Support

Support Options

Submit a Support Ticket

 

Tags: quantum chemistry

All Categories (1-20 of 56)

  1. Lecture 2: The Wigner Monte Carlo Method for Single-Body 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 single-body quantum systems.

    http://nanohub.org/resources/21699

  2. 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

  3. Lecture 4: The ab-initio Wigner Monte Carlo Method

    18 Nov 2014 | Online Presentations | Contributor(s): Jean Michel D Sellier

    In this lecture, Dr. Sellier discusses the ab-initio Wigner Monte Carlo method for the simulation of strongly correlated systems.

    http://nanohub.org/resources/21701

  4. 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

  5. Christopher Browne

    http://nanohub.org/members/95196

  6. sachin kumar T P

    http://nanohub.org/members/79347

  7. Christopher J O'Brien

    http://nanohub.org/members/68452

  8. Quantum-chemical Theory of Cumulenes - perspective molecular conductors for nanoelectronics

    07 Mar 2012 | Papers | 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 theory show...

    http://nanohub.org/resources/13408

  9. Allan Maple Oliveira

    http://nanohub.org/members/57468

  10. 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

  11. 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

  12. 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

  13. 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

  14. 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

  15. Francesco Evangelista

    http://nanohub.org/members/54944

  16. Yuri A Kruglyak

    Sep. 1998 - UpnowOdessa State Environmental UniversityProfessor, Department of Information TechnologyOdessa, UkraineSep, 1989 - Aug, 1998 (Retired)I.I.Mechnikov Odessa National...

    http://nanohub.org/members/54080

  17. Francisco Murphy

    Studying biochemistry and molecular biology Want to do a master

    http://nanohub.org/members/45284

  18. NCN at Northwestern Tools

    NCN@Northwestern Tool Support We have identified a list of tools for which we commit the following level of service: monitor support tickets, questions, and wishlists and provide a...

    http://nanohub.org/wiki/NCNatNWTools

  19. Valence Shell Electron Pair Repulsion simulator

    06 Dec 2009 | Tools | Contributor(s): Baudilio Tejerina

    This tool calculates the optimal distribution of particles subject to a Coulombic potential on the surface of a sphere.

    http://nanohub.org/resources/vsepr

  20. ABINIT: First-Time User Guide

    09 Jun 2009 | Teaching Materials | 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...

    http://nanohub.org/resources/6874

nanoHUB.org, a resource for nanoscience and nanotechnology, is supported by the National Science Foundation and other funding agencies. Any opinions, findings, and conclusions or recommendations expressed in this material are those of the author(s) and do not necessarily reflect the views of the National Science Foundation.