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Nature Communications|September 12, 2020
Designing and understanding light-harvesting devices with machine learningFlorian Häse, Loïc M Roch, Pascal Friederich, et al.Journal of Chemical Information and Modeling|February 16, 2022
Updated Calibrated Model for the Prediction of Molecular Frontier Orbital Energies and Its Application to Boron SubphthalocyaninesDevon P Holst, Pascal Friederich, Alán Aspuru-Guzik, et al.Angewandte Chemie (International Ed. in English)|May 19, 2025
Mitigating Molecular Aggregation in Drug Discovery With Predictive Insights From Explainable AIHunter Sturm, Jonas Teufel, Kaitlin A Isfeld, et al.Journal of Chemical Theory and Computation|January 16, 2023
A Mori-Zwanzig Dissipative Particle Dynamics Approach for Anisotropic Coarse Grained Molecular DynamicsKa Chun Chan, Zhen Li, Wolfgang WenzelProteins|May 8, 2009
Template-free protein structure prediction and quality assessment with an all-atom free-energy modelSrinivasa Murthy Gopal, Konstantin Klenin, Wolfgang WenzelChemical Communications (Cambridge, England)|March 6, 2015
Modelling of reversible single chain polymer self-assembly: from the polymer towards the protein limitDenis Danilov, Christopher Barner-Kowollik, Wolfgang WenzelDigital Discovery|January 24, 2025
Predicting hydrogen atom transfer energy barriers using Gaussian process regressionEvgeni Ulanov, Ghulam A Qadir, Kai Riedmiller, et al.Physical Chemistry Chemical Physics : PCCP|May 1, 2020
Disorder-driven doping activation in organic semiconductorsArtem Fediai, Anne Emering, Franz Symalla, et al.ACS Nano|February 11, 2016
Mechanisms of Nanoglass UltrastabilityDenis Danilov, Horst Hahn, Herbert Gleiter, et al.Proteins|April 13, 2007
Accuracy of binding mode prediction with a cascadic stochastic tunneling methodBernhard Fischer, Serena Basili, Holger Merlitz, et al.Pageof 21