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Allan Maple Oliveira
http://nanohub.org/members/57468
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Francesco Evangelista
http://nanohub.org/members/54944
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Quantum Information and Quantum Computation
09 May 2011 | Online Presentations | Contributor(s): Sabre Kais
In this seminar, Professor Kais will discuss his group's recent efforts in developing quantum algorithms for examining complex many body problems that can be solved efficiently using an ideal quantum …
http://nanohub.org/resources/10968
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Yuri A Kruglyak
Sep, 1998 - up now Department of Information Technology, Odessa State Environmental University Professor Odessa, Ukraine Sep, 1989 - Aug, 1998 I.I.Mechnikov Odessa State University Professor, …
http://nanohub.org/members/54080
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Carbon Nanotube Fracture
Due to their mechanical properties, carbon nanotubes (CNTs) hold promise as nanoreinforcements in a variety of composites. As a result, numerous theoretical and experimental studies have been …
http://nanohub.org/topics/CarbonNanotubeFracture
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Optical and thermodynamic properties of gold metal nanoparticles. Effect of chemical functionalization.
Objective This laboratory is intended to introduce the student to the use of semiempirical electronic structure methods. In particular, the semiempirical methods will be applied to the study of …
http://nanohub.org/topics/OpticalandthermodynamicpropertiesofgoldmetalnanoparticlesEffectofchemicalfunctionalization
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Retinal Isomerization
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 is bonded to the protein …
http://nanohub.org/topics/RetinalIsomerization
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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 modeling …
http://nanohub.org/topics/QuantumChemistryforEngineers
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Francisco Murphy
Studying biochemistry and molecular biology Want to do a master
http://nanohub.org/members/45284
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Valence Shell Electron Pair Repulsion simulator
06 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.
http://nanohub.org/resources/7959
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Introduction to Quantum Chemistry and Molecular Modeling.
This course is intended to introduce the students to concepts of theoretical chemistry and molecular modeling. A practical approach will be used guiding the student from the fundamental theoretical …
http://nanohub.org/topics/IntroductiontoQuantumChemistryandmolecularmodeling
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ABINIT: First-Time User Guide
09 Jun 2009 | Teaching Materials | Contributor(s): Benjamin P Haley
This first-time user guide provides an introduction to using ABINIT on nanoHUB. We include a very brief summary of Density Functional Theory along with a tour of the Rappture interface. We discuss …
http://nanohub.org/resources/6874
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Optical and Thermodynamic properties of noble metal nanoparticles. Effect of chemical functionalization.
04 May 2009 | Teaching Materials | Contributor(s): Baudilio Tejerina, George C. Schatz
This laboratory is intended to introduce the student to the use of semiempirical electronic structure methods. In particular, the semiempirical methods will be applied to the study of metallic …
http://nanohub.org/resources/6741
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NCN at Northwestern Tools
nanoHUB.org is designed in the spirit of research and educational support through online simulation. Everyone in the community is encouraged to contribute tools and seminars to the Nanoscience and …
http://nanohub.org/topics/NCNatNWTools
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Facio
25 May 2008 | Downloads | Contributor(s): Masahiko Suenaga
Facio is a 3D-graphics program for molecular modeling and visualization of quantum chemical calculations(GAMESS and Gaussian). It is a GUI for FMO (Fragment MO) calculation. Selected features …
http://nanohub.org/resources/4628
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Northwestern University Initiative for Teaching Nanoscience
12 Aug 2008 | Tools | Contributor(s): Baudilio Tejerina
This package allows users to study and analyze of molecular properties using various electronic structure methods.
http://nanohub.org/resources/5223
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Theoretical Electron Density Visualizer
01 Jul 2008 | Tools | Contributor(s): Baudilio Tejerina
TEDVis calculates and displays 3D maps of molecular ED and its derivatives from the wave function.
http://nanohub.org/resources/4837
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UV/Vis Spectra simulator
04 Mar 2008 | Tools | Contributor(s): Baudilio Tejerina
This tool computes molecular electronic spectra.
http://nanohub.org/resources/4130
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Calculating Resonances Using a Complex Absorbing Potential
13 Mar 2008 | Online Presentations | Contributor(s): Robin Santra
The Siegert (or Gamow) wave function associated with a resonance state is exponentially divergent at large distances from the scattering target. A complex absorbing potential (CAP) provides a …
http://nanohub.org/resources/4143
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CNDO/INDO
09 Oct 2007 | Tools | Contributor(s): Baudilio Tejerina, Jeff Reimers
Semi-empirical Molecular Orbital calculations.
http://nanohub.org/resources/3352