Showing results (31-40 of 54) with videos related to
Sort By:
Pageof 6
Journal of Chemical Theory and Computation|March 23, 2018
Influence of Solvent Representation on Nuclear Shielding Calculations of Protonation States of Small Biological MoleculesChristina C Roggatz, Mark Lorch, David M BenoitPhysical Chemistry Chemical Physics : PCCP|May 8, 2010
Bis(terpyridine)-based surface template structures on graphite: a force field and DFT studyDaniela Künzel, Thomas Markert, Axel Gross, et al.Peerj. Computer Science|August 15, 2024
Encoder-decoder convolutional neural network for simple CT segmentation of COVID-19 infected lungsKiri S Newson, David M Benoit, Andrew W BeavisJournal of Computational Chemistry|April 9, 2005
Zori 1.0: a parallel quantum Monte Carlo electronic structure packageAlán Aspuru-Guzik, Romelia Salomón-Ferrer, Brian Austin, et al.The Journal of Chemical Physics|April 22, 2019
H<sub>2</sub>, HD, and D<sub>2</sub> in the small cage of structure II clathrate hydrate: Vibrational frequency shifts from fully coupled quantum six-dimensional calculations of the vibration-translation-rotation eigenstatesDavid Lauvergnat, Peter Felker, Yohann Scribano, et al.Physical Chemistry Chemical Physics : PCCP|May 17, 2014
Carbon dioxide interaction with isolated imidazole or attached on gold clusters and surface: competition between σ H-bond and π stacking interactionMuthuramalingam Prakash, Kévin Mathivon, David M Benoit, et al.Journal of Chemical Theory and Computation|May 18, 2022
Smolyak Algorithm Adapted to a System-Bath Separation: Application to an Encapsulated Molecule with Large-Amplitude MotionsAhai Chen, David M Benoit, Yohann Scribano, et al.Global Change Biology|June 30, 2016
Ocean acidification affects marine chemical communication by changing structure and function of peptide signalling moleculesChristina C Roggatz, Mark Lorch, Jörg D Hardege, et al.Journal of Chemical Ecology|May 20, 2021
Ocean Acidification Amplifies the Olfactory Response to 2-Phenylethylamine: Altered Cue Reception as a Mechanistic Pathway?Paula Schirrmacher, Christina C Roggatz, David M Benoit, et al.The Journal of Chemical Physics|October 3, 2019
Intramolecular stretching vibrational states and frequency shifts of (H<sub>2</sub>)<sub>2</sub> confined inside the large cage of clathrate hydrate from an eight-dimensional quantum treatment using small basis setsPeter M Felker, David Lauvergnat, Yohann Scribano, et al.Pageof 6