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 assessment of ...
DOE Information Bridge
Quantum mechanical-based (or ab initio) methods are used to predict the stability properties of materials although their application is limited to relatively simple systems in terms of structures and number of alloy components. However thermodynamics of c...
National Technical Information Service (NTIS)
This study involves: Ab-initio crystal orbitals and polymer orbitals; Ab-initio coupled cluster program; Ab-initio quantum chemical calculations and electrostatic molecular potential contour maps for cationic polymerization; Prediction of crystal density;...
... predicting known experimental molecular properties as well as properties predicted by other ab initio studies. Quantum chemical calculations are ...
DTIC Science & Technology
NIST Computational Chemistry Comparison and Benchmark Database (Web, free access)�� The NIST Computational Chemistry Comparison and Benchmark Database is a collection of experimental and ab initio thermochemical properties for a selected set of molecules. The goals are to provide a benchmark set of molecules for the evaluation of ...
National Institute of Standards and Technology Data Gateway
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...
the possible existence of high mass neutron star observations favors a stiff EoS. Ab initio calculations initio calculations of the nuclear many�body problem predict a density and isospin behavior of the Eo. The predictive power of such density functionals at supra�normal densities is ...
E-print Network
... Abstract : The objectives of this work which were fulfilled were to (1) use high level ab initio molecular orbital theory to predict the structures and ...
Jun 16, 2011 ... The reactivity of a wide variety of phenolic compounds with formaldehyde was investigated using semi-empirical and ab initio computational ...
Treesearch
... 31,37,38). A recent theoretical ab initio quantum mechanics study predicts that the cysteinyl-FMN adduct may ... ...
NBII National Biological Information Infrastructure
Such trained functions can then be used either for {\\em ab-initio} prediction or ... Category 3: Optimization Software and Modeling Systems (Parallel Algorithms ) ...
... Project Manager ... Ab Initio Molecular Orbital Theory, Stability Predictions for N5 ... and Experimental Evidence for the Instability of N5 ...
... Although both compounds belong to the same chalcopyrite family, the nature of dominant acceptors is predicted to be different. ...
... 10 shows that the bond angles are also predicted more accurately for Cl20 than those of the other crystals in this study. We observe angle errors ...
For some simple, but nontrivial molecular systems, the interaction potentials are now well determined from ab initio electronic structure calculations ...
NASA Website
... Abstract : Electronic structure calculations using theoretical methods based on the linked-diagram theorem are reported for a series of dissociation ...
... This study involves: Ab-initio crystal orbitals and polymer orbitals; Ab-initio coupled cluster program; Ab-initio quantum chemical calculations and ...
The rotational mechanism of the NH{sub 4}{sup +} ion in water is analyzed by using both semiempirical (AM1) and ab initio (6-31G* SCF level) methods. AM1 predicts rapid rotation at any degree of first solvent shell hydration from n = 1-6. These results are considered artifactual since AM1 favors ion-water structures of a type not found ...
Energy Citations Database
In this review we present the techniques of ab initio molecular dynamics simulation improved to its current stage where the analysis of existing processes and the prediction of further chemical features and real-world processes are feasible. For this reason we describe the relevant developments in ab ...
PubMed
The comprehensive study of the ab initio pair potentials and prediction of properties for acetonitrile and methanol [J. Chem. Phys. 116, 7627 (2002), preceding paper] is extended to examine the vapor-liquid equilibria of their mixture. An ab initio pair interaction potential is developed for ...
NASA Astrophysics Data System (ADS)
Quantum mechanical-based (or ab initio) methods are used to predict the stability properties of materials although their application is limited to relatively simple systems in terms of structures and number of alloy components. However thermodynamics of complex multi-component alloys requires a more versatile approach afforded within ...
Contents: Ab-initio quantum chemical investigations of the mechanism of cationic polymerization; Development of theoretical procedures for prediction of crystal structures and densities; Ab-initio quantum chemical MODPOT/VRDDO/MERGE calculations on nitro-...
- tion was at best able to produce reasonable struc- tures for only very small alpha-helical proteins. Acad. Sci. USA 97(21), 11221�11226. Holm, L., and Sander, C. (1995) Dali: A network tool for proteinFunctional Inferences from Blind ab Initio Protein Structure Predictions Richard Bonneau, Jerry
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...
A classical Lennard-Jones potential is derived from a fit to the ab initio energies obtained from an all-electron mixed-basis calculation for methane in zeolite LTA. The potential predicts the heat of adsorption, adsorption isotherm, and self-diffusivity of methane in excellent agreement with experiment. This study suggests, for the ...
The methodology of nonempirical ab initio quantum mechanical calculations is reviewed as applied to the field of mineral surface chemistry and water-rock geochemical kinetics. The ab initio treatment of adsorption deals with the covalent forces between surface atoms and molecules either in solution or in the gas ...
... 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,. ...
isomer. Ab initio calculations also were performed to aid in the spectral assignments for neopentyl, t which were based on extensive quantum-chemical calculations. Since there are approximately 170 stable in C5H11O2, rather than needing to rely on ab initio calculations to make predictions
The electric dipole transition moment has been cancelled a priori for the electronic transition as a function of R(C-C), using ab initio quantum chemical techniques including state averaged, complete active space MCSCF and multireference CI. The transitio...
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.
Molecular orbital calculations have been carried out on a sequence of HXYPOH molecules with X and Y = H, CH, NH2, OH, OCH3, and F. The molecular structures are predicted with the STO-2G* basis set. For the prediction of energies of isomerization to XYPOH ...
The lattice constants and cohesive energies of some possible metastable Cu-W compounds are obtained by ab initio calculation and the formation of a metastable phase at Cu75W25 is predicted for the equilibrium immiscible Cu-W system. The prediction is in agreement with the fact that a metastable hcp phase was indeed ...
... Title : AB Initio Study of the Electronic Magnetic Circular Dichroism ... functions are determined using as initio quantum chemical techniques including ...
For the equilibrium immiscible Fe-Cu system, ab initio calculations using the projector augmented wave method identify the relatively stable structures of the metastable Fe25Cu75 and Fe50Cu50 alloys to be both of fcc and determine their corresponding lattice constants and cohesive energies. Some of the ab initio ...
Due to recent advances in methods and computers, the accuracy of ab calculations has reached a point
NASA Technical Reports Server (NTRS)
... The work presented here makes use of state-of- validated mathematical criteria for predicting the-art AIMD simulations as a means for testing the ...
The main goals of this program have been to develop new, more effective methods for performing accurate ab initio electronic structure calculations and to use these methods for the prediction of molecular structure, bonding and reactivity, especially for ...
Assisted by prior ab initio correlated predictions of the vibrational spectral, the first experimental observation of the H2-BH3 complex was recently reported by Tague and Andrews (TA). However, H2-BH3 has been calculated to have Cs symmetry, following th...
The requirements for very accurate ab initio quantum chemical prediction of dissociation energies are examined using a detailed investigation of the nitrogen molecule. Although agreement with experiment to within 1 kcal/mol is not achieved even with the m...
The main goals in the previous grant period have been to develop new, more effective methods for performing accurate ab initio electronic structure calculations and to use these methods for the prediction of molecular structure, bonding and reactivity, es...
The main goals of this program have been to develop new, more effective methods for perform in accurate ab initio electronic structure calculations and to use these methods for the prediction of molecular structure, bonding and reactivity, especially for ...
The objectives of this work which were fulfilled were to (1) use high level ab initio molecular orbital theory to predict the structures and energies of potential energetic molecules and to guide the synthesis of the more promising candidate molecules, (2...
Ab initio molecular orbital theory is used to characterize a series of metal-substituted benzene and cyclopentadiene structures, with the heteroatom taken from the block in the periodic table bounded by groups IV-VI and periods 2-5. Structures are predict...
The neutralization-reionization mass spectra of alkane radical ions indicate significant differences between the structures and geometries of alkane molecules and their molecular ions, confirming recent ab initio predictions. Ionic isomers that are indist...
Theoretical heats of formation at 298 K for several alkylsilanes, predicted at the MP2/6-31G(d) level of theory, are compared with recently obtained experimental and additivity values. Excellent agreement is obtained between the ab initio and additivity v...
... Title : Enthalpies of Formation of Gas Phase N3, N3(-), N3(+), and N5(-) from Ab Initio Molecular Orbital Theory, Stability( Predictions for N5(+) N3 ...
The fundamental nature of the research was exemplified by ab-initio predictions of the friction coefficient of single crystal diamond sliding against its mating diamond plane, and molecular dynamics calculations on single crystal calcium fluoride and bari...
The predicted high pressure superionic phases of water and HF are investigated via ab initio molecular dynamics. These phases could potentially be achieved through either static compression with heating or through shock compression. We study water at dens...
For the first time we calculate {ital ab} {ital initio} values of the asymmetry parameter {beta} for double photoionization and obtain agreement with experiment. The suggestion that the measurements do not agree with the Wannier predictions of Greene and Huetz {ital et} {ital al}. is shown not to be substantiated by our calculations.
Ga- and As-terminated GaAs(100) surfaces are studied through first-principles density-functional pseudopotential calculations of the energies of surfaces with different stoichiometries and reconstructions. We predict structural transitions as a function of Ga and As chemical potentials within an experimentally accessible range which is shown to be fixed by the bulk energies of ...
The authors present a newly developed, ab-initio, self-consistent procedure for predictive calculations of electronic and related properties of ferroelectric materials. Known as the Bagayoko, Zhao, and Williams (BZW) procedure, this approach resolves the long-standing disagreement between experimental and theoretical conduction bands, in general, and band ...
We study the effect of the splitting of neutron and proton effective masses with isospin asymmetry on the properties of the Skyrme energy density functional. We discuss the ability of the latter to predict observables of infinite matter and finite nuclei, paying particular attention to controlling the agreement with ab initio ...
There is interest in the optical properties of ions in insulating glasses for various applications. This paper addresses the task of predicting optical properties of ions in glass from first principles given only the physics of the constituent atoms. The prospects for developing such ab initio-computation procedures are gleaned from ...
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 ...
Combined ab initio and micromagnetic simulations are carried out to build up a direct relationship between critical switching current Jc and geometric structure (in-plane lattice constant a and film thickness) of FePt in magnetic tunnel junctions. Ab initio calculations predict that the strain ...
Solid State Nuclear Magnetic Resonance (NMR) is a powerful tool in crystallography when combined with theoretical predictions. So far, empirical calculations of spectra have been employed for an unambiguous identification. However, many complex systems are outside the scope of these methods. Our implementation of ultrasoft and projector augmented wave pseudopotentials within ...
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. ...
A biased potential molecular dynamics simulation approach, accelerated molecular dynamics (AMD), has been implemented in the framework of ab initio molecular dynamics for the study of chemical reactions. Using two examples, the double proton transfer reaction in formic acid dimer and the hypothetical adiabatic ring opening and subsequent rearrangement ...
Recent accurate observations [1] of collision-induced absorption (CIA) in the nitrogen and oxygen fundamentals pointed at the existence of the minimum in its integrated intensity temperature variation. This work aims at simulation of the CIA intensity in N2 using quantum chemical complete potential energy and dipole surfaces for N2-N2 system. The absolute magnitude of CIA intensity was found to be ...
Ab initio molecular orbital calculations on the structure and stability of the nitrate and sulfate complexes of uranyl (UO{sub 2}{sup 2+}) and plutonyl (PuO{sub 2}{sup 2+}) using effective core potentials are reported. It is found that the binding energy of sulfate is greater than that of nitrate to both uranyl and plutonyl, with a slight preference for ...
The methodology of ab initio molecular dynamics, wherein finite-temperature dynamical trajectories are generated by using forces computed �on the fly� from electronic structure calculations, has had a profound influence in modern theoretical research. Ab initio molecular dynamics allows chemical processes in ...
PubMed Central
We have carried out self-consistent reaction field (SCRF) calculations on the bacteriochlorophyll (BChl) and bacteriopheophytin (BPh) molecules at the Hartree-Fock level using the ab initio electronic structure code PSGVB together with an accurate numerical Poisson-Boltzmann solver. These are by far the largest ab ...
We present pair potentials for fluorinated methanes and their dimers with CO2 based on ab initio potential energy surfaces. These potentials reproduce the experimental second virial coefficients of the pure fluorinated methanes and their mixtures with CO2 without adjustment. Ab initio calculations on trimers are ...
Conformations of trimethoxymethylsilane were studied using matrix isolation infrared spectroscopy and ab initio computations. Trimethoxymethylsilane was trapped in both argon and nitrogen matrixes using heated nozzle effusive sources and a supersonic jet source, in an effort to alter the conformational population in the matrix. Ab ...
The low-temperature parts of phase diagrams for the quasibinary and quasiternary semiconductors of AIIIBV type in the Al/Ga/In/Sb system were calculated based on the ab initio calculations without employing any experimental information. Via global exploration of the enthalpy landscapes for many different compositions in these systems, candidates for ...
The methodology of ab initio molecular dynamics, wherein finite-temperature dynamical trajectories are generated by using forces computed "on the fly" from electronic structure calculations, has had a profound influence in modern theoretical research. Ab initio molecular dynamics allows chemical processes in ...
... 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 calculation with the density functional theory and plane-wave bases is carried out for stepped Si(111)?2�1 surfaces that were predicted in a cleavage simulation by the large-scale (order-N) electronic structure theory (T. Hoshi, Y. Iguchi and T. Fujiwara, Phys. Rev. B 72 (2005) 075323). The present ...
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 challenging task to extend ...
EGPred is a Web-based server that combines ab initio methods and similarity searches to predict genes, particularly exon regions, with high accuracy. The EGPred program proceeds in the following steps: (1) an initial BLASTX search of genomic sequence against the RefSeq database is used to identify protein hits with an E-value <1; ...
THRlM CYANIDE R. ESSERS, J. TENNYSON and P.E.S. WORMER Insruule of 77reorerrcal Uwmisrry. Universrry of Nijmegen that potassium cyamde has a triangular shape. This finding has been supported by ab initio SCF calcula- tions [I-4]. Tbe ab initio calculations predict that sodium cyanide is also ...
The 1H NMR chemical shift in deprotonated water dimer H3O2- has been studied by ab initio path integral simulation. The simulation predicts that the isotropic shielding of hydrogen-bonded proton increases as a function of temperature by about 0.003 ppm/K. This change is about an order of magnitude larger than that of the ...
By means of solid-state linear-dichroic infrared (IR-LD) spectroscopy the stereo-structures of dipeptides methionyl-histidine (Met-His) and histidyl-methionine (His-Met) are predicted, accompanied with a detailed experimental IR-characteristic bands assignment. The experimental results are compared and confirmed with theoretical structural ones, obtained by ...
We have measured the dc Stark shift of the 6S-->7S transition in atomic cesium using laser spectroscopy. The result of our experiment is 0.7262(8) Hz (V/cm)-2. This value disagrees with a previous experiment but is within 0.3% of the value predicted by ab initio calculations. This measurement removes the largest outstanding ...
Journal of Superconductivity: Incorporating Novel Magnetism ( C 2005) DOI: 10.1007/s10948-005-0052-8 Ab-initio Computation of Superconducting Properties of Elemental Superconductors and MgB2 A. L�uders,4 and E. K. U. Gross3 We present ab-initio predictions of superconducting properties of some
The study and prediction of chemical reactivity is one of the most influential contributions of quantum chemistry. A central concept in the theoretical treatment of chemical reactions is the reaction pathway, which can be quite difficult to integrate accurately and efficiently. This talk will outline our developments in the integration of these pathways on ...
Ab initio molecular orbital theory has been used to calculate accurate enthalpies of formation and adiabatic electron affinities or ionization potentials for N3, N3(-), N5(+), and N5(-) from total atomization energies. Born-Haber cycle calculations, using...
Employing ab initio calculations we predict that the magnetic states of hydrogenated diamond-shaped zigzag graphene quantum dots (GQDs), each exhibiting unique electronic structure, can be selectively tuned with gate voltage, through Stark or hybridization electric-field modulation of the spatial distribution and energy of the ...
A new ab initio potential energy surface of the Ne�CO complex is developed using single and double excitation coupled-cluster theory with noniterative treatment of triple excitations [CCSD(T)]. The potential has a minimum value of ?49.396 cm?1 at Re = 6.40a0 with approximately T-shaped geometry (?e = 82.5�). Bound state energies are calculated up to J ...
Ab initio supercell calculations of the binding energies predict complex formation between aluminum and carbon interstitials in SiC. In high-energy implanted SiC aluminum acceptor can form very stable complexes with two carbon interstitials. We also show that carbon vacancy can be attached to shallow aluminum acceptor. All of these ...
Recently presented nonrelativistic and quasirelativistic energy-adjusted ab initio pseudopotentials, semiempirical core polarization potentials and energy-optimized valence basis sets for the elements Hg to Rn have been applied in molecular calculations on selected hydrides of mercury through astatine and the fluorides of radon. Spin-orbit interaction was ...
the first few lines in the P, Q, and R branches of the rotation-vibration spectra of the equilateral-triangle molecular ions H/sub 3//sup +/ and D/sub 3//sup +/, obtained by ab initio nonperturbative calculations, are reported. Comparison with observations indicates an accuracy better than 1% was obtained for both the infrared-active fundamental vibration ...
The decomposition of ethylene carbonate (EC) during the initial growth of solid-electrolyte interphase (SEI) films at the solvent-graphitic anode interface is critical to lithium ion battery operations. Ab initio molecular dynamics simulations of explicit liquid EC/graphite interfaces are conducted to study these electrochemical reactions. We show that ...
The results of ab initio slab calculations of surface relaxations, rumplings and charge distribution for the different terminations of the MgF2 (011) and (111) polar surfaces are presented and discussed. We have employed the computer code CRYSTAL with the Gaussian basis set and the hybrid B3PW exchange-correlation functional. Despite the ionic nature of ...
An acceleration mechanism of silane plasma chemical vapor deposition by diborane is proposed on the basis of an ab initio molecular orbital calculation. Hydrogen abstraction from the growing surface by BH2 is calculated to be much more favorable than that by SiH3 from both the kinetic and thermodynamic viewpoint. Thus, the abstraction by BH2 is ...
The vibrational frequencies of a seris of XY sub 4 /sup -n/ anions (BeF sub 4-2 , BF sub 4- , AlF sub 4- , MgCl sub 4-2 , and AlCl sub 4- ) have been calculated by ab initio molecular orbital theory using the 3-21G and 6-31G* basis sets. The predicted har...
chains. ab initio energy-based fragment assembly nucleic acid Rosetta The biological roles of RNA a complementary approach, inspired by the Rosetta low-resolution protein structure prediction method, that seeks tertiary structure prediction inspired by the Rosetta low-resolution protein structure ...
We survey computational approaches that tackle membrane protein structure and function prediction. While describing the main ideas that have led to the development of the most relevant and novel methods, we also discuss pitfalls, provide practical hints and highlight the challenges that remain. The methods covered include: sequence alignment, motif search, functional residue ...
... ADP023770. Title : ab-Initio Molecular Dynamics Simulations of Molten Ni-Based Superalloys. Descriptive Note : Conference paper. ...
... 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 ... 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 ...
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 solute-solvent interactions ...
Nanolaminates such as the M(n + 1)AX(n)�(MAX) phases are a material class with ab initio derived elasticity tensors published for over 250 compounds. We have for the first time experimentally determined the full elasticity tensor of the archetype MAX phase, Ti(3)SiC(2), using polycrystalline samples and in situ neutron diffraction. The experimental ...
The rotational spectrum of chlorofluoroiodomethane (CHClFI) has been investigated. Because its rotational spectrum is extremely crowded, extensive ab initio calculations were first performed in order to predict the molecular parameters. The low J transitions were measured using a pulsed-molecular-beam Fourier transform spectrometer, ...
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 interaction are ...
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 interaction are treated ...
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 ...
Emission spectra of WO have been observed in the 4000-35 000 cm?1 region using a Fourier transform spectrometer. Molecules were produced by exciting a mixture of WCl6 vapor and He in a microwave discharge lamp. A 3?? state has been assigned as the ground state of WO based on a rotational analysis of the observed bands and ab initio calculations. After ...
Nanolaminates such as the Mn + 1AXn (MAX) phases are a material class with ab initio derived elasticity tensors published for over 250 compounds. We have for the first time experimentally determined the full elasticity tensor of the archetype MAX phase, Ti3SiC2, using polycrystalline samples and in situ neutron diffraction. The experimental elastic ...
The direct application of ab-initio methods (Hartree-Fock or density functional theory) to study complete biomolecules has been impossible due to the huge computational cost of fully quantum mechanical calculations. As an initial step towards overcoming this problem, we implemented an ab-initio-based method to predict geometric ...
The study of materials properties under extreme conditions has made considerable progress over the past decade due to both improvements in experimental techniques and advanced modeling methods. The availability of accurate models is crucial in order to analyze experimental results obtained in extreme conditions of pressure and temperature where experimental data can be scarce. Among theoretical ...
