Molecular orbital - PDFSEARCH.IO - Document Search Engine

Molecular orbital
Results: 277

#	Item
21	Chapter 7 The Most Elementary Molecular Orbital Models Contain Symmetry, Nodal Pattern, and Approximate Energy Information I. The LCAO-MO Expansion and the Orbital-Level Schrödinger Equation In the simplest picture of c Add to Reading List Source URL: simons.hec.utah.edu Language: English - Date: 2008-08-05 11:03:14
22	AN INTRODUCTION TO GAMESS See: www.msg.chem.iastate.edu GAMESS Add to Reading List Source URL: www.msg.ameslab.gov Language: English - Date: 2015-03-03 15:53:44 Chemistry Computational chemistry GAMESS Post-HartreeFock methods Fragment molecular orbital Theoretical chemistry Quantum chemistry Ab initio quantum chemistry methods Coupled cluster PQS MOLCAS
23	Theory Papers Kitaura, K.; Sawai, T.; Asada, T.; Nakano, T.; Uebayasi, M. Chem. Phys. Lett. 1999, 312, 319. Kitaura, K.; Ikeo, E.; Asada, T.; Nakano, T.; Uebayasi, M. Chem. Phys. Lett. 1999, 313, 701. Nakano, T.; Kaminum Add to Reading List Source URL: www.msg.ameslab.gov Language: English - Date: 2013-11-12 12:31:43 Chemistry Computational chemistry Fragment molecular orbital Molecular biology Theoretical chemistry Crystal
24	AN INTRODUCTION TO QUANTUM CHEMISTRY Mark S. Gordon Iowa State University Add to Reading List Source URL: www.msg.ameslab.gov Language: English - Date: 2013-11-12 12:31:45 Chemistry Quantum chemistry BornOppenheimer approximation Molecular Hamiltonian Atomic orbital Extended Hckel method BornHuang approximation HartreeFock method
25	Section 2 Simple Molecular Orbital Theory In this section, the conceptual framework of molecular orbital theory is developed. Applications are presented and problems are given and solved within qualitative and semiempiri Add to Reading List Source URL: simons.hec.utah.edu Language: English - Date: 2008-08-05 11:03:14
26	THE JOURNAL OF CHEMICAL PHYSICS 130, 151102 !2009" ! Experimental evidence for the role of the !CO orbital in electron transfer to gas phase acetic acid CH3CO2H: Effects of molecular orientation Add to Reading List Source URL: python.rice.edu Language: English - Date: 2010-05-09 12:28:22
27	Published on WebAre 1,5-Disubstituted Semibullvalenes that Have C2v Equilibrium Geometries Necessarily Bishomoaromatic? Eric C. Brown,* Daven K. Henze, and Weston Thatcher Borden Contribution from the Depart Add to Reading List Source URL: adjoint.colorado.edu Language: English - Date: 2004-10-13 15:35:33 Computational chemistry Theoretical chemistry Molecular physics Multi-configurational self-consistent field MOLCAS Molecular orbital Electronic correlation Hybrid functional Bond-dissociation energy Chemistry Quantum chemistry Chemical bonding
28	PropOrb: A Frontier Molecular Orbital Interaction Proposer Chloé-Agathe Azencott, Matthew A. Kayala, and Pierre Baldi Institute for Genomics and Bioinformatics Bren School of Information and Computer Sciences Add to Reading List Source URL: cazencott.info Language: English - Date: 2014-12-14 10:16:07
29	Topics • General overview of the Fragment Molecular Orbital (FMO) method • Examples of the types of calculations you can do with FMO • Parallelization with GDDI Add to Reading List Source URL: www.msg.ameslab.gov Language: English - Date: 2013-11-12 12:31:41
30	MIT OpenCourseWare http://ocw.mit.eduPrinciples of Chemical Science Fall 2008 Add to Reading List Source URL: ocw.mit.edu Language: English - Date: 2015-05-25 05:26:01 Quantum chemistry Molecular physics Chemical properties Chemical bonding Electron configuration Atomic orbital Electron Energy level Ionization energy Chemistry Physics Atomic physics