Ab initio SCF calculations on low-energy conformers of N-acetylglycylglycine N'-methylamide

1993 ◽  
Vol 115 (14) ◽  
pp. 6152-6158 ◽  
Author(s):  
Hans Joachim Boehm
Keyword(s):  
Ab Initio ◽  
Low Energy ◽  
Scf Calculations

An ab initio treatment of inelastic H + Ne collisions at low energy

1990 ◽  
Vol 17 (4) ◽  
pp. 251-255 ◽  
Author(s):  
J. Grosser ◽  
A. Schnecke ◽  
H. Voigt
Keyword(s):  
Ab Initio ◽  
Low Energy

scholarly journals Ab initio molecular dynamics investigations of low-energy recoil events in Ni and NiCo

2015 ◽  
Vol 27 (43) ◽  
pp. 435006 ◽  
Author(s):  
Bin Liu ◽  
Fenglin Yuan ◽  
Ke Jin ◽  
Yanwen Zhang ◽  
William J Weber
Keyword(s):  
Molecular Dynamics ◽  
Ab Initio ◽  
Low Energy ◽  
Ab Initio Molecular Dynamics

scholarly journals New developments in the ab initio treatment of low energy electron collisions with molecules

1990 ◽  
Author(s):  
B. I. Schneider ◽  
T. N. Rescigno ◽  
C. William McCurdy ◽  
Byron H. Lengsfield
Keyword(s):  
Ab Initio ◽  
Low Energy ◽  
Energy Electron ◽  
Electron Collisions ◽  
New Developments ◽  
Low Energy Electron

ChemInform Abstract: Molecular PO2Cl: Matrix IR Investigations and ab initio SCF Calculations.

1986 ◽  
Vol 17 (40) ◽  
Author(s):  
R. AHLRICHS ◽  
C. EHRHARDT ◽  
M. LAKENBRINK ◽  
S. SCHUNCK ◽  
H. SCHNOECKEL
Keyword(s):  
Ab Initio ◽  
Scf Calculations

Bonding in the P(PH3)2 and N(PH3)2 Cations. An ab initio Study

1985 ◽  
Vol 40 (9) ◽  
pp. 1149-1151 ◽  
Author(s):  
Wolfgang W. Schoeller
Keyword(s):  
Ab Initio ◽  
Phosphorus Atom ◽  
Negative Charge ◽  
Ab Initio Study ◽  
Polarization Functions ◽  
D Orbitals ◽  
Dipolar Structure ◽  
Scf Calculations

Ab initio SCF calculations at a double-ζ level were perform ed on the cations N(PH3)2+ and P(PH3)2+. Although both structures are isoelectronic, their bonding situation is different. The latter corresponds to a dipolar structure (phosphide) with considerable negative charge at the central phosphorus atom. The d-orbitals contribute to bonding as polarization functions rather than participate in hybridization.

ChemInform Abstract: AB INITIO SCF CALCULATIONS OF THE ACIDITY OF DISTORTED ETHANES AND ETHYLENES

1974 ◽  
Vol 5 (44) ◽  
pp. no-no
Author(s):  
ANDREW JUN. STREITWIESER ◽  
PETER H. OWENS ◽  
RICHARD A. WOLF ◽  
JAMES E. JUN. WILLIAMS
Keyword(s):  
Ab Initio ◽  
Scf Calculations
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