee et al.

JOURNAL OF PHYSICAL CHEMISTRY A (2001)

添加到收藏夹

© Peeref 2019-2024. All rights reserved.