Harnessing desktop computers for ab initio calculation of vibrational IR/Raman spectra of large molecules

AB Initio Study of Molecular Struture, Energetic and Vibrational Spectra of (GaN)4 Nanosemiconductor

In recent years there has been considerable interest in the structures, energies and thermodynamics of(GaN)4 clusters and it is the subject of many experimental and theoretical studies because of theirfundamental importance in chemical and physical process. All calculation of this study is carried outby Gaussian 98. Geometry optimization for (GaN)4 nanocluster are be fulfilled at B3LYP, B1LYPan...

An ab initio study of solvent shifts in vibrational spectra

Using analytical second derivatives of the generalized conductorlike screening model ~GCOSMO! we calculate vibrational frequency shifts for several molecules ~acetone, methylamine, formic acid, acetic acid, and trans-NMA! solvated in water. In these calculations, results from dielectric continuum approach with and without several explicit water molecules are compared with traditional supermolec...

Single-reference ab initio methods for the calculation of excited states of large molecules.

ab initio study of molecular struture, energetic and vibrational spectra of (gan)4 nanosemiconductor

in recent years there has been considerable interest in the structures, energies and thermodynamics of(gan)4 clusters and it is the subject of many experimental and theoretical studies because of theirfundamental importance in chemical and physical process. all calculation of this study is carried outby gaussian 98. geometry optimization for (gan)4 nanocluster are be fulfilled at b3lyp, b1lypan...

Ab Initio Studies of Rotation and Solvent Effects for two important membrane molecules: DPPC and DMPC

DPPC (dipalmitoylphosphatidylcholine) and DMPC (dimyristoylphosphatidylcholine) are taken asphospholipids with an equal polar heads and with the difference in the length of hydrocarbonchains. Results obtain from the structural optimization of the isolated DPPC and DMPC in the gasphase, at the Hartree-Fock level of theory by means of STO-3g,3-21G, 6-31G and 6-31G* basissets. the most important d...