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The Journal of Physical Chemistry Letters|August 31, 2021
Minimizing the Time-Dependent Density Functional Error in Ehrenfest DynamicsLionel Lacombe, Neepa T MaitraFaraday Discussions|September 14, 2020
Developing new and understanding old approximations in TDDFTLionel Lacombe, Neepa T MaitraThe Journal of Chemical Physics|October 1, 2024
Exciting DeePMD: Learning excited-state energies, forces, and non-adiabatic couplingsLucien Dupuy, Neepa T MaitraPhysical Review Letters|June 6, 2020
Embedding via the Exact Factorization ApproachLionel Lacombe, Neepa T MaitraJournal of Chemical Theory and Computation|October 10, 2025
Excited-State Densities from Time-Dependent Density Functional Response TheoryAnna Baranova, Neepa T MaitraThe Journal of Chemical Physics|December 1, 2023
Oscillator strengths and excited-state couplings for double excitations in time-dependent density functional theoryDavood B Dar, Neepa T MaitraThe Journal of Chemical Physics|April 25, 2023
Energy-conserving coupled trajectory mixed quantum-classical dynamicsEvaristo Villaseco Arribas, Neepa T MaitraThe Journal of Physical Chemistry Letters|January 10, 2025
Capturing the Elusive Curve-Crossing in Low-Lying States of Butadiene with Dressed TDDFTDavood B Dar, Neepa T MaitraPhysical Chemistry Chemical Physics : PCCP|March 20, 2014
Challenging adiabatic time-dependent density functional theory with a Hubbard dimer: the case of time-resolved long-range charge transferJohanna I Fuks, Neepa T MaitraPhysical Chemistry Chemical Physics : PCCP|May 29, 2009
Autoionizing resonances in time-dependent density functional theoryAugust J Krueger, Neepa T MaitraPageof 7