... from federally funded research, testing and training ... for Research Development Test and Evaluation ... of Molecular Modelling and Ab initio Molecular ...
DTIC Science & Technology
the parameters for a polarizable force field from ab initio quantum-chemical calculations, and a rigorous method initio quantum- chemical calculations have become an increasingly impor- tant source of fitting dataParametrizing a polarizable force field from ab initio data. I. The fluctuating ...
E-print Network
... developed algorithms to quantify the quality of monitored ... recognition, and ab initio modeling on high ... acid sequence using a fuzzy mean operator ...
The adsorption energies of methane and ethane in zeolites are investigated with ab initio molecular orbital theory and density functional theory. In this work we have used zeolite cluster models containing two, three, and five tetrahedral (Si, Al) atoms a...
National Technical Information Service (NTIS)
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 ...
There has been a significant progress in ab initio approaches to the structure of light nuclei. Starting from realistic two- and three-nucleon interactions the ab initio no-core shell model (NCSM) predicts low-lying levels in p-shell nuclei. It is a chall...
piezoelectric parts. The spontaneous part is modeled with an ab initio result of a theoretical calculation, while the piezoelectric ...
NASA Website
The generalized two-dimensional Peierls-Nabarro (PN) model7 for studying interfaces is developed further, where an exact generalized stacking fault energy ?-surface obtained from ab initio calculations acts as an input function for the generalized PN model. Using the multiscale modeling ...
NASA Astrophysics Data System (ADS)
... This study involves: Ab-initio crystal orbitals and polymer orbitals; Ab-initio coupled cluster program; Ab-initio quantum chemical calculations and ...
We report the results of a large-scale ab initio simulation of an intergranular glassy film (IGF) model in ?-Si3N4. It is shown that the stress-strain behavior under uniaxial load in the model with prismatic surfaces and few defective bonds is very different from an earlier IGF model with basal ...
... Abstract : The results of ab initio calculations based on the density-functional method and using the norm-conserving pseudopotentials for the ...
Tue, Dec 8, Razvan Caracas (ENS), Ab initio Modeling of Planetary Ices (THIS TALK IS AT 1:00 PM IN 183-328) � Privacy / Copyrights ...
Ab Initio calculations for defects and impurities in elemental and compound semiconductors Characterization of defects and impurities in compound semiconductors Modeling of...
Science.gov Websites
... Corporate Author : BATTELLE MEMORIAL INST RESEARCH TRIANGLE PARK NC. ... high level ab initio SCF and configuration interaction methods. ...
... For example, ab initio quantum chemical calculations when combined with reaction rate theory and kinetics modeling can, in principle, be capable ...
Such trained functions can then be used either for {\\em ab-initio} prediction or ... Category 3: Optimization Software and Modeling Systems (Parallel Algorithms ) ...
... profiles and three-dimensional quantitative structure-activity relationship pharmacophores using ab initio quantum chemical and pharmacophore ...
... fuels requires an interdisciplinary approach involving ab initio modeling, synthesis ... value of high speed video and quantum chemical calculations to ...
The objective of this research was to investigate fundamental aspects of the fracture and deformation behavior of ordered intermetallic aerospace alloys on the basis of the ab-initio determination of the parameters needed for further (1) model theoretical...
... At present experimental data for ternary Ni-Al-W alloys is not available, and estimates of the accuracy of the Mukai model for liquid density in this ...
... dependent densities in the multicomponent RENE-N4 superalloy, and estimates of the accuracy of the Mukai model for liquid density in this system ...
Dec 8, 2009 ... We examine different molecular structures of nitrogen based on recent observations for analog systems. A structure with Immm symmetry and ...
... cysteinyl form has been further supported by nuclear magnetic resonance and Raman spectra of the 390 nm intermediate (9,10). The ... ...
NBII National Biological Information Infrastructure
... derivatives (first and second) calculated by ab initio quantum chemical techniques (Maple, Dinur, and Hagler 1988; Hagler et al. ...
Mar 1, 2011 ... Conformational Characteristics of Poly(tetrafluoroethylene) (PTFE) Based Upon Ab Initio Electronic Structure Calculations on Model Molecules ...
... Title : Chalcopyrite Magnetic Semiconductors: An Ab-Initio Study of Their Structural, Electronic and Magnetic Properties. ...
... 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,. ...
In this paper we review the existing theoretical literature on hydrogen storage in single-walled carbon nanotubes. The importance of theoretical simulations for understanding the adsorption procedure and for improving the storage capacity of these nano-materials is underlined. We report two different categories of theoretical approach used for this purpose, i.e. classical ...
In this work we discuss the summation of the Parquet class of diagrams within Green�s function theory as a possible framework for ab initio nuclear structure calculations. The theory is presented and some numerical details are discussed, in particular the approximations employed. We apply the Parquet method to a simple model, and ...
Polynomial expressions for the elastic tensor coefficients, the bulk, the shear and Young�s moduli, the speed of sound for longitudinal and transverse waves, the equation of state and the x coordinate of the sulfur atom in pyrite are reported based on ab initio calculations in the range of 0-135 GPa. Comparison with published experimental data indicates ...
We perform ab initio molecular dynamics simulations to study the dissociation of NaCl in water. The potential of mean force (PMF) between the two ions is determined using the constrained-force method. The simulation windows corresponding to the contact and solvent-separated minima, and the transition state in between, are further analyzed to determine the ...
... Title : AB Initio Study of the Electronic Magnetic Circular Dichroism ... functions are determined using as initio quantum chemical techniques including ...
. The previous ab initio results on lattices of K atoms for coordination numbers z 8, 4, and 2 are analyzed these DFT results for K into contact with a simple and physically appealing quantum-chemical model proposed conclusions are given at the end of the paper. II. THEORETICAL METHOD We have performed the ab ...
Ab-initio Calculations to Model Anomalous Fluorine Behavior Milan Diebel1 and Scott T. Dunham2 1 Engineering, University of Washington, Seattle, WA 98195-2500, USA ABSTRACT Implanted fluorine has been motivated to understand the behavior of implanted fluorine in silicon by experiments which suggest
The ab initio no-core shell model (NCSM) is extended to include a realistic three-body interaction in calculations for p-shell nuclei. They present results of first applications using the Argonne V8' nucleon-nucleon (NN) potential and the Tucson-Melbourne...
Due to recent advances in methods and computers, the accuracy of ab calculations has reached a point
NASA Technical Reports Server (NTRS)
Almost all the ab inito studies performed so far for various (possible) Earth's inner core materials were conducted by comparing together the computed longitudinal (Vp) and shear (Vs) wave velocities to the first- order velocity term of seismological models. We here demonstrate that further constraints on the Earth's inner core composition can be provided ...
We present a microscopic model of the interaction and adsorption mechanism of simple organic molecules on SiC surfaces as obtained from ab initio molecular dynamics simulations. Our results open the way to functionalization of silicon carbide, a leading candidate material for bio-compatible devices.
DOE Information Bridge
Ab initio electronic-structure calculations are combined with empirical bond-additivity corrections to yield thermochemical properties of gas-phase molecules. A self-consistent set of heats of formation for molecules in the Si-H, Si-H-Cl, Si-H-F, Si-N-H a...
The reaction SiH4 + H(-) to SiH5(-) is investigated by employing ab initio quantum chemical techniques. With respect to silane and a hydride ion, a trigonal-bipyramidal form of SiH5(-) is found to be stable by 16.9 kcal/mol and a tetragonal-pyramidal form...
The GaAs(100) surface is modeled by using atomic clusters in order to study the effects of passivation with sulfur. Both the Ga- and the As-terminated surfaces are tied off with S atoms in a 2 {times} 1 reconstruction. The most stable structure is established on the basis of ab initio Hartree-Fock calculations. It is found that after ...
Energy Citations Database
The project began March 13, 2006, allocated for three years, and received a one year extension from March 13, 2009 to March 12, 2010. It has now completed 48 of 48 total months. The project was focused on using ab initio methods to gain insights into radi...
The electron transfer (ET) properties of 10- and 12-vertex carboranes are investigated by the ab initio Hartree-Fock method within the Marcus-Hush (MH) two-state model and the Koopman theorem (KT) approach. The calculated value of the ET coupling matrix e...
Ab initio molecular dynamics is used to compute the thermal conductivity of hydrogen at 80 g cm{sup -3} and temperature up to 800 eV. Pressures and ionic structure are compared with orbital-free calculations. Thermal conductivity is evaluated using the Kubo-Greenwood formula and is compared with models currently used in hydrodynamical ...
Techniques for applying ab-initio calculations to the analysis of atomic spectra are investigated, along with the relationship between the semi-empirical and ab-initio forms of Slater-Condon theory. Slater-Condon theory is reviewed with a focus on the ess...
In this work we show how the ab initio determination of van der Waals coefficients within time-dependent density functional theory can be used to build efficient and accurate atomistic models that describe the long-range interactions of proteins with other proteins and of proteins with semi-conducting surfaces. The ...
PubMed
The molecular cluster model approach for the description of processes at surface is presented. It involves using finite clusters which contain surface atoms interacting with atomic or molecular adsorbates. Accurate ab initio wavefunctions can be obtained ...
deviation (RMSD) to native fragments of up to 61 residues [10]. Using the ROSETTA program-RMSD ROSETTA simulation, but the central-resolution models for small single-domain proteins. Compared with other ab initio modeling methods such as ROSETTA
We have performed extensive ab initio and classical MD simulations of benzene in water in order to examine the unique solvation structures that are formed. Qualitative differences between classical and ab initio MD simulations are found and the importance of various technical simulation parameters is examined. Our ...
A model for the evolution of conduction and valence bands of IIIA-VA (InAs, GaAs, and InP) semiconductors under (001) biaxial strain is developed. The model is based on the ab initio calculations which take into account finite strain dependent relaxation of the reference levels. The results of ...
An analysis of the vibrational spectra of the bent triatomic molecules HCO and DCO has been performed using algebraic methods. A model based on coupled U(2) algebras has been proposed for the description of the vibrational spectrum of HCO. The vibron model, based on the U(4) Lie algebras, has then been applied for the calculation of the vibrational spectra ...
... AB-INITIO SIMULATION OF a/2110> ... 4. TITLE AND SUBTITLE AB-INITIO SIMULATION OF a/2110> SCREW DISLOCATIONS γ-TiAl 5c. ...
... ADP012740 TITLE: Ab Initio Study on Spin Polarization of III-V Compound Tips ... Ab initio study on spin polarization of III-V compound tips ...
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...
...with this part. The certificate shall be void ab initio for those vehicles causing the...issued, and the certificate may be deemed void ab initio. (C) The manufacturer...with this part. The certificate shall be void ab initio for those vehicles causing...
Code of Federal Regulations, 2010
The ab initio/classical free energy perturbation (ABC-FEP) method proposed previously by Wood et al. [J. Chem. Phys. 110, 1329 (1999)] uses classical simulations to calculate solvation free energies within an empirical potential model, then applies free energy perturbation theory to determine the effect of changing the empirical ...
There has been a significant progress in ab initio approaches to the structure of light nuclei. Starting from realistic two- and three-nucleon interactions the ab initio no-core shell model (NCSM) can predict low-lying levels in p-shell nuclei. It is a challenging task to extend ...
We present a combined computational and experimental study on structural and electric properties of recently synthesized heteroaromatic dyes and their simple aggregates. Ab initio and density functional theory calculations are carried out to investigate ground state and excited state properties along with their modulation induced by the solvent described ...
Results from several commonly used approximate methods of evaluating electrostatic interactions have been compared to the rigorous, nonexpanded electrostatic energies at both uncorrelated and correlated levels of theory. We examined a number of energy profiles for both hydrogen bonded and stacked configurations of the nucleic acid base pairs. We found that the penetration effects play an extremely ...
We demonstrate the existence of multiple converging sequences in the ab initio no-core shell model. By examining the underlying theory of effective operators, we expose the physical foundations for the alternative pathways to convergence. This leads us to propose a revised strategy for evaluating effective interactions for A-body ...
The potential energy surface for trimers of hydrogen fluoride is examined for multiple arrangements of the three-molecule cluster. Several established approaches to model the potential energy are examined, including a strictly pairwise additive potential, an established polarizable potential model, another, strictly three-body polarizable ...
... ADP023770. Title : ab-Initio Molecular Dynamics Simulations of Molten Ni-Based Superalloys. Descriptive Note : Conference paper. ...
... from federally funded research, testing and training ... agencies for Research Development Test and Evaluation ... Title : New AB Initio Based Density ...
... from federally funded research, testing and training ... for Research Development Test and Evaluation ... Title : Development of Ab-initio Multibody ...
... Ab initio Energies Calculated Using 3 ... of the Transition States (TS ... Descriptors : *TRANSITIONS, *MOLECULES, COMPUTATIONS, COMPARISON ...
... Abstract : Results are presented from ab initio quantum chemical calculations on the ground state potential energy surface for the open shell ...
... from federally funded research, testing and training ... and agencies for Research Development Test and Evaluation ... Title : An Ab Initio Study of Solid ...
... from federally funded research, testing and training ... agencies for Research Development Test and Evaluation ... Title : An AB Initio Study of Dimethyl ...
... Accession Number : ADA523968. Title : Ab-initio Simulations of Molten Ni Alloys. Descriptive Note : Journal article (preprint). ...
... Title : Ab-Initio Molecular Dynamics Simulations of Molten Ni-Based Superalloys. Descriptive Note : Conference paper (preprint). ...
... from federally funded research, testing and training ... for Research Development Test and Evaluation ... Title : Ab-Initio Molecular Dynamics Simulations ...
... We carried out ab-initio quantum chemical calculations on these energetic cyclic ethers and generated the electrostatic molecular potential contour ...
Ab initio quantum chemical techniques have been used to investigate weakly bund complexes of H20 and SO2. An energy gradient program was used to ...
... Accession Number : ADA351780. Title : Ab Initio and DFT Potential Energy Surfaces for Cyanuric Chloride Reactions. Descriptive Note : Final rept. ...
... Ab initio study on atomic structures and physical properties of CdSe quantum nanodots ... Figure 2. Diagram of covered nanodots. ...
... Title : Ab Initio Study on Atomic Structures and Physical Properties of CdSe Quantum Nanodots. Descriptive Note : Final rept. ...
... from federally funded research, testing and training ... agencies for Research Development Test and Evaluation ... Title : Ab Initio Study of the Structure ...
... Rydberg I 'Flu state. Demoulin and Jungen (1974) used an ab initio quantum chemical approach, but only at the SCF level ...
... moment has been cancelled a priori for the electronic transition as a function of R(CC), using ab initio quantum chemical techniques including state ...
... from federally funded research, testing and training ... and agencies for Research Development Test and Evaluation ... Title : Ab Initio Study of Ultracold ...
1 AB INITIO STUDIES ON HEXAVALENT PHOSPHORUS COMPOUNDS Ashley L. Wilson* Aberdeen High School Aberdeen, Maryland 21001 ...
... Accession Number : ADA436055. Title : Ab Initio Studies on Hexavalent Phosphorus Compounds. Descriptive Note : Conference paper. ...
... from federally funded research, testing and training ... agencies for Research Development Test and Evaluation ... Title : Ab Initio Relativistic Study of ...
... Accession Number : ADA440631. Title : Ab Initio Quantum Chemical Study of Electron Transfer in Carboranes. Descriptive Note : Journal article. ...
... Accession Number : ADA270577. Title : Ab Initio Potential Energy Surface for the H + OCS Reaction. Descriptive Note : Final rept. ...
... [2"- ARMY RESEARCH LABORATORY [C Ab Initio Potential Energy Surface for H + OCS Reactions: Extended Basis Sets ...
... Results of this study substantiate findings from an earlier quantum chemical study using a lower ... for (I) and (II) based on the earlier ab initio study. ...
... Ab initio direct trajectory simulation on hydrogen atom transfer in 7-azaindole in the electronic excited state with assist of water molecules ...
... from federally funded research, testing and training ... for Research Development Test and Evaluation ... Title : Ab Initio Direct Trajectory Simulation on ...
... Title : Ab Initio Calculation of Vibrational Circular Dichroism Spectra Using Accurate Post-Self-Consistent-Field Force Fields: trans-2,3 ...
... from federally funded research, testing and training ... for Research Development Test and Evaluation ... Title : Ab Initio Calculation of Intermolecular ...
... from federally funded research, testing and training ... agencies for Research Development Test and Evaluation ... Title : AB Initio Propagator Theory of ...
A theoretical model of Thomson scattering in a magnetized plasma, taking spatial dispersion into account, is developed ab initio. The resulting expressions allow thermal motion to be included in the description of the plasma and remain valid for frequenci...
This conference was held December 4--8, 1994 in Asilomar, California. The purpose of this meeting was to provide a forum for exchange of state-of-the-art information concerning the prediction of protein structure. Attention if focused on the following: comparative modeling; sequence to fold assignment; and ab initio folding.
Page 1. Page 2. Page 3. Page 4. Page 5. Page 6. Page 7. Page 8. Page 9. Page 10. Page 11. Page 12. Page 13. Page 14. Page 15. Page 16. Page ...
fidelity of the ReaxFF method to simulate phenol formaldehyde resin is performed by comparing the rdf from ReaxFF with ab-initio MD simulations at 300 K. ...
We describe an implementation of the benchmark ab initio electronic structure full configuration interaction model on the Intel Touchstone Delta. Its performance is demonstrated with several calculations, the largest of which (95 million configurations, 4...
The work done in this paper is based on our earlier work on developing an extended Miedema model and then using it to downselect potential alloy systems. Our approach is to closely couple the semi-empirical methodologies to more accurate ab initio methods...
... has been focused on Monte Carlo simulations of radiation damage in various systems to understand ab initio the mechanisms of physical and chemical events involved in the induction of ... ...
Rational design and advancement in materials science will ultimately rely on an atomic-scale understanding of the targeted functionality. Corresponding modeling must then address the behavior of electrons and the resulting interactions that govern the ele...
