... Title : Chalcopyrite Magnetic Semiconductors: An Ab-Initio Study of Their Structural, Electronic and Magnetic Properties. ...
DTIC Science & Technology
... Title : AB Initio Study of the Electronic Magnetic Circular Dichroism ... functions are determined using as initio quantum chemical techniques including ...
... Accession Number : ADA440631. Title : Ab Initio Quantum Chemical Study of Electron Transfer in Carboranes. Descriptive Note : Journal article. ...
Ab initio electronic structure methods can supplement CALPHAD in two major ways for subsequent applications to stability in complex alloys. The first one is rather immediate and concerns the direct input of ab initio energetics in CALPHAD databases. The o...
National Technical Information Service (NTIS)
... moment has been cancelled a priori for the electronic transition as a function of R(CC), using ab initio quantum chemical techniques including state ...
... Ab initio direct trajectory simulation on hydrogen atom transfer in 7-azaindole in the electronic excited state with assist of water molecules ...
... Title : Structure of Perfluoromethanimine by Microwave, Infrared, and Raman Spectroscopy, Electron Diffraction, and ab Initio Methods,. ...
Ab initio electronic structure methods can supplement CALPHAD in two major ways for subsequent applications to stability in complex alloys. The first one is rather immediate and concerns the direct input of ab initio energetics in CALPHAD databases. The other way, more involved, is the ...
DOE Information Bridge
We have carried out ab initio electronic structure calculations of the spin-orbit and rotation-orbit
NASA Technical Reports Server (NTRS)
Formalisms suitable for calculating the rate of electron exchange between transition metal complexes in aqueous solution are reviewed and implemented in conjunction with ab initio quantum chemical calculations which provide crucial off-diagonal Hamiltonia...
Ab initio calculations of single and double differential cross sections for ionization by fast, charged particles within the framework of Born approximation are presented. In addition, a semiempirical method based on the asymptotic Bethe-Boron expansion i...
... goals of this program have been to develop new, more effective methods for performing accurate ab initio electronic structure calculations and to ...
... Static polarizability and second hyperpolarizability tensors have also been computed for a series of polyenes, polyynes and cumulenes by ab initio ...
We have carried out extensive high quality ab initio electronic structure calculations of the ground
... type of approach, one first solves the electronic part of the Schroedinger equation in the Born-Oppenheimer approximation, mapping out the ...
... the potential energy surface provided by modern electronic structure ... screening approach, to determine the equilibrium geometry and composition ...
The chemical structure and bonding of the hypermetallic Al5C and Al5C- species have been studied by photoelectron spectroscopy and ab initio calculations.
Energy Citations Database
The number of ab initio molecular electronic calculations has increased dramatically in the last few years. Both the practitioners and other interested students of the results of the calculations have found it increasingly difficult to determine the prese...
Additivity of Cation- Interactions: An ab Initio Computational Study on -Cation- Sandwich Complexes- sandwiches are the sums of the two corresponding TMA- systems. The contribution of electron correlation- sandwiches and to estimate their binding energies. Morokuma decomposition analysis on the binding energy
E-print Network
An ab initio model is developed for the potentials in ionic molecular solids in which the electron covalenc within the molecular ions substantially affects the interionic interactions. By treating the intermolecular and intramolecular interactions on the ...
Examples of transition metal complexes containing dihydrogen ligands are investigated using ab initio electronic structure calculations employing effective core potentials. Calculated geometrical structures and relative energies of various forms of WL(sub...
General procedures for computing alloy phase equilibria from ab initio electronic structure calculations are reviewed and applied to the Al-Li phase diagram. Free energies were calculated by the cluster variation method (CVM) in the tetrahedron approximat...
We present an algorithm for calculating the conformational thermodynamics of large, flexible molecules that combines ab initio electronic structure theory calculations with a torsional path integral Monte Carlo (TPIMC) simulation. The new algorithm overcomes the previous limitations of the TPIMC method by including the thermodynamic ...
NASA Astrophysics Data System (ADS)
The nuclear magnetic resonance chemical shift is one of the most powerful properties available for structure determination at the molecular level. A review of advances made in the ab initio calculation of chemical shielding during the past five years is presented. Specifically, progress in the areas including the effects of an unpaired ...
Structural and thermal properties of small lithium clusters are studied using ab initio-based Monte Carlo simulations. The ab initio scheme uses a Hartree-Fock/density functional treatment of the electronic structure combined with a jump-walking Monte Car...
... This study involves: Ab-initio crystal orbitals and polymer orbitals; Ab-initio coupled cluster program; Ab-initio quantum chemical calculations and ...
The goal of this research is to provide increased understanding of the chemistry and reactivity of pentavalent phosphorus compounds by analysis of structures and electronic structures obtained from ab initio molecular orbital calculations. Electronic stru...
... from federally funded research, testing and training ... for Research Development Test and Evaluation ... COMPENDIUM OF AB INITIO CALCULATIONS ...
... Accession Number : ADA219907. Title : An Ab Initio Study of the Geometry and Rotational Barrier of 4- Phenylimidazole. ...
... from federally funded research, testing and training ... and agencies for Research Development Test and Evaluation ... Title : Ab Initio Calculations of the ...
... Title : Ab Initio Calculation of Vibrational Absorption and Circular Dichroism Spectra Using Density Functional Force Fields. ...
... Title : AB Initio Quantum Chemical Investigations of Solubilities in Supercritical Solutions. Descriptive Note : Conference Paper,. ...
... softening of Al-based fcc alloys using ab initio Korringa-Kohn-Rostoker augmented-spherical-wave electronic structure calculations is discussed. ...
Through the use of a molecular pseudopotential method, we determine the a approximate magnitudes of errors that result when electron affinity determinations of polar negative ions are made through ab initio calculations in which the use of a given basis set yields inappropriate values for permanent and induced dipole moments of the ...
... goals of this program have been to develop new, more effective methods for perform in accurate ab initio electronic structure calculations and to ...
... previous grant period have been to develop new, more effective methods for performing accurate ab initio electronic structure calculations and to ...
For some simple, but nontrivial molecular systems, the interaction potentials are now well determined from ab initio electronic structure calculations ...
NASA Website
... As can be seen, it is highly localized at the Si atom, which suggests that the silicon impurity might be an effective center to capture other atoms or ...
... Abstract : Electronic structure calculations using theoretical methods based on the linked-diagram theorem are reported for a series of dissociation ...
Mar 1, 2011 ... Conformational Characteristics of Poly(tetrafluoroethylene) (PTFE) Based Upon Ab Initio Electronic Structure Calculations on Model Molecules ...
