... from federally funded research, testing and training ... for Research Development Test and Evaluation ... COMPENDIUM OF AB INITIO CALCULATIONS ...
DTIC Science & Technology
... from federally funded research, testing and training ... and agencies for Research Development Test and Evaluation ... Title : Ab Initio Calculations of the ...
... from federally funded research, testing and training ... for Research Development Test and Evaluation ... of Molecular Modelling and Ab initio Molecular ...
... 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 ... 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 ...
... from federally funded research, testing and training ... for Research Development Test and Evaluation ... Title : Ab-Initio Molecular Dynamics Simulations ...
... from federally funded research, testing and training ... agencies for Research Development Test and Evaluation ... Title : Ab Initio Study of the Structure ...
... from federally funded research, testing and training ... and agencies for Research Development Test and Evaluation ... Title : Ab Initio Study of Ultracold ...
... from federally funded research, testing and training ... agencies for Research Development Test and Evaluation ... Title : Ab Initio Relativistic Study of ...
... from federally funded research, testing and training ... for Research Development Test and Evaluation ... Title : Ab Initio Direct Trajectory Simulation on ...
... 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 ...
... agencies for Research Development Test and Evaluation ... Potentials of Mixed Systems: Testing the Lorentz ... Mixing Rules with Ab Initio Calculations. ...
... agencies for Research Development Test and Evaluation ... a detailed comparison between ab initio and ... configurations is performed, testing in this ...
... Abstract : Ab-initio quantum chemical investigations of the mechanism of cationic polymerization; Development, implementation testing of ...
We report elastic constant calculation and a "theoretical" tensile experiment on stoichiometric hydroxyapatite (HAP) crystal using an ab initio technique. These results compare favorably with a variety of measured data. Theoretical tensile experiments are performed on the orthorhombic cell of HAP for both uniaxial ...
PubMed
...from such establishment, become void ab initio if the device comprising such shipment...2) of this section shall become void ab initio with respect to the person who...or other media, the equipment, and the testing method or quality controls to be used...
Code of Federal Regulations, 2011
...procedures, activities, and testing facilities, including, but...certificate. (i) EPA may void ab initio a certificate for a vehicle...request. (ii) EPA may void ab initio a certificate for a...request. (iii) Any voiding ab initio of a certificate...
Code of Federal Regulations, 2010
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 planes. The results are explained by the fundamental ...
NASA Astrophysics Data System (ADS)
... from federally funded research, testing and training ... and agencies for Research Development Test and Evaluation ... in Ammonia from Ab Initio Wave ...
... from federally funded research, testing and training ... and agencies for Research Development Test and Evaluation ... a good fit to the ab initio data. ...
Strength and hardness of aluminum alloys can be substantially increased by alloying with Mg, Zn, Cu, Si, and other elements. The main drawback of Al alloys is their susceptibility to stress corrosion cracking, which is caused by alloying impurities segregated at grain boundaries. We investigated the embrittling and cohesion-enhancing effects of impurities on a ?5(012)[100] grain boundary in Al by ...
Reevaluating electron-phonon coupling strengths: Indium as a test case for ab initio and many Using indium as a test case, we investigate the accuracy of the electron-phonon coupling calculated, since for indium we find that can only be given to within approximately 10%. Indium is an ideal
E-print Network
Three sets of uniaxial tensile tests have been performed in situ in transmission electron microscopy/high-resolution electron microscopy on Cu nanowires (NWs) to accurately map out the sample size dependence of elastic strain limit. Atomic-resolution evidence was obtained for an exceedingly large recoverable strain (as much as 7.2%) that can be sustained ...
Ab-initio quantum chemical investigations of the mechanism of cationic polymerization; Development, implementation testing of theoretical procedures for prediction of crystal structures and densities; Ab-initio quantum chemical MODPOT/VRDDO/MERGE calculat...
National Technical Information Service (NTIS)
The Lorentz-Berthelot mixing rules are extensively used for estimating intermolecular potential parameters between pairs of non-identical molecules (ij) from those between pairs of identical molecules (ii and jj). Ab initio molecular calculations allow di...
We calculate ab initio values of tight-binding parameters for the f- electron metal Ce and various phases of Si, from local-density functional one-electron Hamiltonian and overlap matrix elements. Our approach allows us to unambiguously test the validity of the common minimal basis and two-center approximations as well as to determine ...
DOE Information Bridge
...production line and in-use testing programs to EPA. (c...Administrator may void such certificate ab initio. (d) When the Administrator denies, revokes, or voids ab initio a certificate of conformity...that makes the certificate void ab...
We have performed ab initio simulations to investigate the effect of carbon adatoms on the plastic deformation of carbon nanotubes. Under applied stress, the system spontaneously undergoes a Stone-Wales transformation catalyzed by the exchange of the adatom with a substrate atom. The unraveled mechanism reduces the barrier by a factor 3 to 5 and is the ...
An accurate and efficient molecular alignment technique is presented based on first principle electronic structure calculations. This new scheme maximizes quantum similarity matrices in the relative orientation of the molecules and uses Fourier transform techniques for two purposes. First, building up the numerical representation of true ab initio ...
PubMed Central
...Provisions § 211.110-1 Testing exemption. (a) A...Act. (b) No request for a testing exemption is required. ...section 11(d) of the Act, any testing exemption shall be void ab initio with respect to...
...Provisions § 205.5-1 Testing exemption. (a) A...Act. (b) No request for a testing exemption is required. ...section 11(d) of the Act, any testing exemption shall be void ab initio with respect to...
...Provisions § 204.5-1 Testing exemption. (a) A...Act. (b) No request for a testing exemption is required. ...section 11(d) of the Act any testing exemption shall be void ab initio with respect to...
Primary aluminum produced industrially by electrolysis inevitably contains some sodium which is an undesired impurity element in aluminum alloys as it promotes intergranular fracture. However, the physical origins of Na-induced intergranular embrittlement in aluminum are still unclear. This work provides a comprehensive investigation of the nature of the Na-induced grain-boundary embrittlement in ...
...must conduct production line testing to verify that the emission...because of) a production line testing failure, additional verification testing is not required. (i...of conformity may be voided ab initio for those engine...
...locomotive engines for which testing is required under this subpart...a certificate of conformity ab initio for a locomotive...adjustment, maintenance, or testing of such locomotive or engine...procedures, activities and testing facilities including,...
...is scheduled to undergo emissions testing, or which is undergoing emissions testing, or which has undergone emissions testing for purposes of emissions certification...Administrator may deem such certificate void ab initio. (5) In any...
...is scheduled to undergo emissions testing, or which is undergoing emissions testing, or which has undergone emissions testing for purposes of emissions certification...Administrator may deem such certificate void ab initio. (5) In any case...
On the basis of the pseudopotential plane-wave (PP-PW) method in combination with the local density functional theory (LDFT), complete stress-strain curves for the uniaxial loading and uniaxial deformation along the [001] and [111] directions, and the biaxial proportional extension along [010] and [001] for aluminium are obtained. During the uniaxial loading, certain general behaviours of the ...
The rigorous theory of ion mobilities recently developed by Viehland and Mason is used with experimental mobilities of Li ions in helium gas to test the ab initio interaction potential calculated for this system by Catlow, et al. The Catlow potential repr...
In this paper it is shown that the complex Shavitt functions Fn(z) can be interpolated in the same way as the real Shavitt functions Fn(x) in electronic structure theory. This greatly accelerates the evaluation of exchange integrals in a mixed Gaussian and plane-wave basis. Together with other approximations reported previously this extends applications of ab ...
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 ...
A new exchange-Coulomb semiempirical model potential energy surface for the He-N2 interaction has been developed. Together with two recent high-level ab initio potential energy surfaces, it has been tested for the reliability of its predictions of second-virial coefficients and bulk transport phenomena in binary mixtures of He and N2. ...
The interaction potential energy surface (PES) of H4 is of great importance for quantum chemistry as a test case for molecule-molecule interactions. It is also required for a detailed understanding of certain astrophysical processes, namely collisional excitation and dissociation of H2 in molecular clouds, at densities too low to be accessible experimentally. The 6101 ...
It has been known for a long time that Y ions segregate to the grain boundaries (GBs) in polycrystalline alumina with the beneficial effects of enhanced mechanical properties and increased creep resistance. No detailed microscopic theory exists to explain this so called 'Y-effect'. We provide a quantum mechanical explanation for this effect through a series of carefully designed ...
Energy Citations Database
... The work presented here makes use of state-of- validated mathematical criteria for predicting the-art AIMD simulations as a means for testing the ...
This final technical report summarizes research on application of ab initio quantum chemical techniques to enzyme inhibitors such as acetylcholinesterase. Computational techniques have been developed, tested and applied to (1) chemically related series of...
A modification of the SCF-MO-LCGO method is proposed in the form of a qualitative ab initio method. Naphthalene is treated as a test case; good agreement between calculated and experiemental results is obtained. The capabilities of the method for quantum-chemical calculations are discussed.
A simple procedure is described for estimating the effective errors in molecular energies calculated by ab initio methods with respect to use of the latter in studies of chemical reactions. The procedure is illustrated by application to the STO-3G, 3-21G,...
...MARINE SPARK-IGNITION ENGINES Manufacturer Production Line Testing Program § 91.501 Applicability. (a) The requirements...this waiver. Failure to do so by the manufacturer will void ab initio the applicable certificate of conformity....
Using indium as a test case, we investigate the accuracy of the electron-- phonon coupling calculated with state-of-the-art ab initio and many-body theory methods. The ab initio calculations --- where electrons are treated in the local-density approximation, and phonons and the ...
Using indium as a test case, we investigate the accuracy of the electron-phonon coupling calculated with state-of-the-art ab initio and many-body theory methods. The ab initio calculations-where electrons are treated in the local-density approximation, and phonons and the electron-phonon ...
Born-Oppenheimer ab initio QM/MM molecular dynamics simulation with umbrella sampling is a state-of-the-art approach to calculate free energy profiles of chemical reactions in complex systems. To further improve its computational efficiency, a mass-scaling method with the increased time step in MD simulations has been explored and ...
... This study involves: Ab-initio crystal orbitals and polymer orbitals; Ab-initio coupled cluster program; Ab-initio quantum chemical calculations and ...
Using the coreless Hartree-Fock (CHF) pseudopotential approach we have generated pseudopotentials for the atoms K through Zn. Atomic calculations indicate that excitation energies and orbital energies using these pseudopotentials are in excellent agreement with ab initio Hartree-Fock calculations. Optimized small basis sets for use with these ...
Mass tensor molecular dynamics method was first introduced by Bennett [J. Comput. Phys. 19, 267 (1975)] for efficient sampling of phase space through the use of generalized atomic masses. Here, we show how to apply this method to ab initio molecular dynamics simulations with minimal computational overhead. Test calculations on liquid ...
Ab initio ballistic conductance with spin-orbit coupling: Application to monoatomic wires Andrea Phys. Rev. B 59, 2267 1999 for calculating the ballistic conductance of open quantum systems within it to deal with ballistic transport in the presence of spin-orbit coupling. As a test case, we present
We have developed an ab initio path integral molecular dynamics method based on the fragment molecular orbital method. This �FMO-PIMD� method can treat both nuclei and electrons quantum mechanically, and is useful to simulate large hydrogen-bonded systems with high accuracy. After a benchmark calculation for water monomer, water trimer and glycine ...
We present a new linear scaling ab initio total energy electronic structure calculation method based on the divide-and-conquer strategy. This method is simple to implement, easily to parallelize, and produces very accurate results when compared with the direct ab initio method. The method has been ...
We present full-dimensional potential energy surfaces (PESs) for hydrated chloride based on the sum of ab initio (H(2)O)Cl(-), (H(2)O)(2), and (H(2)O)(3) potentials. The PESs are shown to predict minima and corresponding harmonic frequencies accurately on the basis of comparisons with previous and new ab initio ...
The structure and reactions of light nuclei represent fundamental and formidable challenges for microscopic theory based on realistic strong interaction potentials. Several ab initio methods have now emerged that provide nearly exact solutions for some nuclear properties. The ab initio no core shell model (NCSM) ...
We have simulated exchange of inner-sphere and bulk water molecules for different sizes of Al3+(aq) clusters, Al(H2O)63+ + nH2O for n = 0, 1, 6, or 12, with ab initio and molecular dynamics simulations, in order to understand how robust the ab initio method is for identifying hydrolytic reaction pathways of ...
In this paper, we present our ab-initio study on energy configurations, minimum energy path (MEP), and migration energy for neutral indium diffusion in a uniaxial and biaxial tensile strained {100} silicon layer. Our ab-initio calculation of the electronic structure allowed us to figure out transient atomistic configurations during the ...
... Accession Number : ADA219907. Title : An Ab Initio Study of the Geometry and Rotational Barrier of 4- Phenylimidazole. ...
... 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,. ...
We report the results of numerical simulations of random, three-dimensional, periodic, tetrafunctional networks in response to a volume-preserving tensile strain. For the intranode force, we use a polynomial fit to a purely enthalpic ab initio force extension curve for extended polyisoprene. The simulation includes a relaxation ...
We present ab initio calculations of the internal C-C bond dissociation curve for single molecules of (cis-1,4) polyisoprene and polybutadiene. We define "bond rupture" as that point on the reaction coordinate where the unrestricted Kohn-Sham, or diradical, solution falls below the restricted, or closed-shell, solution. Using this definition, we find that ...
We present ab initio calculations of the internal C-C bond dissociation curve for single molecules of (cis-1,4) polyisoprene and polybutadiene. We define ``bond rupture'' as that point on the reaction coordinate where the unrestricted Kohn-Sham, or diradical, solution falls below the restricted, or closed-shell, solution. Using this definition, we find ...
We present ab initio calculations of the internal C-C bond dissociation curve for single molecules of (cis 1,4) polyisoprene, polybutadiene, and polyethylene, all of comparable length. We define 'bond rupture' as that point on the reaction coordinate where the unrestricted Kohn-Sham, or diradical, solution falls below the restricted, or ...
Time-dependent density functional theory (TD-DFT) and correlated ab initio methods have been applied to the electronically excited states of vitamin B12 (cyanocobalamin or CNCbl). Different experimental techniques have been used to probe the excited states of CNCbl, revealing many issues that remain poorly understood from an electronic structure point of ...
A new method called adaptive force matching (AFM) has been developed that is capable of producing high quality force fields for condensed phase simulations. This procedure involves the parametrization of force fields to reproduce ab initio forces obtained from condensed phase quantum-mechanics/molecular-mechanics (QM/MM) calculations. During the procedure, ...
Conventional density functional theory (DFT) fails for materials with strongly correlated electrons, such as late transition metal oxides. Large errors in the intra-atomic Coulomb and exchange interactions are the source of this failure. The DFT+U method has provided a means, through empirical parameters, to correct these errors. Here, we present a systematic ab ...
We report full-dimensional, ab initio potential energy and dipole moment surfaces, denoted PES and DMS, respectively, for arbitrary numbers of water monomers. The PES is a sum of 1-, 2-, and 3-body potentials which can also be augmented by semiempirical long-range higher-body interactions. The 1-body potential is a spectroscopically accurate monomer ...
First principle ab initio molecular dynamics simulations of the Car-Parrinello type have proved to be of invaluable help in understanding the microscopic mechanisms of chemical bonding both in solid state physics and in structural biophysics. In this work we present as test cases the study of the Cu coordination mode in two especially ...
In this paper, we further develop the molecular fractionation with conjugate caps (MFCC) scheme for quantum mechanical computation of DNA-ligand interaction energy. We study three oligonuclear acid interaction systems: dinucleotide dCG/water, trinucleotide dCGT/water, and a Watson-Crick paired DNA segment, dCGT/dGCA. Using the basic MFCC approach, the nucleotide chains are cut at each phosphate ...
The mass-dependent equilibrium stable isotope fractionation between different materials is an important geochemical process. Here we present an efficient method to compute the isotope fractionation between complex minerals and fluids at high pressure, P, and temperature, T, representative for the Earth's crust and mantle. The method is tested by computation of the equilibrium ...
We have developed new force field and parameters for copper(I) and mercury(II) to be used in molecular dynamics simulations of metalloproteins. Parameters have been derived from fitting of ab initio interaction potentials calculated at the MP2 level of theory, and results compared to experimental data when available. Nonbonded parameters for the metals ...
Methodology is discussed for mixed ab initio quantum mechanics/molecular mechanics modeling of systems where the quantum mechanics (QM) and molecular mechanics (MM) regions are within the same molecule. The ab initio QM calculations are at the restricted Hartree-Fock level using the pseudospectral method of the ...
In this project we have proposed several mechanisms for radiation damage and recently radiation protection to DNA and its constituents, and have detailed a series of experiments utilizing electron spin resonance spectroscopy, HPLC, GC-mass spectroscopy and ab initio molecular orbital calculations to test the proposed mechanisms. In ...
Absolute cross sections have been determined following single neutron knockout reactions from 10Be and 10C at intermediate energy. Nucleon density distributions and bound-state wave function overlaps obtained from both variational Monte Carlo (VMC) and no core shell model (NCSM) ab initio calculations have been incorporated into the theoretical description ...
Absolute cross sections have been determined following single neutron knockout reactions from {sup 10}Be and {sup 10}C at intermediate energy. Nucleon density distributions and bound-state wave function overlaps obtained from both variational Monte Carlo (VMC) and no core shell model (NCSM) ab initio calculations have been incorporated into the theoretical ...
Absolute cross sections have been determined following single neutron knockout reactions from Be10 and C10 at intermediate energy. Nucleon density distributions and bound-state wave function overlaps obtained from both variational Monte Carlo (VMC) and no core shell model (NCSM) ab initio calculations have been incorporated into the theoretical description ...
We employ recent flexible ab initio potential energy and dipole surfaces [Y. Wang, X. Huang, B. C. Shepler, B. J. Braams, and J. M. Bowman, J. Chem. Phys. 134, 094509 (2011)] to the calculation of IR spectra of the intramolecular modes of water clusters. We use a quantum approach that begins with a partitioned normal-mode analysis of perturbed monomers, ...
Three-dimensional low-resolution models of the biochemically and biotechno- logically significant enzyme cellobiose dehydrogenase (CDH) were predicted by advanced modeling approaches based on experimental one-dimensional low-resolution small-angle x-ray scattering (SAXS) data. In particular, the ab initio modeling program DAMMIN by Svergun was used to ...
Structure determination of a novel macromolecular complex via single-particle electron microscopy depends upon overcoming the challenge of establishing a reliable 3-D reconstruction using only 2-D images. There are a variety of strategies that deal with this issue, but not all of them are readily accessible and straightforward to use. We have developed a "toolbox" of ab ...
Structure determination of a novel macromolecular complex via single-particle electron microscopy depends upon overcoming the challenge of establishing a reliable 3-D reconstruction using only 2-D images. There are a variety of strategies that deal with this issue, but not all of them are readily accessible and straightforward to use. We have developed a �toolbox� of ab ...
...production line or in-use testing. Credits may be used to allow...family failing production line testing if the manufacturer elects to...must conduct production line testing to verify that the emission...of conformity may be voided ab initio for those engine...
...SPARK-IGNITION ENGINES In-Use Testing and Recall Regulations ...of the Manufacturer In-use testing program set forth in §§ 91...of the Manufacturer In-use testing program set forth in sections...by the manufacturer will void ab initio the certificate...
...manufacturer production line testing or SEA failure, credits may...the case of production line testing a manufacturer may revise the FEL based upon production line testing results obtained under subpart...of conformity may be voided ab initio pursuant to §...
...Selective Enforcement Audit testing under 40 CFR part 86, subpart...Enforcement Audit, and recall testing by the Agency, both the cold-start...family(ies) being voided ab initio plus any applicable civil...with the Evaporative Emission Testing implementation schedules...
...be updated yearly through the testing of production durability data...affected engine families void ab initio. (e) Alternative...them independently. Vehicle testing for the purpose of determining...deterioration factors may include the testing of durability vehicles...
A quantum mechanical investigation of the vibrational and rotational deactivation of NO(+) in collisions with He atoms in the cold and ultracold regime is presented. Ab initio potential energy calculations are carried out at BCCD(T) level and a new global 3D potential energy surface (PES) is obtained by fitting ab ...
A quantum mechanical investigation of the vibrational and rotational deactivation of NO+ in collisions with He atoms in the cold and ultracold regime is presented. Ab initio potential energy calculations are carried out at BCCD(T) level and a new global 3D potential energy surface (PES) is obtained by fitting ab ...
In this paper the authors show that functional groups identified previously from ab initio molecular orbital calculations lead to better UNIFAC predictions of vapor --- liquid equilibrium, especially for mixtures involving molecules in which proximity effects are important. The authors also find that, for the functional groups we have defined, in many ...
We investigate the capabilities of dynamic compression by intense heavy ion beams to yield information about the high pressure phases of hydrogen. Employing ab initio simulations and experimental data, a new wide range equation of state for hydrogen that covers solid, fluid, gas and plasma phases has been constructed for our hydrodynamic simulations. The ...
We have tested approaches for molecular-dynamics simulations of the ion properties in high-energy-density matter. The scheme incorporates quantum corrections within the potentials used in the classical molecular-dynamics simulation. Thus, a significantly larger number of particles in the simulation box as in ab initio simulations can ...
An overview of the parallel algorithms for ab initio molecular dynamics (AIMD) used in the NWChem program package is presented, including recent developments for computing exact exchange. These algorithms make use of a two-dimensional processor geometry proposed by Gygi et al for use in AIMD algorithms. Using this strategy, a highly scalable algorithm for ...
Vibrational eigenfunctions are calculated on-the-fly using semiclassical methods in conjunction with ab initio density functional theory classical trajectories. Various semiclassical approximations based on the time-dependent representation of the eigenfunctions are tested on an analytical potential describing the chemisorption of CO ...
Bond orders and valence indexes of atoms were calculated from ab initio wave functions using the definition suggested by Mayer. Changes of these quantities were investigated under conditions occurring in chemical reactions. Calculations were performed to reveal the dependence of bond orders on bond length. The results are compared with Pauling's ...
Atom-surface potentials entering the calculations of fast atom scattering at surfaces are often taken to be purely repulsive and parameterized by variants of the ZBL potential. However, such surface potentials derived from pairwise superpositions of binary potentials fail to reproduce recent rainbow scattering measurements performed for various atomic projectiles above different faces of ...
We demonstrate how a limited number of ab initio calculations in combination with a simple Debye model can predict a concentration- and temperature-dependent mixing enthalpy for a binary system. Fe-Mo is taken as a test case, and our predictions are compared with phase diagram information and a recently measured heat of solution for Mo ...
We present an ab initio study of the relaxations introduced in TiO (2) when a Cd impurity substitutes a Ti atom and an experimental test of this calculation by a perturbed-angular-correlation (PAC) measurement of the orientation of the electric-field gradient (EFG) tensor at the Cd site. The ab ...
Quasirelativistic and nonrelativistic energy adjusted ab initio pseudopotentials for the elements Hg through Rn are presented together with corresponding optimized valence basis sets. Core-valence correlation is accounted for by semiempirical polarization potentials. Corrections to the point charge repulsion in the core-nucleus interaction for subsequent ...
Ab initio molecular orbital methods were applied to screening tests of the organometallic source materials suitable for the photo-assisted low-temperature growth of stoichiometric epitaxial films of group-III nitrides. The molecular properties of dimethylgalliumnitrene ((CH3)2GaN), dimethylaluminumnitrene ((CH3)2AIN), and ...
The self-consistent cluster-embedding (SCCE) calculation method reduces the computational effort from M3 to about M1 (M is the number of atoms in the system) with unchanged calculation precision. So the ab initio, all-electron calculation of the electronic structure and biological function of protein molecule becomes a reality, which will promote new ...
The self-consistent cluster-embedding (SCCE) calculation method reduces the computational effort from M3 to about M1 (M is the number of atoms in the system) with precise calculations. Thus the ab initio, all-electron calculation of the electronic structure and biological function of protein molecule has become a reality, which will promote new proteomics ...
Ab initio density functional theory (DFT) calculations have been performed to examine various factors which may influence the ideal strength, namely multiaxial loading condition and structure with low symmetry. First, the effect of normal stress on the ideal shear strength (ISS) in covalent crystals, Si, C, Ge and SiC, was evaluated. It was found that the ...
We have tested a new and general approach for the theoretical study of unimolecular decomposition. By combining the power of the ab initio molecular dynamics (MD) and ab initio molecular orbital (MO) methods, our approach requires no prior experimental knowledge or intuitive assumptions about ...
Correlated ab initio wave function calculations using MP2/aug-cc-pVTZ model chemistry have been performed for three test sets of gas phase saccharide conformations to provide reference values for their relative energies. The test sets consist of 15 conformers of alpha and beta-D-allopyranose, 15 of ...
Technology Transfer Automated Retrieval System (TEKTRAN)
Ab initio study reveals that strain can influence graphene's ballistic conductance substantially; however, the effect of biaxial strain is significantly different from that of hydrostatic strain. For hydrostatic strain, tension increases conductance while compression decreases conductance. In contrast, when biaxial compressive strain is applied along the ...
Face centered cubic metals deform mainly by propagating partial dislocations generating planar fault ribbons. How do metals deform if the size is smaller than the fault ribbons? We studied the elongation of Au and Pt nanorods by in situ electron microscopy and ab initio calculations. Planar fault activation barriers are so low that, for each temperature, a ...
To obtain a deeper understanding of the mechanism of plastic deformation and failure in superhard nanocomposites and heterostructures we studied, by means of the ab initio density functional theory, the stress-strain response and the change of the electronic structure during tensile and shear deformation of a prototype interfacial ...
Nanometer thin intergranular glassy films (IGFs) form in polycrystalline ceramics during sintering at high temperatures. The structure and properties of these IGFs are significantly changed by doping with rare earth elements. We have performed highly accurate large-scale ab initio calculations of the mechanical properties of both undoped and Yittria doped ...
... 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...
In this work, we introduce a new analytical form based on the q-exponential function to build three-dimensional reactive surfaces. The quality of this new function is tested by fitting the ab initio potential energy surface (PES) to the ground state Na+HF reaction. The thermal rate constant and reactive probabilities were determined ...
We introduce a simple local atomic structure optimization algorithm which is significantly faster than standard implementations of the conjugate gradient method and often competitive with more sophisticated quasi-Newton schemes typically used in ab initio calculations. It is based on conventional molecular dynamics with additional velocity modifications ...
The profiles of the potential of mean force for the Cl- - H3O+ pair, as predicted by two ab initio models, are determined by constraint molecular dynamics simulation at a near-critical condition. The corresponding association constants are then determined and compared with that from ...
Most of the effort during the past year has been applied to continuing our systematic study of the hyperfine (hfs) and spin-rotation interactions in the calcium monohalide family of radicals. The work is now about 75% complete. The systematic, high-precision measurements will ultimately enable theorists to test the quality of wave functions obtained in ab ...
The goal of this work is to illustrate how we can validate the results of quantum-mechanical calculations at different levels of theory by careful analysis of the INS spectra. We have carried out this procedure for different azines: 1,3,5-triazine (s-triazine), trichloro-s-triazine and 1,4-diazine (pyrazine) with satisfactory results.
Both the no-core shell model and the effective interaction hyperspherical harmonic approaches are applied to the calculation of different response functions to external electromagnetic probes, using the Lorentz integral transform method. The test is performed on the four-body nuclear system, within a simple potential model. The quality of the agreement in the various cases is ...
Coherent anti-Stokes Raman spectroscopy (CARS) is combined with high-resolution interferometry to measure the absolute Raman shift of the Q(2) vibrational line in D(2). The preliminary value found is 2987.237(1) +/- 0.001 cm(-1). Such precision is essential for the testing of ab initio energy-level calculations for the hydrogen ...
Coherent anti-Stokes Raman spectroscopy (CARS) is combined with high-resolution interferometry to measure the absorlute Raman shift of the Q (2) vibrational line in D/sub 2/. The preliminary value found is 2987.237/sub 1/ +- 0.001 cm/sup -1/. Such precision is essential for the testing of ab initio energy-level calculations for the ...
...86.090-8, 86.090-9, and 86.091-10 being voided ab initio plus any applicable civil penalties for failure to submit...Administrator to determine compliance with the Evaporative Emission Testing implementation schedules of §§ 86.096-8,...
... ADP023770. Title : ab-Initio Molecular Dynamics Simulations of Molten Ni-Based Superalloys. Descriptive Note : Conference paper. ...
... 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 ...
... Title : Ab-Initio Molecular Dynamics Simulations of Molten Ni-Based Superalloys. Descriptive Note : Conference paper (preprint). ...
... 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 ...
NASA Website
... 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. ...
... 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 ...
... 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 ...
... Title : Ab Initio Calculation of Vibrational Circular Dichroism Spectra Using Accurate Post-Self-Consistent-Field Force Fields: trans-2,3 ...
... Title : AB Initio Study of the Electronic Magnetic Circular Dichroism ... functions are determined using as initio quantum chemical techniques including ...
