Starting orbitals can be taken as any set of orbitals, e.g., as canonical orbitals from the Hartree-Fock (HF) method. However, the choice of initial orbitals is obviously important for convergence of the CASSCF method and its rate. The faster convergence can, for example, be achieved if ...
Shaft-rate electromagnetic field is a kind of signal with obvious electromagnetic characteristics in the physical field of ships. Therefore, the study of s... Q Liu,Z Sun,Y Ding,... 被引量: 0发表: 2021年 Electromagnetic calculation and energy considerations in the human head for mobile commu...
Chemical reaction cross sectionsReaction rate constantsAtom reactionsChemical reaction theoryExcited statesCorrelation functionsSurface statesWave functionsAbstract A Chebyshev-based flux-flux correlation function approach is introduced for calculating multiple initial state selected reaction probabilities for ...
the information to construct the organism; secondly, the information to constitute DNA structures, including replicons, centromeres, telomeres, etc; and finally, the information for the mechanisms of evolution, which we do not know at the present time. Here we take the amount of minimal informati...
The Michaelis-Menten equation is the general equation for an enzymatic reaction. It provides the rate for a one-substrate enzyme-catalyzed reaction. The equation is: v = Vmax (S) / KM + (S) where {eq}v {/eq} represents the velocity of the reaction, where {eq}Vmax {/eq} represe...
Detecting Reaction Pathways and Computing Reaction Rates in Condensed Phase Methods for the computation of rate constants that characterize classical reactions occurring in the condensed phase are discussed. While microscopic expre... S Consta - 《Theoretical Chemistry Accounts》 被引量: 8发表: 2006年...
A method utilizing integration along invariant curves on Poincar茅's surfaces of section is described for semiclassical calculation of eigenvalues. The sys... MG Evans,M. G. Polanyi - 《Transactions of the Faraday Society》 被引量: 1116发表: 1935年 Calculation of glomerular filtration rate express...
If, for example, the turnover rate of a population of proteins minimizes at a specific oxygen fugacity, then any deviations away from this oxidation potential would increase the turnover rate and cause the cell to expend more energy in maintaining this population. If chemical energy minimization ...
Calculation of mass flow rate of 50MW Hi i have calculated compressor , combustor , turbine inlet and outlet temperature , pressure so on and my output of gas turbine is 50MW , So for this i want to calculate the mass flow rate of air and fuel in compressor , combustor , turbine . ...
Moa S. Wranne1, Christopher P. Lawson2, Søren Preus3, Mattias Bood2, Henrik Gradén4, L. Marcus Wilhelmsson1 & Morten Grøtli2 Fluorescent base analogues (FBAs) comprise a family of increasingly important molecules for the investigation of nucleic acid structure and dyna...