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natural transition orbitals

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3 results in Keywords: natural transition orbitals

Physical Chemistry

Spin-Forbidden Channels in Reactions of Unsaturated Hydrocarbons with O(3P)

Pavel Pokhilko, Robin Shannon, David Glowacki, Hai Wang, Anna I. Krylov

Version 1 posted 22 October 2018

553

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Theoretical and Computational Chemistry

Two- and one-photon absorption spectra of aqueous thiocyanate anion highlight the role of symmetry in condensed phase

Ronit Sarangi, Kaushik Nanda, Anna I. Krylov

Version 1 posted 27 September 2023

147

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Theoretical and Computational Chemistry

A Simple Molecular Orbital Picture of RIXS Distilled from Many-Body Damped Response Theory

Kaushik Nanda, Anna I. Krylov

Version 1 posted 10 April 2020

329

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