Tags: quantum chemistry

All Categories (1-20 of 40)

  1. Lili Arreguin

    http://nanohub.org/members/171374

  2. jesus alexis Gonzalez

    http://nanohub.org/members/161639

  3. Sanghamitra Anand

    http://nanohub.org/members/158926

  4. Abhisek Kole

    http://nanohub.org/members/149754

  5. Rodrigo Castillo

    http://nanohub.org/members/124185

  6. 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

  7. 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

  8. 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

  9. 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

  10. Christopher Browne

    http://nanohub.org/members/95196

  11. sachin kumar T P

    http://nanohub.org/members/79347

  12. Christopher J O'Brien

    http://nanohub.org/members/68452

  13. 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

  14. Allan Maple Oliveira

    http://nanohub.org/members/57468

  15. 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

  16. 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

  17. 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

  18. 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

  19. 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

  20. Francesco Evangelista

    http://nanohub.org/members/54944