Tags: quantum chemistry

All Categories (1-20 of 41)

  1. 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 non-covalent interactions. The absence of fitted...

    http://nanohub.org/resources/26883

  2. Lili Arreguin

    http://nanohub.org/members/171374

  3. jesus alexis Gonzalez

    http://nanohub.org/members/161639

  4. Sanghamitra Anand

    http://nanohub.org/members/158926

  5. Abhisek Kole

    http://nanohub.org/members/149754

  6. Rodrigo Castillo

    http://nanohub.org/members/124185

  7. 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

  8. 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

  9. 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

  10. 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

  11. Christopher Browne

    http://nanohub.org/members/95196

  12. sachin kumar T P

    http://nanohub.org/members/79347

  13. Christopher J O'Brien

    http://nanohub.org/members/68452

  14. 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

  15. Allan Maple Oliveira

    http://nanohub.org/members/57468

  16. 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

  17. 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

  18. 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

  19. 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

  20. 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