Electronic structure theory such as ab initio molecular orbital (MO) theory is the powerful tool in elucidating chemical phenomena such as electronic states, molecular structures, properties, and reaction mechanisms. The high-level quantum chemical calculations excellently reproduce the properties for small molecules in the same or better accuracy with the experiments. However, the computationa...

In this paper, correlated studies on a test set of 36 small molecules are carried out with both wavefunction (HF, MP2, CCSD) and density functional (LDA, KT3, cTPSS, cM06-L) methods. The effect correlation exotic response properties such as molecular electronic anapole susceptibilities is studied the performance various approximations benchmarked against CCSD and/or MP2. Atoms traditionally cla...

Relative populations of three energy-lowest IPR (isolated-pentagon-rule) isomers Eu@C 88 are computed using the Gibbs energy based on characteristics from density functional theory and MP2 calculations (M06-2X/3-21G∼SDD entropy term, MP2=FU/6-31G*∼SDD or B2PLYPD=FU/6-31 + G*∼SDD energetics). The predict coexistence isomers, in agreement with extraction a polar solvent, offer possible explanatio...

Calmodulin-dependent myosin light chain kinase phosphorylates two light chain subunits on each myosin molecule. We have developed a method for measuring nonphosphorylated, monophosphorylated, and diphosphorylated forms of myosin in smooth muscle. Four protein bands were separated in tissue extracts by nondenaturing polyacrylamide gel electrophoresis in the presence of pyrophosphate. Immunoblots...

The addition of sodium acetate to chemically defined MP2 medium was found to increase and stabilize solvent production and also increase glucose utilization by Clostridium beijerinckii NCIMB 8052. RNA and enzyme analyses indicated that coenzyme A (CoA) transferase was highly expressed and has higher activity in C. beijerinckii NCIMB 8052 grown in MP2 medium containing added sodium acetate than ...

Complete basis set limit calculations are carried out for the fcc lattices of solid neon and argon, using secondto fourth-order Møller-Plesset theory, MP2–MP4, and coupled-cluster calculations, CCSD T , to describe electron correlation within a many-body expansion of the interaction potential up to third order. A correct description of the three-body Axilrod-Teller-Muto term for the solid state...

This study explores the degree to which GGA, meta-GGA, hybrid GGA, and hybrid meta-GGA functionals of density functional theory (DFT), when used with the 6-31+G(d) basis set, are able to reproduce the MP2/6-31+G(d) structures and energetics of the species involved in the reactions of halomethyllithium carbenoids with ethylene. While many popular DFT functionals have been parametrized and/or ben...

Background. The honey bee (Apis mellifera) is the most important pollinator in agriculture worldwide. However, the number of honey bees has fallen significantly since 2006, becoming a huge ecological problem nowadays. The principal cause is CCD, or Colony Collapse Disorder, characterized by the seemingly spontaneous abandonment of hives by their workers. One of the characteristics of CCD in hon...

Description: Tables of cartesian coordinates optimized at MP2 level and the total energies computed at CCSD(T) level of all species mentioned in the text and influence of basis sets Table S-I. Selected geometrical parameters a for structures 1-10 calculated with different theoretical methods Structure Geometrical parameters b HF MP2 BP86 B3LYP