Advancing Computational Chemistry with Stochastic and Artificial Intelligence Approaches
Graph Chatbot
Chat with Graph Search
Ask any question about EPFL courses, lectures, exercises, research, news, etc. or try the example questions below.
DISCLAIMER: The Graph Chatbot is not programmed to provide explicit or categorical answers to your questions. Rather, it transforms your questions into API requests that are distributed across the various IT services officially administered by EPFL. Its purpose is solely to collect and recommend relevant references to content that you can explore to help you answer your questions.
Iridium adsorption on gamma-Al2O3 (001) surface has been studied using the ab initio calculation method and the electronic structures of the bare and the Ir adsorbed gamma-Al2O3 (001) surfaces have been analyzed. By modeling different adsorption sites, one ...
We present a detailed study of optical absorption spectra of finite-size structures, using a method based on time-dependent density-functional theory (TDDFT), which involves a self-consistent field for the propagation of the Kohn-Sham wavefunctions in real ...
We extend the recently developed converse NMR approach [Thonhauser et al., J. Chem. Phys. 131, 101101 (2009)] such that it can be used in conjunction with norm-conserving, nonlocal pseudopotentials. This extension permits the efficient ab initio calculatio ...
Recently, Hasserodt et al. proposed new HIV-1 drug candidates based on a weak N center dot center dot center dot CO interaction, designed to be a close transition state analog (Gautier et al. Bioorg. Med. Chem. 2006, 14, 3835-3847; Waibel et al. J. Bioorg. ...
Band offsets of the Ge/GeO2 interface are calculated through a hybrid density functional scheme. We first generate a model of disordered GeO2 through ab initio molecular dynamics to describe the oxide component. For addressing the interface, we then consid ...
The rates of intramolecular proton transfer are calculated on a full-dimensional reactive electronic potential energy surface that incorporates high-level ab initio calculations along the reaction path and by using classical transition state theory, path-i ...
Ab initio methods for the electronic structure of molecules have reached a satisfactory accuracy for calculations of static properties but remain too expensive for quantum dynamics calculations. We propose an efficient semiclassical method for evaluating t ...
We calculate the linear and nonlinear susceptibilities of periodic longitudinal chains of hydrogen dimers with different bond-length alternations using a diffusion quantum Monte Carlo approach. These quantities are derived from the changes in electronic po ...
We present ab initio molecular dynamics studies on liquid water using density functional theory in conjunction with either dispersion-corrected atom-centered potentials or empirical van der Waals corrections. Our results show that improving the description ...
The bond orientational correlation function (BCF) of a semiflexible ring polymer on a flat surface is studied theoretically. For a stiff chain, we give an exact analytic form of BCF with perturbation calculations. For a chain sufficiently longer than its p ...
