다중혈관 관상동맥 환자에서 y-문합을 이용하여 양쪽 내흉동맥만을 사용한 우회술의 조기 성적

: The unpolarized absorption and circular dichroism spectra of the fundamental vibrational transitions of the chiral molecule, 4-methyl-2-oxetanone, are calculated ab initio. Harmonic force fields are obtained using Density Functional Theory (DFT), MP2, and SCF methodologies and a 5S4P2D/3S2P (TZ2P) basis set. DFT calculations use the Local Spin Density Approximation (LSDA), BLYP, and Becke3LYP (B3LYP) density functionals. Mid-IR spectra predicted using LSDA, BLYP, and B3LYP force fields are of significantly different quality, the B3LYP force field yielding spectra in clearly superior, and overall excellent, agreement with experiment. The MP2 force field yields spectra in slightly worse agreement with experiment than the B3LYP force field. The SCF force field yields spectra in poor agreement with experiment.The basis set dependence of B3LYP force fields is also explored: the 6-31G* and TZ2P basis sets give very similar results while the 3-21G basis set yields spectra in substantially worse agreements with experiment. jg

Ab initio calculation of vibrational absorption and circular dichroism spectra using density functional force fields

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Electronic Transport In Mesoscopic Systems

Recent development in 2D materials beyond graphene

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Review of CdO thin films

NO adsorption studies on silicene nanosheet: DFT investigation

Arsenene nanoribbons for sensing NH3 and PH3 gas molecules – A first-principles perspective

Investigation on graphdiyne nanosheet in adsorption of sorafenib and regorafenib drugs: A DFT approach

Investigation of NH 3 adsorption behavior on graphdiyne nanosheet and nanotubes: A first-principles study

R. Chandiramouli

Papers

Review of CdO thin films

NO adsorption studies on silicene nanosheet: DFT investigation

Arsenene nanoribbons for sensing NH3 and PH3 gas molecules – A first-principles perspective

Investigation on graphdiyne nanosheet in adsorption of sorafenib and regorafenib drugs: A DFT approach

Investigation of NH 3 adsorption behavior on graphdiyne nanosheet and nanotubes: A first-principles study