A Crossed Molecular Beams and Ab Initio Study on the Formation of C6H3Radicals. An Interface between Resonantly Stabilized and Aromatic Radicals

2011 ◽  
Vol 115 (37) ◽  
pp. 10251-10258 ◽  
Author(s):  
R. I. Kaiser ◽  
M. Goswami ◽  
P. Maksyutenko ◽  
F. Zhang ◽  
Y. S. Kim ◽  
...  
Keyword(s):  
Ab Initio ◽  
Molecular Beams ◽  
Ab Initio Study ◽  
Aromatic Radicals ◽  
Crossed Molecular Beams

Combined Crossed Molecular Beams and Ab Initio Study of the Bimolecular Reaction of Ground State Atomic Silicon (Si; 3P) with Germane (GeH4; X1A1)

ChemPhysChem ◽  
2021 ◽  
Author(s):  
Alexander Mebel ◽  
Vladislav S. Krasnoukhov ◽  
Valeriy N. Azyazov ◽  
Srinivas Doddipatla ◽  
Zhenghai Yang ◽  
...  
Keyword(s):  
Ab Initio ◽  
Ground State ◽  
Molecular Beams ◽  
Bimolecular Reaction ◽  
Ab Initio Study ◽  
Crossed Molecular Beams

Untangling the Chemical Dynamics of the Reaction of Boron Atoms,11B(2Pj), with Diacetylene, C4H2(X1Σg+) — A Crossed Molecular Beams and Ab Initio Study

2010 ◽  
Vol 114 (41) ◽  
pp. 10936-10943 ◽  
Author(s):  
Pavlo Maksyutenko ◽  
Fangtong Zhang ◽  
Y. Seol Kim ◽  
Ralf I. Kaiser ◽  
Shih Hua Chen ◽  
...  
Keyword(s):  
Ab Initio ◽  
Molecular Beams ◽  
Chemical Dynamics ◽  
Ab Initio Study ◽  
Crossed Molecular Beams

A combined crossed molecular beams and ab initio investigation on the formation of vinylsulfidoboron (C2H311B32S)

2014 ◽  
Vol 16 (33) ◽  
pp. 17580-17587 ◽  
Author(s):  
Tao Yang ◽  
Beni B. Dangi ◽  
Dorian S. N. Parker ◽  
Ralf I. Kaiser ◽  
Yi An ◽  
...  
Keyword(s):  
Ab Initio ◽  
Gas Phase ◽  
Phase Formation ◽  
Molecular Beams ◽  
Single Collision ◽  
Crossed Molecular Beams

Bimolecular gas phase formation of vinylsulfidoboron (C2H311B32S) under single collision conditions.

An ab initio study of Se-reacted GaAs(0 0 1) surfaces

1998 ◽  
Vol 184-185 (1-2) ◽  
pp. 80-84 ◽  
Author(s):  
W Faschinger
Keyword(s):  
Ab Initio ◽  
Ab Initio Study

Carrier Transport in 2-D Materials: an Ab Initio Study

2019 ◽  
Author(s):  
Mathieu Luisier ◽  
Aron Szabo ◽  
Cedric Klinkert ◽  
Christian Stieger ◽  
Martin Rau ◽  
...  
Keyword(s):  
Ab Initio ◽  
Carrier Transport ◽  
Ab Initio Study

Ion solvation by dipolar aprotic solvents. An ab initio study

1987 ◽  
Vol 52 (1) ◽  
pp. 6-13 ◽  
Author(s):  
Petr Kyselka ◽  
Zdeněk Havlas ◽  
Ivo Sláma
Keyword(s):  
Ab Initio ◽  
Geometry Optimization ◽  
Molecular Structures ◽  
Dimethyl Sulphoxide ◽  
Ion Solvation ◽  
Interaction Energies ◽  
Ab Initio Study ◽  
Solvation Energies ◽  
Dipolar Aprotic Solvents ◽  
Complete Geometry Optimization

The paper deals with the solvation of Li+, Be2+, Na+, Mg2+, and Al3+ ions in dimethyl sulphoxide, dimethylformamide, acetonitrile, and water. The ab initio quantum chemical method was used to calculate the solvation energies, molecular structures, and charge distributions for the complexes water···ion, acetonitrile···ion, dimethyl sulphoxide···ion, and dimethylformamide···ion. The interaction energies were corrected for the superposition error. Complete geometry optimization was performed for the complex water···ion. Some generalizations are made on the basis of the results obtained.

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