Tags: quantum chemistry

All Categories (1-20 of 36)

  1. Rodrigo Castillo

    https://nanohub.org/members/124185

  2. 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.

    https://nanohub.org/resources/21699

  3. 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).

    https://nanohub.org/resources/21700

  4. 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.

    https://nanohub.org/resources/21701

  5. 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.

    https://nanohub.org/resources/21702

  6. Christopher Browne

    https://nanohub.org/members/95196

  7. sachin kumar T P

    https://nanohub.org/members/79347

  8. Christopher J O'Brien

    https://nanohub.org/members/68452

  9. 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...

    https://nanohub.org/resources/13408

  10. Allan Maple Oliveira

    https://nanohub.org/members/57468

  11. 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

  12. 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...

    https://nanohub.org/wiki/RetinalIsomerization

  13. 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...

    https://nanohub.org/wiki/QuantumChemistryforEngineers

  14. 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...

    https://nanohub.org/wiki/OpticalandthermodynamicpropertiesofgoldmetalnanoparticlesEffectofchemicalfunctionalization

  15. 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...

    https://nanohub.org/wiki/CarbonNanotubeFracture

  16. Francesco Evangelista

    https://nanohub.org/members/54944

  17. Yuri A Kruglyak

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

    https://nanohub.org/members/54080

  18. Francisco Murphy

    Studying biochemistry and molecular biology Want to do a master

    https://nanohub.org/members/45284

  19. 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...

    https://nanohub.org/wiki/NCNatNWTools

  20. Valence Shell Electron Pair Repulsion simulator

    09 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.

    https://nanohub.org/resources/vsepr