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AN A POSTERIORI ERROR ANALYSIS OF MIXED FINITE ELEMENT GALERKIN APPROXIMATIONS TO SECOND ORDER LINEAR PARABOLIC PROBLEMS
(SIAM PUBLICATIONS, 2012)In this article, a posteriori error estimates are derived for mixed finite element Galerkin approximations to second order linear parabolic initial and boundary value problems. Using mixed elliptic reconstructions, a ... 
aSi/SiN (x) multilayered light absorber for solar cell
(SPRINGER, 2011)40 alternate aSi/SiN (x) multilayer are incorporated as an absorber layer in a pin solar cell. The device is fabricated using hotwire chemical vapor deposition (HWCVD) technique. The structure of the multilayer film ... 
The aAQUA approach  Innovative Web 2.0 tools for developing countries
(IEEE COMPUTER SOC, 2008)As in many regions of the world, people in rural India often lack access to knowledge that's more readily available to people in urban areas. Although rural telecenters are becoming more common, developing content that's ... 
Ab initio and density functional theory evidence on the ratelimiting step in the MoritaBaylisHiliman reaction
(AMER CHEMICAL SOC, 2007)The first ab initio and DFT studies on the mechanism of the MBH reaction show that the ratelimiting step involves an intramolecular proton transfer in the zwitterionic intermediate generated by the addition of enolate to ... 
Ab Initio Chemical Synthesis of Designer Metal Phosphate Frameworks at Ambient Conditions
(AMER CHEMICAL SOC, 2014)Stepwise hierarchical and rational synthesis of porous zinc phosphate frameworks by predictable and directed assembly of easily isolable tetrameric zinc phosphate [Zn(dipp)(solv)](4) (dippH(2) = diisopropylphenyldihydrogen ... 
Ab Initio Chemical Synthesis of Designer Metal Phosphate Frameworks at Ambient Conditions
(AMER CHEMICAL SOC, 2014)Stepwise hierarchical and rational synthesis of porous zinc phosphate frameworks by predictable and directed assembly of easily isolable tetrameric zinc phosphate [Zn(dipp)(solv)](4) (dippH(2) = diisopropylphenyldihydrogen ... 
Ab initio HartreeFock Born effective charges of LiH, LiF, LiCl, NaF, and NaCl
(AMERICAN PHYSICAL SOC, 2000)We use the Berryphasebased theory of macroscopic polarization of dielectric crystals formulated in terms of Wannier functions, and stateoftheart Gaussian basis functions, to obtain benchmark ab; initio HartreeFock ... 
Ab initio manybody calculations of static dipole polarizabilities of linear carbon chains and chainlike boron clusters
(AMERICAN PHYSICAL SOC, 2002)In this paper we report a theoretical study of the static dipole polarizability of two onedimensional structures: (a) linear carbon chains Cn (n=210) and (b) ladderlike planar boron chains Bn (n=414). The polarizabilities ... 
Ab initio manybody calculations on infinite carbon and boronnitrogen chains
(AMERICAN PHYSICAL SOC, 2002)In this paper we report firstprinciples calculations on the groundstate electronic structure of two infinite onedimensional systems: (a) a chain of carbon atoms and (b) a chain of alternating boron and nitrogen atoms. ... 
Ab initio quantum chemical investigation of intramolecular magnetic interaction in some diradical derivatives of imino nitroxide and nitronyl nitroxide
(AMER CHEMICAL SOC, 2005)The magnetic properties of the monoradicals 2(4phenyl acetylene)4,4,5,5tetramethyl4,5dihydroIHimidozolyloxyl (1) and 2(4phenyl acetylene)4,4,5,5tetramethyl4,5dihydro1Himidazole1oxyl3oxide (2) and the ... 
Ab initio quantum chemical investigation of the spin states of some chain and monocyclic diradicals
(AMER CHEMICAL SOC, 2003)Ab initio calculations have been performed on nine organic diradicals to find the spin multiplicities in their electronic ground states. Three diradicals, namely, trimethylene methane (TMM), tetramethylene ethane (TME), ... 
Ab initio quantum chemical investigation of the spin states of some fused ring systems
(AMER CHEMICAL SOC, 2004)The groundstate spins of seven diradicals belonging to the fused ring system have been investigated by ab initio restricted and unrestricted formalisms. The systems under study are (1) 4oxy2naphthalenyl methyl, (2) ... 
Ab initio realspace HartreeFock and correlated approach to optical dielectric constants of crystalline insulators
(AMERICAN PHYSICAL SOC, 2006)In this paper we present an approach aimed at calculating the optical dielectric constant (epsilon(infinity)) of crystalline insulators both at the HartreeFock and correlated levels. Our scheme employs a realspace ... 
Ab initio structure of human seminal plasma prostatic inhibin gives significant insight into its biological functions
(SPRINGERVERLAG, 2002)Human seminal plasma prostatic inhibin (HSPI) is a protein isolated from the human prostate gland. Despite its profound biomedical and biotechnological importance, the 3D structure of this protein of 94 amino acids remains ... 
Ab initio Wannierfunctionbased correlated calculations of Born effective charges of crystalline Li(2)O and LiCl
(AMER PHYSICAL SOC, 2008)In this paper, we have used our recently developed ab initio Wannierfunctionbased methodology to perform extensive HartreeFock and correlated calculations on Li(2)O and LiCl to compute their Born effective charges. ... 
Ab initio Wannierfunctionbased manybody approach to Born charges of crystalline insulators
(AMERICAN PHYSICAL SOC, 2004)In this paper we present an approach aimed at performing manybody calculations of Borneffective charges of crystalline insulators by including the electroncorrelation effects. The scheme is implemented entirely in the ... 
ABAG AFFINITY THRESHOLDS IN INVENTORY OPTIMIZATION
(KLUWER ACADEMIC PUBL, 1994)The role of antibodyantigen affinity and concentrations in adaptive antibody response is analyzed in a framework of probabilistic inventory model for antibody production. Our results indicate significant differences in ... 
ABINITIO HARTREEFOCK SELFCONSISTENTFIELD CALCULATIONS  AN INDIGENOUS DEVELOPMENT OF COMPUTERPROGRAMS
(INDIAN ACADEMY SCIENCES, 1993)A set of indigenously developed computer programs for abinitio HartreeFock calculations on both closed and openshell molecules have been described. These programs have been written for calculations using GTO basis sets. ... 
ABINITIO NONRELATIVISTIC AND RELATIVISTIC HARTREEFOCK CALCULATIONS FOR BOTH CLOSEDSHELL AND OPENSHELL MOLECULES USING GTO BASIS
(INDIAN ACADEMY SCIENCES, 1993)Computer programs for abinitio HartreeFock and DiracFock calculations on closed and openshell atoms and molecules have been indigenously developed. Sample results of high quality are given for Li, Be, LiH and Be2. ... 
Abinitio prediction and reliability of protein structural genomics by PROPAINOR algorithm
(Elsevier, 2003)We have formulated the abinitio prediction of the 3Dstructure of proteins as a probabilistic programming problem where the interresidue 3Ddistances are treated as random variables. Lower and upper bounds for these ...