
Forces That Govern Life: On the Way to Understanding Intermolecular Interactions
20 Jul 2017  Online Presentations  Contributor(s): Lyudmila V. Slipchenko
This talk will overview our recent work on the Effective Fragment Potential (EFP) method. EFP is a model potential designed for describing noncovalent interactions. The absence of fitted...
http://nanohub.org/resources/26883

Lili Arreguin
http://nanohub.org/members/171374

jesus alexis Gonzalez
http://nanohub.org/members/161639

Sanghamitra Anand
http://nanohub.org/members/158926

Abhisek Kole
http://nanohub.org/members/149754

Rodrigo Castillo
http://nanohub.org/members/124185

Lecture 2: The Wigner Monte Carlo Method for SingleBody Quantum Systems
18 Nov 2014  Online Presentations  Contributor(s): Jean Michel D Sellier
In this lecture, Dr. Sellier discusses the Wigner Monte Carlo method applied to singlebody quantum systems.
http://nanohub.org/resources/21699

Lecture 3: The Wigner Monte Carlo Method for Density Functional Theory
18 Nov 2014  Online Presentations  Contributor(s): Jean Michel D Sellier
In this lecture, Dr. Sellier discusses the Wigner Monte Carlo method in the framework of density functional theory (DFT).
http://nanohub.org/resources/21700

Lecture 4: The abinitio Wigner Monte Carlo Method
18 Nov 2014  Online Presentations  Contributor(s): Jean Michel D Sellier
In this lecture, Dr. Sellier discusses the abinitio Wigner Monte Carlo method for the simulation of strongly correlated systems.
http://nanohub.org/resources/21701

Lecture 5: Systems of Identical Fermions in the Wigner Formulation of Quantum Mechanics
18 Nov 2014  Online Presentations  Contributor(s): Jean Michel D Sellier
In this lecture, Dr. Sellier discusses about systems of indistinguishable Fermions in the Wigner formulation of quantum mechanics.
http://nanohub.org/resources/21702

Christopher Browne
http://nanohub.org/members/95196

sachin kumar T P
http://nanohub.org/members/79347

Christopher J O'Brien
http://nanohub.org/members/68452

Quantumchemical Theory of Cumulenes  perspective molecular conductors for nanoelectronics
07 Mar 2012  Papers  Contributor(s): Yuri A Kruglyak
The theory of pielectronic structure is presented for molecules of organic cumulenes CnH4 which have two perpendicular subsystems of piAO. Elementary considerations from MO theory
show...
http://nanohub.org/resources/13408

Allan Maple Oliveira
http://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
http://nanohub.org/members/56040

Retinal Isomerization
PDF document: retinal.pdf
Isomerization reactions are very important in vision, as well as in many other chemical processes. When light is adsorbed, the double bond at carbon 11 in retinal...
http://nanohub.org/wiki/RetinalIsomerization

Quantum Chemistry for Engineers: Nanohub Nanoscience Projects
Electronic structure calculations play a major role in science and engineering, providing valuable information about molecular structure, thermodynamic and spectroscopic properties, and for...
http://nanohub.org/wiki/QuantumChemistryforEngineers

Optical and thermodynamic properties of gold metal nanoparticles. Effect of chemical functionalization.
PDF document: AuNanoParticles.pdf
Objective
This laboratory is intended to introduce the student to the use of semiempirical electronic structure methods. In particular, the semiempirical...
http://nanohub.org/wiki/OpticalandthermodynamicpropertiesofgoldmetalnanoparticlesEffectofchemicalfunctionalization

Carbon Nanotube Fracture
PDF document: nanotubes.pdf
Due to their mechanical properties, carbon nanotubes (CNTs) hold promise as nanoreinforcements in a variety of composites. As a result, numerous theoretical and...
http://nanohub.org/wiki/CarbonNanotubeFracture