Tags: quantum chemistry

All Categories (1-20 of 48)

  1. Quantum Information and Computation for Quantum Chemistry

    14 Aug 2019 | | Contributor(s):: Sabre Kais

    Recently, Purdue University received $1.5 million in National Science Foundation (NSF) funding to establish a research center to study quantum information science. The Center for Quantum Information and Computation for Chemistry will investigate information techniques used to gain novel...

  2. Spin-Helical Particles: an Enabling Platform for Quantum Matter and Quantum Technologies

    05 Jun 2019 | | Contributor(s):: Yong P. Chen

    Spin is one of the most fundamental quantum properties of particles. In this talk I will describe our experimental studies of “spin-helical” particles (analogous to neutrinos with spin locked to the momentum, but for electrons and atoms) as a powerful platform to realize novel...

  3. 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

  4. 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...

  5. jesus alexis Gonzalez

    https://nanohub.org/members/161639

  6. Sanghamitra Anand

    I'm 17, a senior high school-er, making use of Nanohub resources for extra interest and my project work associated with The Junior Academy class of 2016-17. Hope to learn a lot of new exciting...

    https://nanohub.org/members/158926

  7. Abhisek Kole

    https://nanohub.org/members/149754

  8. Abhisek kole

    https://nanohub.org/members/130541

  9. ab initio simulations with ORCA

    28 Jul 2015 | | Contributor(s):: nicolas onofrio, Alejandro Strachan

    ab initio and density functional theory calculations dedicated to molecular systems

  10. Rodrigo Castillo

    https://nanohub.org/members/124185

  11. Lecture 2: The Wigner Monte Carlo Method for Single-Body Quantum Systems

    15 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.

  12. Lecture 3: The Wigner Monte Carlo Method for Density Functional Theory

    15 Nov 2014 | | 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).

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

    15 Nov 2014 | | 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.

  14. Lecture 5: Systems of Identical Fermions in the Wigner Formulation of Quantum Mechanics

    15 Nov 2014 | | Contributor(s):: Jean Michel D Sellier

    In this lecture, Dr. Sellier discusses about systems of indistinguishable Fermions in the Wigner formulation of quantum mechanics.

  15. Christopher Browne

    https://nanohub.org/members/95196

  16. [Illinois] Molecular and Multiscale Simulation Summer School

    08 May 2013 | | Contributor(s):: NanoBio Node

    This Summer School will train students in molecular simulation and simulation at multiple time and length scales. Instruction will be provided on quantum Monte Carlo simulation, molecular dynamics, coarse-grained simulations, and multiscale simulations with opportunities for hands-on experience...

  17. sachin kumar T P

    https://nanohub.org/members/79347

  18. [Illinois] Coarse-grained Simulation of Ion Channels

    29 Dec 2012 | | Contributor(s):: Umberto Ravaioli

    This Summer School will train students in molecular simulation and simulation at multiple time and length scales. Instruction will be provided on quantum Monte Carlo simulation, molecular dynamics, coarse-grained simulations, and multiscale simulations with opportunities for hands-on experience...

  19. Christopher J O'Brien

    https://nanohub.org/members/68452

  20. 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...