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Forces That Govern Life: On the Way to Understanding Intermolecular Interactions
20 Jul 2017 | | 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 parameters and a natural partitioning of the interaction energy into Coulomb, polarization, dispersion, and...
jesus alexis Gonzalez
Lecture 2: The Wigner Monte Carlo Method for Single-Body Quantum Systems
18 Nov 2014 | | Contributor(s):: Jean Michel D Sellier
In this lecture, Dr. Sellier discusses the Wigner Monte Carlo method applied to single-body quantum systems.
Lecture 3: The Wigner Monte Carlo Method for Density Functional Theory
In this lecture, Dr. Sellier discusses the Wigner Monte Carlo method in the framework of density functional theory (DFT).
Lecture 4: The ab-initio Wigner Monte Carlo Method
In this lecture, Dr. Sellier discusses the ab-initio Wigner Monte Carlo method for the simulation of strongly correlated systems.
Lecture 5: Systems of Identical Fermions in the Wigner Formulation of Quantum Mechanics
In this lecture, Dr. Sellier discusses about systems of indistinguishable Fermions in the Wigner formulation of quantum mechanics.
sachin kumar T P
Christopher J O'Brien
Quantum-chemical Theory of Cumulenes - perspective molecular conductors for nanoelectronics
07 Mar 2012 | | 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 theoryshow stability of planar D2h conformations for cumulenes with an even number of carbon atoms andof turned D2d...
Allan Maple Oliveira
William Ernesto Abarca
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 (which...
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...
Optical and thermodynamic properties of gold metal nanoparticles. Effect of chemical functionalization.
PDF document: AuNanoParticles.pdf
This laboratory is intended to introduce the student to the use of semiempirical electronic structure methods. In particular, the semiempirical...