E° computation

Van Gunsteren, W.F., Beutler, T.C., Praternali, F., King, P.M., Mark, A.E., Smith, P.E. Computation of free energy in practice Choice of approximations and accuracy limiting factors, in Computer Simulations of Biomolecular Systems, Vol 2, W.F. van Gunsteren, P.K. Weiner and A.J. Wilkinson, eds. Escom, Leiden (1993) 315-348. 

Meloun, M. Havel, J. Hogfeldt, E. Computation of Solution Equilibria. Ellis Horwood Limited Chichester, England, 1988. The following paper provides additional information about the use of Gran plots. 

Huff, J. E., Computer Programming For Runaway Reaction Venting, I. Chem. E. Symposium Series 85, 109-129, 1984. 

Stoecker, W. E, Computer Control of Industrial Refrigeration, Heating/Piping/Air Conditioning, p. 52, Oct. (1980). 

Moshiri, E. Computer Modeling of Photochemical Ozone Formation A Simplified Approach Ph.D. Thesis Portland State University Portland, OR, 1984 1-211. 

Ziegler, E., Computer in der Instrumentellen Analytik, Akademische Verlags-gesellschaft, Frankfurt am Main, 1973. 

Olson, E. C. Christoffersen, R. E. Computer-Assisted Drug Design American Chemical Society Washington, 1979. 

O Shima, E., Computer-aided plant operation. Comput. Chem. Eng. 7, 311 (1983). 

Hamielec, A.E., Computer Applications Modeling of Polymer Reactor Systems , Proceedings - Polymer Characterization Conference, Cleveland State University. Division of Continuing Mucation, Qeveland, Ohio, April 30 - May 1, 1974. 

Spohr, E., Computer simulations of electrochemical interfaces, in Advances in Electrochemical Science and Engineering, R. C. AUcire and D. M. Kolb, Eds., Vol. 6, Wiley, New York, 1997. 

Figure 4.3 [E] Computer-simulated first-derivative ESR powder spectrum of Cu(acac)2.

Figure 4.12 [E] Computer-simulated ESR spectra for a hypothetical low-spin Mn(n) radical with g = (2.100, 2.050, 2.000), AMn = (150, 25, 25) x 10-4 cm-1, for various values of / , the Euler angle between the g-matrix and hyper-...

Andricioaei, I. Straub, J.E., Computational methods for the simulation of classical and quantum many body systems sprung from the nonextensive thermostatistics. In Nonextensive Statistical Mechanics and Its Application, Abe, S. Okamoto, Y., Eds., Lecture Notes in Physics. Springer Berlin, Heidelberg, New York, 2001, ch. IV, pp. 195-235... 

Smith, P. E., Computer simulation of cosolvent effects on hydrophobic hydration, J. Phys. Chem. B 1999,103, 525-534... 

Cummins, P.L. Gready, J.E., Computational methods for the study of enzymic reaction mechanisms III a perturbation plus QM/MM approach for calculating relative free energies of protonation, J. Comp. Chem. 2005, 26, 561-568. 

Clementi, E. Computational Aspects for Large Chemical Systems Springer Verlag, Berlin, 1980. 

Assign each object to the cluster with the closest centroid, i.e., compute for each object the distance 11 x, - Cj for j = 1,..., k and assign x, to the cluster where the minimum distance to the cluster centroid appears. 

Christie, B. D. Munk, M. E. "Computer-assisted Structure Elucidation Using 2-Dimensional NMR Data", 190th ACS National Meeting, Chicago, IL (1985). 

Biggs, E Computers in Chemistry, Oxford University Press, New York, 1999. 

Lande, S.S., Hagen, D.F., and Seaver, A.E. Computation of total molecular surface area from gas phase ion mobility data and its correlation with aqueous solubilities of hydrocarbons. Environ. Toxicol. Chem., 4(3) 325-334, 1985. 

Ahmed S., Kumar R , and Helt J.E., Computer Simulation of a Municipal Solid Waste Combustor , JAPCA.39, 1328-1333(1989). 

D.E. Computer-aided molecular diversity analysis and combinatorial library design. Rev. Comput. Chem. 2000, 14... 

Gardner E. Computer dilemma Clinical access vs. confidentiality. Mod Healthcare. 32-42, Nov. 3, 1989. 

A power series expansion of the state energy E, computed in a manner consistent with how P is determined (i.e., as an expectation value for SCF, MCSCF, and Cl wavefunctions or as <IHIvP> for MPPT/MBPT or as <lexp(-T)Hexp(T)l> for CC wavefunctions), is carried out in powers of the perturbation V ... 

The n doubly occupied orbitals in the closed-shell wave function in Eq. 2 are required in order to construct (i.e., compute) the Coulomb and exchange operators in T. Thus, it might seem impossible to use Eq. 3 to find the optimal orbitals for a molecule, because these orbitals must already be known in order to construct the Fock operator in Eq. 3. However, this seemingly impossible task is made possible by using an iterative process. 

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