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Sample search results for: ab initio hf

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1 images/logoetsf Introduction Electron Energy Loss Spectroscopy Applications: Nanotubes and Graphene Perspectives
 

Summary:  of strongly correlated systems (Hf, V oxydes) RIXS spectroscopy User projects Ab Initio calculations... of strongly correlated systems (Hf, V oxydes) RIXS spectroscopy User projects Ab Initio calculations... Perspectives Ab ...

  

Source: Botti, Silvana - Laboratoire des Solides Irradiés, École Polytechnique

 

Collection: Materials Science

 
2 New Advance in Computational Chemistry: Full Quantum Mechanical ab Initio Computation of Streptavidin-Biotin Interaction Energy
 

Summary:  that ab initio binding energies (at HF/3-21G level) are almost 30 kcal/mol larger than those given... of ab initio methods such as HF (Hartree-Fock) and DFT (density functional method) are typically limited... a new compu- tational approach at ab ...

  

Source: Zhang, John Z.H. - Department of Chemistry, New York University

 

Collection: Chemistry

 
3 Hafnium binary alloys from experiments and first principles Ohad Levy a,b
 

Summary:  W, HfYw , HfZn and HfZr (w = sys- tems in which the ab initio method predicts that no compounds... observed in experiments or predicted by ab initio calculations in metallic binary alloys of Hf... for which ...

  

Source: Curtarolo, Stefano - Department of Mechanical Engineering and Materials Science, Duke University

 

Collection: Materials Science

 
4 Ab Initio Conformational Space Study of Model Compounds of O-Glycosides of serinediamide
 

Summary:  Ab Initio Conformational Space Study of Model Compounds of O- Glycosides of serinediamide G. I... coupled with molecular mechanics (MM2*). These rotamers were further optimized with an ab initio level... to the ab inito energy values. The three analogs have ...

  

Source: Csonka, Gábor István - Department of Inorganic and Analytical Chemistry, Budapest University of Technology and Economics

 

Collection: Materials Science ; Chemistry

 
5 Ca+HF: The anatomy of a chemical insertion reaction R. L. Jaffe
 

Summary:  calculations for Ca + HF collisions using the fitted potential surface. Ab initio potential energy calculations... -in-molecules method to Be + HF. More recently, two configuration ab initio calculations ofthe collinear Ca... for the system Be+HF. ...

  

Source: Zare, Richard N. - Department of Chemistry, Stanford University

 

Collection: Chemistry

 
6 March 11, 2004 22:38 WSPC/178-JTCC 00089 Journal of Theoretical and Computational Chemistry
 

Summary:  since the HF/3-21G level of ab initio calculation employs a small basis size and include no electron... , No. 1 (2004) 43­49 c World Scientific Publishing Company FULL AB INITIO COMPUTATION OF PROTEIN... (ab initio) calculation of interaction ...

  

Source: Zhang, John Z.H. - Department of Chemistry, New York University

 

Collection: Chemistry

 
7 Accurate Modeling of the Intramolecular Electrostatic Energy of Proteins
 

Summary:  -were calculated from the HF/6-31G* wave functions whose energies define the ab initio energy surface... of our HF/6-31G* energy surface can be inferred from two recent ab initio studies of pep tide^.",'^ From... calculations on small polar molecules, it is known that ...

  

Source: Ponder, Jay - Department of Biochemistry and Molecular Biophysics, Washington University in St. Louis

 

Collection: Biotechnology ; Biology and Medicine

 
8 Structural and electronic properties of cubic HfO2 surfaces G.H. Chen, Z.F. Hou, X.G. Gong *
 

Summary:  wave pseudopotential method as implemented in the Vienna ab initio simulation package (VASP) [18... Structural and electronic properties of cubic HfO2 surfaces G.H. Chen, Z.F. Hou, X.G. Gong... approximation, we have performed a systematic study on the struc- tural and electronic properties of cubic HfO2

  

Source: Gong, Xingao - Department of Physics, Fudan University

 

Collection: Materials Science ; Physics

 
9 Kzlemnyek jegyzke Csonka Gbor Istvn MTA Doktori rtekezs Az rtekezs tmakrbl kszlt kzlemnyek jegyzke
 

Summary:  . 229 (1994) 191. III. Csonka, G. I., Loos, M., Kucsman, A, and Csizmadia, I. G., Ab Initio study... (1994) 203. IV. Csonka, G. I., Loos, M., Kucsman, A, and Csizmadia, I. G., Ab Initio geometry... ., Prediction of geometrical changes in silatranes: an ab initio ...

  

Source: Csonka, Gábor István - Department of Inorganic and Analytical Chemistry, Budapest University of Technology and Economics

 

Collection: Materials Science ; Chemistry

 
10 Energetics and electronic structure of aluminum point defects in HfO2: A first-principles study
 

Summary:  of the plane- wave pseudopotential method, as implemented in the Vienna ab initio simulation package VASP .9... with other ab initio GGA calculations.19 The underestimation of the band gap energy value is typical... Energetics and electronic structure of aluminum point defects in HfO2: A ...

  

Source: Gong, Xingao - Department of Physics, Fudan University

 

Collection: Materials Science ; Physics

 
11 A Perturbative Approach to Vibrational Predissociation Rates: Application to ArHF Emmanuel Tannenbaum, Kelly J. Higgins, and William Klemperer
 

Summary:  . This model is applied to ArHF, for which a high-quality ab initio interaction potential is available... .3 The first attempt to model the predissociation of ArHF via a completely ab initio model was done... , VHF-dependent potentials. One of us (K.G.H.), generated a ...

  

Source: Heller, Eric - Departments of Chemistry & Physics, Harvard University; Tannenbaum, Emmanuel David - Department of Chemistry and Chemical Biology, Harvard University

 

Collection: Chemistry ; Materials Science ; Physics

 
12 Many-body potentials and dynamics based on diatomics-in-molecules: Vibrational frequency shifts in ArnHF (n 112,62) clusters
 

Summary:  and covalent configurations is calibrated by reference to an ab initio surface of the ArHF dimer, a single... 0.2249. (2) HF(1 ). To create a potential curve for this repulsive state, ab initio calculations... be regarded as a three-body potential. Tao and Klem- ...

  

Source: Apkarian, V. Ara - Department of Chemistry, University of California, Irvine

 

Collection: Chemistry

 
13 7 October 1994 Chemical Physics Letters 228 ( 1994) 436-442
 

Summary:  calculated directly from ab initio molecular orbital compu- tations at the HF/3-21G and HF/6-31G" levels... studies by using the empirical valence-bond (EVB) model fitted to ab initio results at CCSD/TZ2P and 0009... initio molecular orbital ...

  

Source: Schlegel, H. Bernhard - Department of Chemistry, Wayne State University

 

Collection: Chemistry

 
14 Sociedade Brasileira de Qumica SBQ Reunio Anual da Sociedade Brasileira de Qumica -SBQ -26 a 29 de Maio de 2003
 

Summary:  electrotopological indices), semi-empirical PM3 and ab initio HF 6-31G** methods.1 The initial set of nucleobase... other reference method (ab initio, for example). This inspection showed that the prediction... -empirical methods with MMFF94, and the best models is the ...

  

Source: Ferreira, Márcia M. C. - Instituto de Química, Universidade Estadual de Campinas

 

Collection: Chemistry

 
15 Fractionation of peptide with disulfide bond for quantum mechanical calculation of interaction energy with molecules
 

Summary:  not be extended to protein sys- tems. These standard ab initio methods such as Hartree­ Fock HF or density... for Cys­Cys/water in- teraction energy using three levels of ab initio methods, HF, DFT/B3LYP, and MP2... 7 shows the calculated energy curve at three ...

  

Source: Zhang, John Z.H. - Department of Chemistry, New York University

 

Collection: Chemistry

 
16 Ab initio study of ground-state properties of the Laves phase compounds TiCr2, ZrCr2, and HfCr2
 

Summary:  Ab initio study of ground-state properties of the Laves phase compounds TiCr2, ZrCr2, and HfCr2... Cr2, and HfCr2. TABLE II. Ab initio enthalpies of formation H in kJ mol-1 as compared to the available... between the deep minimum and EF. FIG. 2. Ab ...

  

Source: Dellago, Christoph - Institute for Experimental Physics, Universität Wien

 

Collection: Physics ; Materials Science

 
17 Molecular fractionation with conjugate caps for full quantum mechanical calculation of proteinmolecule interaction energy
 

Summary:  quantum mechani- cal or ab initio methods such as Hartree­Fock HF or den- sity functional theory DFT... semiempirical methods for proteins. Ab initio calculations of biological molecules using HF or DFT methods... mechanical ab ...

  

Source: Zhang, John Z.H. - Department of Chemistry, New York University

 

Collection: Chemistry

 
18 0167-9317/$ -see front matter 2005 Published by Elsevier B.V. doi:10.1016/j.mee.2005.04.030
 

Summary:  . Kresse, J. Furthmüller, Efficiency of ab-initio total energy calculations for metals and semiconductors... .04.030 Microelectronic Engineering 80 (2005) 416­419 www.elsevier.com/locate/mee Single Hf atoms inside the ultrathin Si... O2 interlayer between a HfO2 dielectric film and the Si substrate: How do they modify the ...

  

Source: Pennycook, Steve - Materials Science and Technology Division, Oak Ridge National Laboratory

 

Collection: Materials Science

 
19 COMMUNICATIONS Quantum mechanical map for protein-ligand binding with application
 

Summary:  fragment, and the three di- sulfide bond caps. The MFCC ab initio calculation at HF/3-21G level is carried... . To assess the accuracy of the HF/3-21G calculation, we performed ab initio calculations to calculate... /benzamidine binding complex. In this study, the full ...

  

Source: Zhang, John Z.H. - Department of Chemistry, New York University

 

Collection: Chemistry

 
20 Resonant photo-ionization of point defects in HfO2 thin films observed by second-harmonic
 

Summary:  expels negative charge out of the system, thus decreasing the net electrostatic field #12;Ab-initio... Resonant photo-ionization of point defects in HfO2 thin films observed by second... & Interfaces - VIII September 10th, 2009 2 Si substrate HfO2 SiO2 OSI-VII proceedings: #12;High-k materials

  

Source: Shvets, Gennady - Department of Physics, University of Texas at Austin

 

Collection: Plasma Physics and Fusion ; Physics


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21 A COMBINED QUANTUM CHEMICAL, CHEMOMETRIC AND STRUCTURAL STUDY ON AROMATIC BONDS IN NUCLEOSIDES
 

Summary:  lengths based upon the variables. Pauling potential curves, semi-empirical PM3 and ab initio HF 6-31G... to the bond type and other structural characteristics. PLS (r>0.9) and ab initio shows to predict/calculate d

  

Source: Ferreira, Márcia M. C. - Instituto de Química, Universidade Estadual de Campinas

 

Collection: Chemistry

 
22 Annu. Rev. Phys. Chem. 1997. 48:24370 Copyright c 1997 by Annual Reviews Inc. All rights reserved
 

Summary:  ) (represented by 53 atoms in 3 surface layers) by using an analytic PES fit to ab initio HF calculations... AB INITIO DYNAMICS OF SURFACE CHEMISTRY Michelle R. Radeke and Emily A. Carter Department... field of ab initio molecular dynamics applied ...

  

Source: Carter, Emily A. - Department of Mechanical and Aerospace Engineering, Princeton University

 

Collection: Chemistry ; Materials Science

 
23 Vibrational predissociation of ArHF: a test of global semiempirical potential energy surfacesy
 

Summary:  of HF(v ¼ 1) by Ar.28 The set of the SLB potentials includes the original ab initio PES calculated using... (4,3,2), constructed from these data by Hutson,1,2 agrees well with the state-of-the-art ab initio calculations3... 's was obtained from large-scale ab ...

  

Source: Krems, Roman - Department of Chemistry, University of British Columbia

 

Collection: Physics ; Chemistry

 
24 Effect of Al addition on the microstructure and electronic structure of HfO2 film
 

Summary:  of the valence band maximum. Together with ab initio calculation, we found that the 3­5 eV midgap state is mainly... Effect of Al addition on the microstructure and electronic structure of HfO2 film X. F. Wang... investigated the microstructures and electronic structures of a series of hafnium aluminate ...

  

Source: Gong, Xingao - Department of Physics, Fudan University

 

Collection: Materials Science ; Physics

 
25 LOWDIN'S REMARKS ON THE AUFBAU PRINCIPLE AND A
 

Summary:  , a standard HF/6-31G* calculation would generally be called "ab initio", but all the exponents and contraction... LOWDIN'S REMARKS ON THE AUFBAU PRINCIPLE AND A PHILOSOPHER'S VIEW OF AB INITIO QUANTUM CHEMISTRY... and in particular his analysis of rigorous error bounds in ...

  

Source: Scerri, Eric - Department of Chemistry and Biochemistry, University of California at Los Angeles

 

Collection: Multidisciplinary Databases and Resources ; Chemistry

 
26 Characterization of the interface between the Hf-based high-k thin film and the Si using spatially resolved electron energy-loss spectroscopy
 

Summary:  principles modeling of the Si-HfO2 interface. J. Appl. Phys. 100, 043708. Liu, C.L., 2002. Ab-initio modeling... . Hou, Z.F., Gong, X.G., Quan, Li., 2008. Al-induced reduction of the oxygen diffusion in HfO2: ab... Characterization of the interface between the Hf-based high-k thin film and ...

  

Source: Gong, Xingao - Department of Physics, Fudan University

 

Collection: Materials Science ; Physics

 
27 PHYSICAL REVIEW B 84, 084101 (2011) Guiding the experimental discovery of magnesium alloys
 

Summary:  Sn, MgSr, MgTa , MgTc, MgTi , MgV , MgW , MgY, MgZn, and MgZr ( = systems in which the ab initio method... or unreliable exper- imental data sets. First-principles (ab initio) methods provide a powerful tool... . Ab initio methods have long been recognized as a viable ...

  

Source: Curtarolo, Stefano - Department of Mechanical Engineering and Materials Science, Duke University; Hart, Gus - Department of Physics and Astronomy, Brigham Young University

 

Collection: Materials Science

 
28 Effects of Y doping on the structural stability and defect properties of cubic HfO2
 

Summary:  have been theoreti- cally predicted by ab initio calculations21,22 and observed experimentally as well... also passivate the oxygen vacancies. This motivates us to conduct ab initio simulations in order... Effects of Y doping on the structural stability and defect properties of cubic HfO2 ...

  

Source: Gong, Xingao - Department of Physics, Fudan University

 

Collection: Materials Science ; Physics

 
29 Constructing ab initio force fields for molecular dynamics simulations Yi-Ping Liu, Kyungsun Kim, B. J. Berne, Richard A. Friesner, and Steven W. Ricka)
 

Summary:  Constructing ab initio force fields for molecular dynamics simulations Yi-Ping Liu, Kyungsun Kim, B... fields from ab initio quantum chemical data. In particular, we seek a general methodology... for constructing ab initio force fields that are ``chemically accurate'' ...

  

Source: Berne, Bruce J. - Department of Chemistry, Columbia University

 

Collection: Physics ; Chemistry

 
30 Guiding the experimental discovery of magnesium alloys Richard H. Taylora,b
 

Summary:  of the low temperature thermodynamics of alloys. Ab initio methods have long been recognized as a vi- able... systems reported here with one or more stable ab initio compounds. The remainder of the paper progresses... as follows. Af- ter a discussion of the HT methodology and library, sys- tems without ...

  

Source: Curtarolo, Stefano - Department of Mechanical Engineering and Materials Science, Duke University

 

Collection: Materials Science

 
31 Ab initio study of structural, magnetic, vibrational, and thermodynamic properties of the Laves-phase compound HfMn2
 

Summary:  magnetic.7 The present ab initio study of HfMn2 completes the investigation of the isovalent compounds XMn2... FM C15FM C36 FM FM AF NM C36AF FIG. 1. Color online Ab initio results for HfMn2. Left panel: total... lines: planes of Hf sites. ...

  

Source: Dellago, Christoph - Institute for Experimental Physics, Universität Wien

 

Collection: Physics ; Materials Science

 
32 Treating Hydrogen Bonding in Ab Initio Calculation of Biopolymers
 

Summary:  system calculation and (b) MFCC calculation. The ab initio calculation is performed at the HF/6-31G level... calculation is performed at the HF/6-31G level. 1274 VOL. 106, NO. 5 #12;TREATING H BONDING IN AB INITIO... Treating Hydrogen Bonding in ...

  

Source: Zhang, John Z.H. - Department of Chemistry, New York University

 

Collection: Chemistry

 
33 26 July 1996 ELMVIER Chemical Physics Letters 257 (1996) 224-228
 

Summary:  squares am from the current ab initio HF calculations. The open circles are for VB-CT using r = 0.83 e... and experiment agree well 2. Previous ab initio calculations [151 (HF with 6- 31G basis) considered only N up... of polyacetylene chains. The filled squares are. ...

  

Source: Goddard III, William A. - Materials and Process Simulation Center & Department of Chemistry, California Institute of Technology

 

Collection: Materials Science

 
34 Fluctuating Charge, Polarizable Dipole, and Combined Models: Parameterization from ab Initio Quantum Chemistry
 

Summary:  deviation from the ab initio data. TABLE 6: RMS Deviations from the LMP2/cc-pVTZ(-f)// HF/6-31G** ab initio... with the LMP2/cc-pVTZ(-f)//HF/6-31G** ab initio results and that they are superior to OPLS-AA for those cases... ...

  

Source: Berne, Bruce J. - Department of Chemistry, Columbia University; Li, Yaohang - Department of Computer Science, Old Dominion University

 

Collection: Chemistry ; Computer Technologies and Information Sciences ; Physics

 
35 IOP PUBLISHING JOURNAL OF PHYSICS: CONDENSED MATTER J. Phys.: Condens. Matter 20 (2008) 135206 (5pp) doi:10.1088/0953-8984/20/13/135206
 

Summary:  ) doi:10.1088/0953-8984/20/13/135206 Al-induced reduction of the oxygen diffusion in HfO2: an ab initio... ) [21], as implemented in the Vienna ab initio simula- tion package (VASP) [22]. Electron... V, but is consistent with other ab initio GGA ...

  

Source: Gong, Xingao - Department of Physics, Fudan University

 

Collection: Materials Science ; Physics

 
36 MICROSTRUCTURE OF A RAPIDLY QUENCHED NANOCRYSTALLINE Hf11Ni89 ALLOY FROM X-RAY DIFFRACTION
 

Summary:  of crystallites, the measured physical intensity profiles are fitted by the well established ab initio functions... are fitted by the well established ab initio functions of size and strain peak profiles. Assuming spherical... analysis in which the measured profiles are fitted by ab ...

  

Source: Gubicza, Jenõ - Department of Materials Physics, Eötvös Loránd University

 

Collection: Materials Science ; Physics

 
37 A MOLECULAR AND QUANTUM MECHANICAL STUDY OF INDOLE-3-ACETIC ACID
 

Summary:  for free IAA geometry optimization seems to be ab initio (HF or DFT) -regular and transpose data matrices... ), semiempirical methods, or ab initio? If ab initio, desity functional (DFT), Hartree-Fock (HF), or some other... , ...

  

Source: Ferreira, Márcia M. C. - Instituto de Química, Universidade Estadual de Campinas

 

Collection: Chemistry

 
38 Impurity segregation and ordering in SiSiO2HfO2 structures A. G. Marinopoulos,1 K. van Benthem,2,3 S. N. Rashkeev,2,* S. J. Pennycook,1,2
 

Summary:  . 2 a and 3 was found to have the lowest energy by previous ab initio calculations,13 a result... - erointerfaces is governed by several factors. In particular, Hf impurities avoid the Si-SiO2 interface when... . Substitutional Hf impurities in SiO2, as revealed by a through-focal series of Z-contrast images, ...

  

Source: Pennycook, Steve - Materials Science and Technology Division, Oak Ridge National Laboratory

 

Collection: Materials Science

 
39 J. Phys. Chem. Vibrational Analysis and Isotope Shifts of BEDTTTF
 

Summary:  report here the isotopic shifts for neutral BEDT­TTF based on ab initio calculations [Hartree­Fock (HF... 7 the frequencies for ET from ab initio HF calculations and derived the MSX force field calculations... , using ab ...

  

Source: Goddard III, William A. - Materials and Process Simulation Center & Department of Chemistry, California Institute of Technology

 

Collection: Materials Science

 
40 Uncovering Compounds by Synergy of Cluster Expansion and High-Throughput Methods
 

Summary:  an integrated approach of CE and high-throughput ab initio calculations (HT) applicable to the full range... response to the challenge of identifying new compounds. Ab initio methods explore the phase stability... ,9 and high-throughput ab initio calculations ...

  

Source: Curtarolo, Stefano - Department of Mechanical Engineering and Materials Science, Duke University; Hart, Gus - Department of Physics and Astronomy, Brigham Young University

 

Collection: Materials Science


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41 First-principles phase diagram calculations for the HfCTiC, ZrCTiC, and HfCZrC solid O. Adjaoud,1,*,
 

Summary:  the ATAT pack- age with ab initio total-energy calculations. We look in detail at the extent of miscibility... - tronic structure calculations were performed with the Vienna ab initio simulation program VASP ,41 using... the ab initio computations and the CE ...

  

Source: Steinle-Neumann, Gerd - Bayerisches Geoinstitut, Universität Bayreuth

 

Collection: Geosciences

 
42 Development of a Polarizable Force Field For Proteins via Ab Initio Quantum Chemistry: First Generation Model
 

Summary:  with high-level ab initio data as the target. We ran LMP2/cc-pVTZ(-f)//HF-6-31G** calculations with Jaguar... Development of a Polarizable Force Field For Proteins via Ab Initio Quantum Chemistry: First... interest. The technique allows simulation of realistic-size systems. Employing ...

  

Source: Berne, Bruce J. - Department of Chemistry, Columbia University

 

Collection: Physics ; Chemistry

 
43 Photoelectronphotofragment coincidence study of OHF transition state dynamics of the reaction OH F -O HF
 

Summary:  ) þ F(2 P) 2 O(3 P) þ HF(1 S1 ) have been calculated using ab initio theory in two4,5 and three... V in reasonable agreement with previous ab initio calculations of D0(OHFÀ - OÀ þ HF) ¼ 2.05 eV.5,16 Starting from... into the O þ HF þ eÀ ...

  

Source: Continetti, Robert E. - Department of Chemistry and Biochemistry, University of California at San Diego

 

Collection: Chemistry

 
44 Effects of Al addition on the native defects in hafnia K. M. Koo, and W. M. Lau
 

Summary:  with ab initio studies. The hafnium aluminate thin films with thickness of about 20 nm were deposited... disappears in pure alumina. From these observations, we conduct ab initio calcula- tions on defects... HfO2. The density of states of band one in the middle of the band gap reduces ...

  

Source: Gong, Xingao - Department of Physics, Fudan University

 

Collection: Materials Science ; Physics

 
45 Liste des publications A1. Ab initio study of the ammonia ion-ammonia reaction paths . N. Ben Amor, D. Maynau, F.
 

Summary:  Liste des publications A1. « Ab initio study of the ammonia ion-ammonia reaction paths ». N. Ben... In ,n-Dehydrotoluene And Related Biradicals: An Ab Initio Configuration Interaction Study ». J. Cabrero... , N. Ben Amor, R. Caballol, J. Phys. Chem. A, 103 (31) ; 6220 (1999). A10. « Ab ...

  

Source: Giraud, Olivier - Laboratoire de Physique Théorique, Université Paul Sabatier

 

Collection: Physics

 
46 Role of the exchange-correlation potential in ab initio electron transport calculations
 

Summary:  Role of the exchange-correlation potential in ab initio electron transport calculations San... ; published online 25 May 2007 The effect of the exchange-correlation potential in ab initio electron... coupled systems. In ab initio transport calculations, SIE will ...

  

Source: Baranger, Harold U. - Department of Physics, Duke University

 

Collection: Physics

 
47 LQTA-QSAR ANALYSIS OF A SET OF ANTIMALARIAL COMPOUNDS Flvia S. Pereira1
 

Summary:  out employing MM+ force field, AM1 semi empirical method, ab initio HF/3-21G and HF/6-31G methods

  

Source: Ferreira, Márcia M. C. - Instituto de Química, Universidade Estadual de Campinas

 

Collection: Chemistry

 
48 Towards ab initio structure and response calculations across the nuclear chart 1
 

Summary:  Towards ab initio structure and response calculations across the nuclear chart 1 P Papakonstantinou... effective interactions. The ab initio picture is lost and extrapolations to the unknown territories... to study nuclei between closed shells. The above scheme offers the prospect of ab ...

  

Source: Roth, Robert - Institut für Kernphysik, Technische Universität Darmstadt

 

Collection: Physics

 
49 INSTITUTE OF PHYSICS PUBLISHING MEASUREMENT SCIENCE AND TECHNOLOGY Meas. Sci. Technol. 16 (2005) 296301 doi:10.1088/0957-0233/16/1/039
 

Summary:  ) 296­301 doi:10.1088/0957-0233/16/1/039 High-throughput and data mining with ab initio methods Dane... 2004 Published 16 December 2004 Online at stacks.iop.org/MST/16/296 Abstract Accurate ab initio methods... in computer speed and ab initio algorithms have now ...

  

Source: Curtarolo, Stefano - Department of Mechanical Engineering and Materials Science, Duke University

 

Collection: Materials Science

 
50 Volume 154, number 6 CHEMICAL PH~:SI~3 LETTERS 10 February 1989 SIMPLE MODELS FOR SOLVATION EFFECTS ON ELECTRONIC TRANSITION ENERGIES
 

Summary:  orbital (ab initio) and molecular mechanics (SPC model) type methods. Excellent agreement between... (blue-shift) is reproduced using a few water molecules (ab initio or SPC) to solvate the formaldehyde... . The physical origin of this blue-shift has been investigated pre- viously within an ...

  

Source: Levy, Ronald M.- Department of Chemistry and Chemical Biology, Rutgers University

 

Collection: Chemistry ; Biotechnology

 
51 Interaction of small boron cluster ions with HF Marianne B. Sowa-Resat,a)
 

Summary:  and of ab initio calculations. The energetics and decomposition of the BnHF adduct are then discussed, along... ab initio calculation on B5HF . For this Hrxn value, the simulation gives a well depth with respect... a sensitive test for the accuracy of ...

  

Source: Anderson, Scott L. - Department of Chemistry, University of Utah

 

Collection: Energy Storage, Conversion and Utilization ; Materials Science ; Chemistry

 
52 CME 599 / MSE 620 Fall 2006 Overview of Quantum Chemistry
 

Summary:  e r eZ m core 1 1 0 2 1 1 0 2 2 442 44444 344444 21 h H 2 -H 15 Ab-initio Methods (2) 8 HF method... ii c 1µ µµ = = occ i ii ccP 1 2 µµ 16 Ab-initio Methods (3) 8 HF method goal: find {c} to minimize... nuclearcoreHF VKJPPHPE +-+= )( ,,, )( , µµ µ µµ µ µ #12;17 ...

  

Source: Rankin, Stephen E. - Department of Chemical and Materials Engineering, University of Kentucky

 

Collection: Mathematics

 
53 Gilles Zerah Large scale parallel ab initio electronic structure
 

Summary:  Gilles Z´erah Large scale parallel ab initio electronic structure calculations with the LOBPCG... ¸cois Bottin St´ephane Le Roux Andrew Knyazev We present an implementation in the ab initio plane-wave code... . Leroux, A. Knyazev, G. Zerah, Large scale ab initio ...

  

Source: Knyazev, Andrew - Department of Mathematics, University of Colorado at Denver

 

Collection: Mathematics

 
54 Electronic structure of high-k transition metal oxides and their silicate and aluminate alloys
 

Summary:  metals. Ab initio electronic structure calculations are also used to interpret other aspects... studies on TM and RE el- emental and binary oxides in the context of ab initio calcu- lations. The most... are the relative energies of the lowest lying antibonding states as obtained from ab ...

  

Source: Ade, Harald W.- Department of Physics, North Carolina State University

 

Collection: Physics

 
55 920 The Journal of Physical Chemistry, Vol. 83, No. 8, 1979 Schor et al. 176th NationalMeeting of the American Chemical Society, Miami,
 

Summary:  Be +FH(vJ -BeF(v2)+H are summarized. The surface was obtained by an ab initio first-orderwave function CI... surface with similar characteristics. The ab initio surface was found to give rise to quite special... was observed. Introduction Recently we reported an ab ...

  

Source: Goddard Institute for Space Studies (NASA); Zare, Richard N. - Department of Chemistry, Stanford University

 

Collection: Chemistry ; Environmental Sciences and Ecology ; Geosciences

 
56 Ab Initio Conformational Study of Two Lewis X Analogues Gabor I. Csonka*
 

Summary:  - charides.33 This shows the potential value of the ab initio results in carbohydrate chemistry. 3.1.4. HF/6... -31G(d) Torsion Angles in the Lex Analogues. Our aim is to explore the ab initio HF/6-31G... Ab Initio ...

  

Source: Csonka, Gábor István - Department of Inorganic and Analytical Chemistry, Budapest University of Technology and Economics

 

Collection: Materials Science ; Chemistry

 
57 Molecular Caps for Full Quantum Mechanical Computation of PeptideWater Interaction Energy
 

Summary:  quantum mechanical fashion using varies ab initio methods such as HF, DFT, MP2, etc. The MFCC approach has... the HF/3-21G level of ab initio calculation is not of high accuracy, we investigated the sensitivity... in biological molecules like proteins or ...

  

Source: Zhang, John Z.H. - Department of Chemistry, New York University

 

Collection: Chemistry

 
58 Computer Coupling of Phase Diagrams and Thermochemistry 31 (2007) 427 www.elsevier.com/locate/calphad
 

Summary:  on inorganic materials in the solid state. In a first part, after a brief overview of the so-called ab initio... and the limitations of ab initio codes. However, despite the "success" of these methodologies, thermodynamics... presently afforded within CALPHAD. Hence, in a second part, the links that ...

  

Source: Burton, Benjamin P. - Ceramics Division, National Institute of Standards and Technology (NIST)

 

Collection: Materials Science

 
59 Theoretical method for full ab initio calculation of DNARNAligand interaction energy
 

Summary:  five of these concaps are given in Fig. 2. Ab initio calculations are carried out at the HF/6-31G level... Theoretical method for full ab initio calculation of DNAÕRNA­ligand interaction energy Xi H. Chen... from the full system ab initio ...

  

Source: Zhang, John Z.H. - Department of Chemistry, New York University

 

Collection: Chemistry

 
60 Structure maps for hcp metals from first-principles calculations Ohad Levy,1,2
 

Summary:  these empirical structure maps by ab initio calculations in regions of the parameter space where the experimental... it possible to complement sparse experi- mental data with ab initio total-energy assessments. This de... were carried out using the HT frame- work AFLOW Refs. 14 and 29 and ...

  

Source: Curtarolo, Stefano - Department of Mechanical Engineering and Materials Science, Duke University; Hart, Gus - Department of Physics and Astronomy, Brigham Young University

 

Collection: Materials Science


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61 Theoretical Analysis of the Stereoselectivity in the Ozonolysis of Olefins. Evidence for a Modified Criegee Mechanism
 

Summary:  of electron correlation is absolutely required to make ab initio calculation reliable. For the larger members... of the series, this makes the computation prohibitively expensive; therefore, ab initio calculations either... . This modification (supported by ab initio ...

  

Source: Haas, Yehuda - Institute of Chemistry, Hebrew University of Jerusalem

 

Collection: Chemistry

 
62 Prfungsplan fr alle Lehramtsstudiengnge Wintersemester
 

Summary:  .03.2011, 14.00 Uhr 240 min schriftlich Teschner 026, 036 HF, EHF, HF-BK Stochastik 15.02.2011, ab 13 Uhr 30... .02.2011 Zeichenerklärung: HF= Hauptfach EHF= Erweiterungshauptfach HF-BK= Hauptfach mit Bildender Kunst und Musik... Studiengang Fach Datum, Uhrzeit Dauer max. Art Prüfer Raum ...

  

Source: Teschner, Matthias - Institut für Informatik, Albert-Ludwigs-Universität Freiburg

 

Collection: Computer Technologies and Information Sciences

 
63 Ab initio potentials for the S,,3 Pj...rare gas dimers: Implementation
 

Summary:  Ab initio potentials for the S,,3 Pj...­rare gas dimers: Implementation for elastic and inelastic... states are calculated ab initio using an unrestricted CCSD T level of theory and extended correlation... , whose validity is verified by the direct ab initio ...

  

Source: Krems, Roman - Department of Chemistry, University of British Columbia

 

Collection: Physics ; Chemistry

 
64 1620 J. Phys. Chem. 1992, 96, 1620-1625 An ab Initio Molecular Orbital Study of the Thermal Decomposition of Fluorinated
 

Summary:  1620 J. Phys. Chem. 1992, 96, 1620-1625 An ab Initio Molecular Orbital Study of the Thermal... of the various pathways for thermal decomposition of fluorine-substituted silanes. ComputationalMethod Ab initio... channels for the thermal decompositionof SiH&,,F, were optimized at the ...

  

Source: Schlegel, H. Bernhard - Department of Chemistry, Wayne State University

 

Collection: Chemistry

 
65 Molecular Electrostatic Potentials and Partial Atomic Charges from Correlated Wave Functions: Applications to
 

Summary:  previously. Electrostatic potentials and fitted atomic charges from ab initio (HF/6-31G* and MP2/6-31G... .ll In the present work, ab initio HF and correlated (M¢ller-Plesset second order perturbation theory, MP2) density... state of 3-methylindole computed at the ...

  

Source: Levy, Ronald M.- Department of Chemistry and Chemical Biology, Rutgers University

 

Collection: Chemistry ; Biotechnology

 
66 MFCC-Downhill Simplex Method for Molecular Structure Optimization X.H. Chena, and J.Z.H. Zhanga,b
 

Summary:  initial simplex in Section II(Fig. 1c) and the same ab initio HF method. Again, the overall interaction... initio energies compared to the full system ab initio calculations. The MFCC approach is linear scaling... large biological molecules in a consistent quantum ...

  

Source: Zhang, John Z.H. - Department of Chemistry, New York University

 

Collection: Chemistry

 
67 Determination of the intermolecular potential energy surface for (HCl)2 from vibrationrotationtunneling spectra
 

Summary:  dimer system through fitting of ab initio points to an analytical model, then adjusting various terms... ­HCl interaction can roughly be divided into ab initio investigations, semiempirical methods which emphasize con... surfaces including ab initio models . Although ...

  

Source: Elrod, Matthew J. - Department of Chemistry and Biochemistry, Oberlin College

 

Collection: Chemistry

 
68 4th International Symposium on Advanced Gate Stack Technology
 

Summary:  calculations presented here were performed using the Vienna Ab-Initio Simulation Package (VASP)3,4 using... of First-Layer Adsorption of ZrO2 and HfO2 on Ge(100) T. J. Grassman, S. R. Bishop, and A. C. Kummel Univ... bonding configurations of two transition metal oxide (MO2 = ZrO2, HfO2) on the Ge(100)-4×2 surface

  

Source: Kummel, Andrew C. - Department of Chemistry and Biochemistry, University of California at San Diego

 

Collection: Chemistry

 
69 8066 J. Phys. Chem. 1991,95, 8066-8078 Spectroscopy of the Transition State: Hydrogen Abstractlon Reactions of Fluorhe
 

Summary:  . 95, No. 21, 1991 8071 TABLE V: Ab Initio Energies for CH30HF, Including Zero-Point Energies RHF/6-3 I... in the interpretation of the spectra, ab initio equilibrium structures, harmonic frequencies, and hydrogen bond... is also calculated for the two ions. Using the calculated ion ...

  

Source: Neumark, Daniel M. - Lawrence Berkeley National Laboratory & Department of Chemistry, University of California at Berkeley

 

Collection: Chemistry

 
70 Epitaxial and polycrystalline HfNx ,,0.8x1.5... layers on MgO,,001...: Film growth and physical properties
 

Summary:  or copyright, see http://jap.aip.org/jap/copyright.jsp #12;values4,5,34 due, according to ab initio density... Epitaxial and polycrystalline HfNx ,,0.8ÏxÏ1.5... layers on MgO,,001...: Film growth and physical... TM nitride, HfN. Here, we report the results of a systematic investigation of the growth and ...

  

Source: Gall, Daniel - Department of Materials Science and Engineering, Rensselaer Polytechnic Institute

 

Collection: Materials Science

 
71 DOI: 10.1126/science.1198191 , 1387 (2011);331Science
 

Summary:  were used, without further comment. High-level ab initio calculations have been reported for (H2O)- n... benchmark ab initio vertical electron binding energies (VEBEs) to results obtained using the LGS pseudopoten... - tial. The LGS model strongly overbinds the electron compared with ab ...

  

Source: Herbert, John - Department of Chemistry, Ohio State University

 

Collection: Chemistry

 
72 J. Phys. Chem. 1994,98, 5855-5861 5855 Dipole Moments, Polarizabilities, and Infrared Intensities Calculated with Electric Field
 

Summary:  the Pittsburgh Superconducting Center for computer time. References and Notes (1) (a) Dykstra, C. E. Ab Initio... field dependent HF/6-3 1+G** calculations of dipole moments, polarizabilities, and infrared intensities... are approximately the same qualiHF/6-311++G(3d,3p) calculations without field ...

  

Source: Schlegel, H. Bernhard - Department of Chemistry, Wayne State University

 

Collection: Chemistry

 
73 Ab initio study of structural and electronic properties and hyperfine interactions at the Ta nucleus in Ta-doped monoclinic HfO2
 

Summary:  Ab initio study of structural and electronic properties and hyperfine interactions at the Ta... The electronic and structural properties of pure and Ta-doped monoclinic HfO2 have been examined by means of ab... the conclu- sions. II. METHOD OF CALCULATION Ab initio ...

  

Source: Svane, Axel Torstein - Institut for Fysik og Astronomi, Aarhus Universitet

 

Collection: Physics ; Materials Science

 
74 Nuclear Structure and Response based on Correlated Realistic NN interactions
 

Summary:  offers the prospect of ab initio calculations in nuclei, regardless of their mass number. It can be used... -body methods (Second RPA, QRPA, Shell Model, etc), and offers the prospect of ab initio calculations across... energy per nucleon, for the indicated nuclides, in HF (dots) and ...

  

Source: Roth, Robert - Institut für Kernphysik, Technische Universität Darmstadt

 

Collection: Physics

 
75 Chapter 3 Migration on the C(110) Surface: Abinitio Computations
 

Summary:  89 Chapter 3 Migration on the C(110) Surface: Ab­initio Computations 3.1 Introduction Mobile... competitiveness with gas­surface reactions, we calculated the ab initio quantum chemical activation barriers... ¨odinger equation was solved for a cluster of atoms modeling each migration using standard ...

  

Source: Goddard III, William A. - Materials and Process Simulation Center & Department of Chemistry, California Institute of Technology

 

Collection: Materials Science

 
76 J. Phys. Chem. 1984, 88, 1981-1987 1981 follows. (1) The equilibrium constant between the two kinds of
 

Summary:  ,phosphaethene,and phosphabenzenehave been obtained from ab initio SCFcalculations employinganalyticgradienttechniquesfor geometry... . As it is not feasible for us to carry out extensive ab initio studies including polarization functions and correlation... Sior -pC5H6Si. C. Comparisons to Experiment. Our ...

  

Source: Schlegel, H. Bernhard - Department of Chemistry, Wayne State University

 

Collection: Chemistry

 
77 Ab initio evaluation of hyperfine-structure electronic parameters in the iron atom
 

Summary:  885 Ab initio evaluation of hyperfine-structure electronic parameters in the iron atom A. L. A... in the lNl' configurations, we have computed ab initio, by means of the MCHF method, the electronic hfs... . Computational method For interpreting ab initio the hyperfine ...

  

Source: Ecole Polytechnique, Centre de mathématiques

 

Collection: Mathematics

 
78 Coexistence of different charge states in Ta-doped monoclinic HfO2: Theoretical and experimental approaches
 

Summary:  -doped HfO2 for different charge states of the impurity-host system. Since ab initio calculations showed... , Denmark Received 18 August 2010; published 14 October 2010 A combination of experiments and ab initio... of experiments and theory suggests that two different charge states coexist ...

  

Source: Svane, Axel Torstein - Institut for Fysik og Astronomi, Aarhus Universitet

 

Collection: Physics ; Materials Science

 
79 J. Phys.: Condens. Matter 8 (1996) 39934000. Printed in the UK The high-pressure phase transitions of silicon and gallium
 

Summary:  Ab initio calculations are now routinely performed on a wide variety of materials to gain... (ed) 1988 Hartree­Fock ab initio Treatment of Crystalline Systems (Berlin: Springer) [18] Dovesi R... the Hartree­Fock approximation (HF) or the density functional theory (DFT) and are ...

  

Source: Pandey, Ravi - Department of Physics, Michigan Technological University

 

Collection: Physics

 
80 Ab Initio/IGLO/NMR Investigation of nido-C4B7H11 Configurations: Structural Assignment of the Three Known Isomers and Reconfirmation of Empirical Carbon Placement Patterns
 

Summary:  Ab Initio/IGLO/NMR Investigation of nido-C4B7H11 Configurations: Structural Assignment of the Three... Angeles, California, 90089-1661 ReceiVed June 1, 1995X The ab initio/IGLO/NMR method has been successfully... avoiding carbon-carbon connections. Introduction In this paper we demonstrate that the ...

  

Source: Rizzo, Robert C. - Department of Applied Mathematics and Statistics, SUNY at Stony Brook

 

Collection: Chemistry ; Biology and Medicine


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81 1758 J. Phys. Chem. 1992, 96, 1758-1764 Ab Initio MO Study of the Thermal Decomposition of Fluorinated Disilanes,
 

Summary:  of the fluorodisilane reactants: no superscript, I-fF/3-21G; asterisk, HF/6-3 1G*. Computational Method Ab initio MO... 1758 J. Phys. Chem. 1992, 96, 1758-1764 Ab Initio MO Study of the Thermal Decomposition... decompositionof fluorodiiilanes have been examined by ab ...

  

Source: Schlegel, H. Bernhard - Department of Chemistry, Wayne State University

 

Collection: Chemistry

 
82 Optical spectroscopy of defects in nm-scale high-k dielectric and silicon-on-insulator (SOI) films
 

Summary:  fabrication) similar behavior observed for Si / SiO2 (1 nm) / Hf1-xSixO2 #12;Ab-initio calculations identify... -k dielectric overlayer Ab-initio calculations: Sushko, Microelectronics Eng. 80, 292 (2005) Ab initio... Si SiO2 HfO2 4 nm Nanometer-scale high-k dielectric ...

  

Source: Shvets, Gennady - Department of Physics, University of Texas at Austin

 

Collection: Plasma Physics and Fusion ; Physics

 
83 Quantum state-resolved reactive scattering of FCH4\HF,,v,J...CH3: Nascent HF,,v,J... product state distributions
 

Summary:  , high-level ab initio theory, and numeri- cally exact quantum reactive scattering dynamics. Indeed... these theoretical calculations difficult is the much greater number of ab initio points and fitting required... in the development of such ab initio and dynamical ...

  

Source: Nizkorodov, Sergey - Department of Chemistry, University of California, Irvine

 

Collection: Chemistry

 
84 hal-00171009,version1-11Sep2007 Ab initio study of misfit dislocations at the SiC/Si(001) interface
 

Summary:  hal-00171009,version1-11Sep2007 Ab initio study of misfit dislocations at the SiC/Si(001) interface... mismatched interfaces for some specific system involving ceramic ma- terials [1], the ab initio study... - junctions, where an ab initio approach is still affordable. ...

  

Source: Ecole Polytechnique, Centre de mathématiques

 

Collection: Mathematics

 
85 Present and Future Prospects of Protein Structure Prediction Sung-Joon Park Department of Chemistry, Faculty of Science, Kobe University
 

Summary:  ://theory.chem.sci.kobe-u.ac.jp/ keywords: protein structure prediction, comparative modeling, fold recognition, ab initio, CASP 1. 40 X... 03] § 3 PSI-BLAST PSI-BLAST IMPALA[Schaffer 99] [Wang 04] 3 2 § 1 ab initio ab initio ab ...

  

Source: Takada, Shoji - Department of Biophysics, Kyoto University

 

Collection: Chemistry ; Biotechnology

 
86 All-Atom Empirical Potential for Molecular Modeling and Dynamics Studies of Proteins A. D. MacKerell, Jr.,*,, D. Bashford,, M. Bellott,, R. L. Dunbrack, Jr.,, J. D. Evanseck,,
 

Summary:  side chains was significantly aided by the ab initio data. Scaled HF/6-31G(d) ab initio values were... used in addition to the ab initio results. For charged species, no scaling was applied since the HF/6... , experimental ...

  

Source: Li, Yaohang - Department of Computer Science, Old Dominion University; Straub, John E. - Department of Chemistry, Boston University

 

Collection: Chemistry ; Computer Technologies and Information Sciences

 
87 List of Publications of H. Bernhard Schlegel 1. Wolfe, S.; Schlegel, H. B.; Whangbo, M. -H.; Bernardi, F.; On the origin of the Bohlmann bands.
 

Summary:  .; Wolfe, S.; Mislow, K.; Ab initio molecular orbital calculations on silaethylene H2Si=CH2... -3370. 8. Schlegel, H. B.; Wolfe, S.; Bernardi, F.; Ab initio computation of force constants. I. The second... .; Ab initio computation of force constants. II. The estimation ...

  

Source: Schlegel, H. Bernhard - Department of Chemistry, Wayne State University

 

Collection: Chemistry

 
88 Hydrogen bonding described through diatomics-in-ionic-systems: The HF dimer
 

Summary:  in Appendix B. In spite of the known good quality ab initio data for the HF and HF / states, we recompute... of large ab initio calculations. Within deviations of 0.1%, the DIIS values of the H­F distances show... on ab ...

  

Source: Apkarian, V. Ara - Department of Chemistry, University of California, Irvine

 

Collection: Chemistry

 
89 RPA and ERPA with Correlated Realistic NN Interactions P. Papakonstantinou, N. Paar, H. Hergert, R. Roth
 

Summary:  Operator Method (UCOM) pro- vides a powerful scheme for carrying out ab initio nu- clear structure... into account. First results ranging from no-core shell model to Hartree- Fock (HF) and perturbation... , closed-shell nuclei have been considered so far. First, HF calculations of the nuclear ground state

  

Source: Roth, Robert - Institut für Kernphysik, Technische Universität Darmstadt

 

Collection: Physics

 
90 Distance Dependent Hydrogen Bond Potentials for Nucleic Acid Base Pairs from ab Initio Quantum Mechanical Calculations (LMP2/cc-pVTZ)
 

Summary:  -WC, and AT-H (Hoogsteen) base pairs using ab initio quantum mechanics, LMP2/cc-pVTZ(-f) energies at HF... Comparsion between ab Initio [HF/cc-pVTZ(-f)] and Experimental Nucleic Acid Base Structures base coordinate... dependent hydrogen bond energies of the AT-WC, ...

  

Source: Goddard III, William A. - Materials and Process Simulation Center & Department of Chemistry, California Institute of Technology

 

Collection: Materials Science

 
91 Theor Chim Acta (1994) 89:157-168 Theoretica Chimica Acta
 

Summary:  and accurate determination of minimum energy reaction-paths for small polyatomic molecules using ab initio... , energy gradients and force-constants, V, G and F, can be routinely calculated by ab initio molecular... for the reaction coordinates, s. Such a potential describes - within the validity of the ...

  

Source: Helgaker, Trygve - Department of Chemistry, Universitetet i Oslo

 

Collection: Physics ; Chemistry

 
92 Presented by Building Nuclei from the Ground Up
 

Summary:  will · Enlarge ab-initio square to mass 100 · Enable initial global DFT calculations with restored symmetries... (6-D tensor) weakly bound and unbound nuclei. Coupled-cluster theory: Ab initio in medium mass nuclei... for nuclei E = H = e-THeT ab...H = 0ij... RH = E*R #12;7 Dean_NCCT_SC07 ...

  

Source: Oak Ridge National Laboratory Fossil Energy Program

 

Collection: Fossil Fuels

 
93 UNICAMPUNICAMP ESTUDO TERICO DE ALGUNS INTERMEDIRIOS RADICALARES E NEUTROS DA ARTEMISININA
 

Summary:  geométricos da artemisinina otimizada com o método ab initio HF/6-31G** bem como os resultados experimentais... -se a geometria da artemisinina primeiramente com o método semi-empírico e depois com o método ab initio a nível... Hartree-Fock (HF). Fez-se uma ...

  

Source: Ferreira, Márcia M. C. - Instituto de Química, Universidade Estadual de Campinas

 

Collection: Chemistry

 
94 2010 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim p s scurrent topics in solid state physics
 

Summary:  in which hyperfine (hf) splittings cannot be resolved. How- ever, in contrast to the ab initio calculation... as calculated by ab initio DFT. denotes the angle be- tween the principal axis of the hf tensor and the surface... .200982462 © 2010 WILEY-VCH Verlag GmbH ...

  

Source: Schmidt, Wolf Gero - Department Physik, Universität Paderborn

 

Collection: Materials Science

 
95 hal-00137842,version1-22Mar2007 preprint Orbital contribution to the magnetic properties of iron as a function of dimensionality
 

Summary:  as a function of the cubic lattice parameter from PWscf ab initio calculations, HF1 and HF3 models. The dashed... is a tight-binding hamiltonian parametrized for the non magnetic state by fitting ab-initio calculations... of the results of ab-initio LDA or GGA ...

  

Source: Ecole Polytechnique, Centre de mathématiques

 

Collection: Mathematics

 
96 Electronic structure of transition metal high-k dielectrics: interfacial band offset energies for microelectronic devices
 

Summary:  spectroscopy (XAS) are combined with ab initio calculations to identify the compositional variation of the band... .55.þf; 73.20.At Keywords: Ab initio quantum chemical calculations; Plasma processing; Auger electron... ), or with the degree of crystallinity [5], confirming predictions of ...

  

Source: Ade, Harald W.- Department of Physics, North Carolina State University

 

Collection: Physics

 
97 Protein Structure Analysis Iosif Vaisman
 

Summary:  Protein Structure Analysis Iosif Vaisman 2009 BINF 731 Protein Modeling Methods · Ab initio methods... · Energy-based methods · Knowledge-based methods Protein Modeling Methods · Ab initio methods: solution... molecular simulation · Knowledge-based methods: homology modeling fold recogniion ...

  

Source: Vaisman, Iosif - Bioinformatics and Computational Biology Program, School of Computational Sciences, George Mason University

 

Collection: Biotechnology

 
98 Structural and dielectric properties of amorphous ZrO2 and HfO2 Davide Ceresoli* and David Vanderbilt
 

Summary:  models of a-ZrO2 using an ab initio molecular dynamics approach in a plane-wave pseudopotential frame... . VII. II. COMPUTATIONAL DETAILS We performed ab initio density-functional theory DFT calculations7... carried out ab initio molecular dynamics MD simulations of a ...

  

Source: Vanderbilt, David - Department of Physics and Astronomy, Rutgers University

 

Collection: Physics ; Materials Science

 
99 Wiley-VCH Verlag GmbH, 69451 Weinheim, Germany, 2002 A model compound for the O-glycosidic bond, N-
 

Summary:  optimized with an ab initio level of theory (HF/6-31G(d)). Subsequently, B3LYP/6-31G(d) single point... ¬ja¬t ab initio szinten (HF/6-31G(d)) tova¬bbi optima¬ltuk. A legstabilabb HF szerkezetek energia¬it B3LYP... disappear from the ...

  

Source: Csonka, Gábor István - Department of Inorganic and Analytical Chemistry, Budapest University of Technology and Economics

 

Collection: Materials Science ; Chemistry

 
100 CS 374 Abhishek Rathod Prof. Serafim Batzoglou 12/02/2005
 

Summary:  CS 374 Abhishek Rathod Prof. Serafim Batzoglou 12/02/2005 Ab initio protein structure prediction... .1146/annurev.biophys.30.1.173 Abstract: Homology-based comparative modeling, Fold recognition and Ab initio... reviews features of current ab initio methods like ...

  

Source: Batzoglou, Serafim - Department of Computer Science, Stanford University

 

Collection: Biotechnology ; Computer Technologies and Information Sciences


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