'Dft calculations' presentation slideshows

The proton-neutron interaction and the emergence of collectivity in atomic nuclei

The proton-neutron interaction and the emergence of collectivity in atomic nuclei. R. F. Casten Yale University BNL Colloquium, April 15, 2014. The field of play: Trying to understand how the structure of the nucleus evolves with N and Z, and its drivers.

833 views • 55 slides

start

563 views • 34 slides

Isoelectronic BN Substitution for C 2 in Phosphine Ligands

Isoelectronic BN Substitution for C 2 in Phosphine Ligands. Triphenylphosphine. DuPhos. Dppe. Jonathan Bailey. Why study P-B ligands?. ?. P-O. P-C. P-B. P-N. P-F. electronegativity. Pringle Angew . Chem. Int. Ed. 2012 , 51. Phosphinoboranes vs. boryl phosphines.

411 views • 15 slides

P hotoswitching of Nitroprussides V . Rusanov

221 views • 11 slides

Computational Chemistry in a Paper

Computational Chemistry in a Paper. Things to look at: Method: For inorganics, generally will use DFT except for extended solids

123 views • 2 slides

Assessment of density functional theory methods for the Ti-O- Cl species

Assessment of density functional theory methods for the Ti-O- Cl species Doug DePrekel, Phu Vo, Kevin Ngo, and Yingbin Ge* Department of Chemistry, Central Washington University, Ellensburg, WA 98926. Mean S igned Error (MSE) of Atomization Energy in kJ/ mol. Introduction

177 views • 1 slides

IRG 1: GaAs 1-y-z P y Bi z - New Near Lattice-Matched Materials to GaAs

IRG 1: GaAs 1-y-z P y Bi z - New Near Lattice-Matched Materials to GaAs. S.E . Babcock, A.S . Brown, M. Losurdo (Univ. Bari , Italy), T.F . Kuech, L. J. Mawst, D . Morgan,. Ellipsometric Data for Electronic Structure Determination .

158 views • 1 slides

Solvent - free microwave synthesis and DFT characterization of some 1,4- diketones

Solvent - free microwave synthesis and DFT characterization of some 1,4- diketones Dilek Elmal?, Ferda ?slam Anadolu University, Faculty of Sciences, Department of Chemistry, Eskisehir, Turkey.

213 views • 1 slides