-
Samir Nadim Tohme
https://nanohub.org/members/94375
-
[Illinois] Molecular and Multiscale Simulation Summer School
Series | 08 May 2013 | Contributor(s):: NanoBio Node
This Summer School will train students in molecular simulation and simulation at multiple time and length scales. Instruction will be provided on quantum Monte Carlo simulation, molecular dynamics, coarse-grained simulations, and multiscale simulations with opportunities for hands-on experience...
-
sachin kumar T P
https://nanohub.org/members/79347
-
[Illinois] Coarse-grained Simulation of Ion Channels
Online Presentations | 29 Dec 2012 | Contributor(s):: Umberto Ravaioli
This Summer School will train students in molecular simulation and simulation at multiple time and length scales. Instruction will be provided on quantum Monte Carlo simulation, molecular dynamics, coarse-grained simulations, and multiscale simulations with opportunities for hands-on experience...
-
Nicolas Torres
https://nanohub.org/members/68656
-
Christopher J O'Brien
https://nanohub.org/members/68452
-
Quantum-chemical Theory of Cumulenes - perspective molecular conductors for nanoelectronics
Papers | 07 Mar 2012 | Contributor(s):: Yuri A Kruglyak
The theory of pi-electronic structure is presented for molecules of organic cumulenes CnH4 which have two perpendicular subsystems of pi-AO. Elementary considerations from MO theoryshow stability of planar D2h conformations for cumulenes with an even number of carbon atoms andof turned D2d...
-
Allan Maple Oliveira
https://nanohub.org/members/57468
-
William Ernesto Abarca
Physics student at University of El Salvador, member of Prof. Dr. Carlos Rudamas Research Group focused in Optical Spectroscopy Applications. Working on theoretical calculations of molecules
https://nanohub.org/members/56040
-
Francesco Evangelista
https://nanohub.org/members/54944
-
Yuri A Kruglyak
Sep. 1998 - UpnowOdessa State Environmental UniversityProfessor, Department of Information TechnologyOdessa, UkraineSep, 1989 - Aug, 1998 (Retired)I.I.Mechnikov Odessa National UniversityProfessor,...
https://nanohub.org/members/54080
-
Takuya Maruizumi
https://nanohub.org/members/50479
-
Francisco Murphy
Studying biochemistry and molecular biology Want to do a master
https://nanohub.org/members/45284
-
Valence Shell Electron Pair Repulsion simulator
Tools | 06 Dec 2009 | Contributor(s):: Baudilio Tejerina
This tool calculates the optimal distribution of particles subject to a Coulombic potential on the surface of a sphere.
-
ABINIT: First-Time User Guide
Teaching Materials | 09 Jun 2009 | Contributor(s):: Benjamin P Haley
This first-time user guide provides an introduction to using ABINIT on nanoHUB. We include a very brief summary of Density Functional Theory along with a tour of the Rappture interface. We discuss the default simulation (what happens if you don't change any inputs, and just hit...
-
Optical and Thermodynamic properties of noble metal nanoparticles. Effect of chemical functionalization.
Teaching Materials | 04 May 2009 | Contributor(s):: Baudilio Tejerina, George C. Schatz
This laboratory is intended to introduce the student to the use of semiempirical electronic structure methods. In particular, the semiempirical methods will be applied to the study of metallic clusters and the interaction of the clusters with molecules such as pyridine. The reactivity of the...
-
Facio
Downloads | 25 May 2008 | Contributor(s):: Masahiko Suenaga
Facio is a 3D-graphics program for molecular modeling and visualization of quantum chemical calculations(GAMESS and Gaussian). It is a GUI for FMO (Fragment MO) calculation. Selected features include: (1) From a PDB file, create GAMESS/FMO input with 4 mouse clicks. (2) Manual fragmentation for...
-
Northwestern University Initiative for Teaching Nanoscience
Tools | 12 Aug 2008 | Contributor(s):: Baudilio Tejerina
This package allows users to study and analyze of molecular properties using various electronic structure methods.
-
Theoretical Electron Density Visualizer
Tools | 01 Jul 2008 | Contributor(s):: Baudilio Tejerina
TEDVis calculates and displays 3D maps of molecular ED and its derivatives from the wave function.
-
Kartik C Ghosh
https://nanohub.org/members/28894