Showing results (121-130 of 160) with videos related to
Sort By:
Pageof 16
The Journal of Physical Chemistry. B|February 11, 2020
Analysis of Vibrational Circular Dichroism Spectra of Peptides: A Generalized Coupled Oscillator Approach of a Small Peptide Model Using VCDtoolsMark A J Koenis, Lucas Visscher, Wybren J Buma, et al.Physical Chemistry Chemical Physics : PCCP|July 22, 2014
A comparison between QM/MM and QM/QM based fitting of condensed-phase atomic polarizabilitiesC Ruben Vosmeer, Karin Kiewisch, Karlijn Keijzer, et al.The Journal of Physical Chemistry. A|October 31, 2023
A Resolution of Identity Technique to Speed up TDDFT with Hybrid Functionals: Implementation and Application to the Magic Cluster Series Au8(SC6H5)4 (n = 3-6)Pierpaolo D'Antoni, Marco Medves, Daniele Toffoli, et al.Physical Chemistry Chemical Physics : PCCP|August 9, 2013
Towards systematically improvable models for actinides in condensed phase: the electronic spectrum of uranyl in Cs2UO2Cl4 as a test caseAndré Severo Pereira Gomes, Christoph R Jacob, Florent Réal, et al.The Journal of Chemical Physics|May 7, 2026
Ab initio triplet-triplet annihilation rates for phosphorescent OLED emittersClint van Hoesel, Chima S Chibueze, Lucas Visscher, et al.Journal of Chemical Information and Modeling|July 2, 2019
QMflows: A Tool Kit for Interoperable Parallel Workflows in Quantum ChemistryFelipe Zapata, Lars Ridder, Johan Hidding, et al.Physical Chemistry Chemical Physics : PCCP|July 6, 2017
Coulomb couplings in solubilised light harvesting complex II (LHCII): challenging the ideal dipole approximation from TDDFT calculationsP López-Tarifa, Nicoletta Liguori, Naudin van den Heuvel, et al.The Journal of Chemical Physics|October 2, 2007
A Fock space coupled cluster study on the electronic structure of the UO(2), UO(2) (+), U(4+), and U(5+) speciesIvan Infante, Ephraim Eliav, Marius J Vilkas, et al.The Journal of Chemical Physics|September 3, 2015
The ground-state potential energy curve of the radium dimer from relativistic coupled cluster calculationsTiago Quevedo Teodoro, Roberto Luiz Andrade Haiduke, Umakanth Dammalapati, et al.Journal of Chemical Theory and Computation|November 18, 2015
Efficient calculation of electronic absorption spectra by means of intensity-selected time-dependent density functional tight bindingRobert Rüger, Erik van Lenthe, You Lu, et al.Pageof 16