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Documents atomic mass evaluation - Tables, graphs and references

Nuclear Physics A 729 (2003) 337–676 www.elsevier.com/locate/npe The AME2003 atomic mass evaluation ∗ (II). Tables, graphs and references G. Audia,§, A.H. Wapstrab and…

Science The Materials Project: overview and infrastructure

The Materials Project Overview and infrastructure Anubhav  Jain,  Berkeley  LAB   MAVRL  Workshop,  Nov  2014   ①  Introduction to the Materials Project ② …

Documents Rare events: classical and quantum

Rare events: classical and quantum Croucher ASI, Hong Kong, Dec. 9 2005 Roberto Car, Princeton University Reaction Pathways FPMD simulations are currently limited to time…

Documents CMx Charges for SCC-DFTB and Some GaN Vignettes Christopher J. Cramer University of Minnesota.

CMx Charges for SCC-DFTB and Some GaN Vignettes Christopher J. Cramer University of Minnesota DFTB Energy Functional SCC-DFTB Energy Functional Class II Partial Charges (Population…

Documents Isomerization from Silacyclopentadienyl Complexes to Rhodasilabenzenes , Possible or Not?

Isomerization from Silacyclopentadienyl Complexes to Rhodasilabenzenes, Possible or Not? Isomerization from Silacyclopentadienyl Complexes to Rhodasilabenzenes, Possible…

Documents CM x Charges for SCC-DFTB and Some GaN Vignettes

CMx Charges for SCC-DFTB and Some GaN Vignettes Christopher J. Cramer University of Minnesota DFTB Energy Functional SCC-DFTB Energy Functional Class II Partial Charges (Population…

Documents Ab Initio and Semiempirical Methods

Ab initio and Semiempirical Methods Energies of Molecules The total energy in an Molecular Orbital calculation is the net result of electronic kinetic energies and the interactions…