Ab initio G2 and DFT calculations on electron affinity of cyclopentadiene, silole, germole and their 2,3,4,5-tetraphenyl substituted analogs: structure, stability and EPR parameters of the radical anions

2000 ◽  
Vol 2 (19) ◽  
pp. 4293-4297 ◽  
Author(s):  
Valery I. Faustov ◽  
Mikhail P. Egorov ◽  
Oleg M. Nefedov ◽  
Yuri N. Molin
Keyword(s):  
Dft Calculations ◽  
Ab Initio ◽  
Electron Affinity ◽  
Structure Stability ◽  
Radical Anions ◽  
Epr Parameters

scholarly journals Ab initio surface properties of Ag–Sn alloys: implications for lead-free soldering

2018 ◽  
Vol 20 (6) ◽  
pp. 4277-4286 ◽  
Author(s):  
Gabriele Saleh ◽  
Chen Xu ◽  
Stefano Sanvito
Keyword(s):  
Dft Calculations ◽  
Ab Initio ◽  
Surface Properties ◽  
Lead Free ◽  
Structure Stability

Structure, stability and reactivity of silver–tin alloy surfaces revealed using DFT calculations and discussed in the framework of lead-free soldering.

FT-IR, FT-Raman spectra and ab initio HF and DFT calculations of 4-N,N′-dimethylamino pyridine

2008 ◽  
Vol 71 (3) ◽  
pp. 898-906 ◽  
Author(s):  
N. Sundaraganesan ◽  
S. Kalaichelvan ◽  
C. Meganathan ◽  
B. Dominic Joshua ◽  
J. Cornard
Keyword(s):  
Dft Calculations ◽  
Ab Initio ◽  
Raman Spectra ◽  
Ft Ir ◽  
Hf And Dft Calculations ◽  
Ab Initio Hf ◽  
Ft Raman

DFT Calculations of EPR Parameters in an Ionic Lattice of [M(CN)4]3-(M = Ni, Pd, Fe, Ru, Os) Complexes

2007 ◽  
Vol 111 (30) ◽  
pp. 7218-7222 ◽  
Author(s):  
Marcos C. Esteves ◽  
Ney V. Vugman ◽  
Alexandre A. Leitão ◽  
Carlos E. Bielschowsky
Keyword(s):  
Dft Calculations ◽  
Epr Parameters ◽  
Ionic Lattice

Electron Affinity of Hydrogen Peroxide and the [H2,O2]•-Potential Energy Surface. A Comparative DFT and ab Initio Study

1996 ◽  
Vol 100 (1) ◽  
pp. 100-110 ◽  
Author(s):  
Jan Hrušák ◽  
Heike Friedrichs ◽  
Helmut Schwarz ◽  
Holy Razafinjanahary ◽  
Henry Chermette
Keyword(s):  
Hydrogen Peroxide ◽  
Potential Energy ◽  
Potential Energy Surface ◽  
Ab Initio ◽  
Electron Affinity ◽  
Energy Surface ◽  
Ab Initio Study

Ab - initio study of alloying effects on structure stability and mechanical properties of α-Nb 5 Si 3

2015 ◽  
Vol 108 ◽  
pp. 121-127 ◽  
Author(s):  
Songxin Shi ◽  
Linggang Zhu ◽  
Lina Jia ◽  
Hu Zhang ◽  
Zhimei Sun
Keyword(s):  
Mechanical Properties ◽  
Ab Initio ◽  
Structure Stability ◽  
Ab Initio Study ◽  
Alloying Effects

A novel supramolecular compound of cadmium(II): Synthesis, characterization, crystal structure, ab initio HF, DFT calculations and solution study

2009 ◽  
Vol 919 (1-3) ◽  
pp. 381-388 ◽  
Author(s):  
Hossein Aghabozorg ◽  
Faranak Manteghi ◽  
Mohammad Ghadermazi ◽  
Masoud Mirzaei ◽  
Ali R. Salimi ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Dft Calculations ◽  
Ab Initio ◽  
Supramolecular Compound ◽  
Solution Study ◽  
Ab Initio Hf
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