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time dependent density functional theory

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5 results in Keywords: time dependent density functional theory

Biological and Medicinal Chemistry

A New Interpretation of the Structure and Solvent Dependence of the Far UV Circular Dichroism Spectrum of Short Oligopeptides

Anshuman Kumar, Reinhard Schweitzer-Stenner, Bryan Wong

Version 1 posted 24 April 2019

384

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Physical Chemistry

Water-Mediated Electronic Structure of Oligopeptides Probed by Their UV Circular Dichroism, Absorption Spectra, and Time-Dependent DFT Calculations

Anshuman Kumar, Siobhan E. Toal, David DiGuiseppi, Reinhard Schweitzer-Stenner, Bryan Wong

Version 2 posted 10 March 2020

593

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Theoretical and Computational Chemistry

NIC-CAGE: An Open-Source Software Package for Predicting Optimal Control Fields in Photo-Excited Chemical Systems

Akber Raza, Chengkuan Hong, Xian Wang, Anshuman Kumar, Christian Shelton, Bryan Wong

Version 3 posted 15 July 2020

978

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Theoretical and Computational Chemistry

A Multiscale Strategy for Predicting Radiation Chemistry in Polymers

Matthew Kroonblawd, Anthony Yoshimura, Nir Goldman, Amitesh Maiti, James Lewicki, Andrew Saab

Version 1 posted 06 June 2022

215

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Physical Chemistry

Evidence for water antibonding orbital mixing in the hydrated electron from its oxygen 1s X-ray absorption spectrum

Xingpin Li, Xiangyu Jia, Amiel Paz, Yuquan Cao, William Glover

Version 2 posted 11 October 2022

314

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