Showing results (1-10 of 161) with videos related to

Sort By:
Pageof 17
The Journal of Physical Chemistry Letters|June 8, 2022
Detection and Correction of Delocalization Errors for Electron and Hole Polarons Using Density-Corrected DFTBhaskar Rana, Marc P Coons, John M Herbert
Annual Review of Physical Chemistry|April 5, 2017
The Hydrated ElectronJohn M Herbert, Marc P Coons
The Journal of Chemical Physics|June 17, 2018
Quantum chemistry in arbitrary dielectric environments: Theory and implementation of nonequilibrium Poisson boundary conditions and application to compute vertical ionization energies at the air/water interfaceMarc P Coons, John M Herbert
The Journal of Physical Chemistry Letters|August 18, 2021
Hidden Hemibonding in the Aqueous Hydroxyl RadicalBhaskar Rana, John M Herbert
Physical Chemistry Chemical Physics : PCCP|November 27, 2020
Role of hemibonding in the structure and ultraviolet spectroscopy of the aqueous hydroxyl radicalBhaskar Rana, John M Herbert
Journal of the American Chemical Society|August 10, 2016
The Hydrated Electron at the Surface of Neat Liquid Water Appears To Be Indistinguishable from the Bulk SpeciesMarc P Coons, Zhi-Qiang You, John M Herbert
The Journal of Physical Chemistry. B|August 24, 2019
Ab Initio Investigation of the Resonance Raman Spectrum of the Hydrated ElectronSaswata Dasgupta, Bhaskar Rana, John M Herbert
The Journal of Physical Chemistry. A|March 1, 2014
Optical spectroscopy of the bulk and interfacial hydrated electron from ab initio calculationsFrank Uhlig, John M Herbert, Marc P Coons, et al.
The Journal of Chemical Physics|April 15, 2019
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 electronZachary C Holden, Bhaskar Rana, John M Herbert
The Journal of Physical Chemistry Letters|June 29, 2019
Variational Formulation of the Generalized Many-Body Expansion with Self-Consistent Charge Embedding: Simple and Correct Analytic Energy Gradient for Fragment-Based ab Initio Molecular DynamicsJie Liu, Bhaskar Rana, Kuan-Yu Liu, et al.
Pageof 17