Publication

Variational Particle Number Approach for Rational Compound Design

Ursula Röthlisberger, Anatole von Lilienfeld
2005
Journal Articles

Abstract

Within d. functional theory, a variational particle no. approach for rational compd. design (RCD) is presented. An expression for RCD is obtained in terms of minimization of a suitably defined energy penalty functional whose gradients are the nuclear and the electronic chem. potential. Using combined quantum and mol. mechanics, a nonpeptidic anticancer drug candidate is designed. [on SciFinder (R)]

Official source

https://infoscience.epfl.ch/entities/publication/b04b04ec-27eb-4f1c-ad9b-4a50a5ea5786

About this result

This page is automatically generated and may contain information that is not correct, complete, up-to-date, or relevant to your search query. The same applies to every other page on this website. Please make sure to verify the information with EPFL's official sources.

Graph Chat

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.

Variational Particle Number Approach for Rational Compound Design

Chat with Graph Search

Landau–Zener without a qubit: multiphoton sidebands interaction and signatures of dissipative quantum chaos

On-chip Germanium nanowires for hole spin qubits

Quantum Error Correction and Simulation in Open Bosonic Systems