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Sample search results for: ab initio infrared

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1 Multi-Laser-Beam Open-Atmosphere Surface Coating Techniques Based on Precursor Excitation, Photodissociation and Controlled Cooling
 

Summary:  , "Ab Initio Calculations of Infrared Absorption Cross Sections of CO2 Gas." 2008 ASME International... .) for fast diamond growth; (2) Theoretically (ab initio, molecular dynamics and continuum models) investigate... -Lung Tsai, "Calculation of Thermophysical Properties of CO2 Gas Using an ...

  

Source: Ragsdell, Kenneth M. - Design Engineering Center, University of Missouri-Rolla

 

Collection: Engineering

 
2 A HCN and HNC Linelist for Astronomy.
 

Summary:  point for calculating an extensive ab initio HCN/HNC rotational-vibrational line list and hence a new... atmospheres with Teff < 3000K. See fig.1. Jørgensen et al (1985) [1] performed ab initio calculations... levels within the molecule. #12;IV. A New HCN/HNC Global Potential Surface. Our new ...

  

Source: Harris, Gregory J. - Department of Physics and Astronomy, University College London

 

Collection: Physics

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

Summary:  AB INITIO DYNAMICS OF SURFACE CHEMISTRY Michelle R. Radeke and Emily A. Carter Department... field of ab initio molecular dynamics applied to molecule- surface reactions. The techniques of ab... initio molecular dynamics include meth- ods that use an analytic ...

  

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

 

Collection: Chemistry ; Materials Science

 
4 DANIELE CHERMISI Tutor: Prof. Paolo Postorino
 

Summary:  lacking · Optical spectroscopy and diamond anvil cell (DAC) · Ab-initio technique applied to high pressure... of the charge trasfer precurring the IMT. #12;DANIELE CHERMISI Iodio liquido: ab-initio molecular dynamics... of temperature and pressure ·ab-initio molecular dynamics on liquid iodine @ CASPUR in collaboration with L

  

Source: Roma "La Sapienza", Università di - Dipartimento di Fisica, Quantum Optics Group

 

Collection: Physics

 
5 The determination of the infrared radiative lifetimes of a vibrationally excited neutral molecule using stimulated-emission-pumping,
 

Summary:  possible. Results for NO X 2 , v 21 and v 7 are presented. Comparison to results of ab initio calculations... - efficients for a wide range of v. Ab initio calculations of the EDMF have been carried out and used to give... doubt on the theoretical EDMF. Higher levels of ab ...

  

Source: Wodtke, Alec M. - Department of Chemistry and Biochemistry, University of California at Santa Barbara

 

Collection: Chemistry

 
6 Mo.12.12.2011 Dr. Pasquale Pavone
 

Summary:  first-principles methods, I will highlight the perturbative ab-initio approach. Finally, I will show how... infrared, Raman, neutron, and in recent years synchrotron spectra to non-linear properties such as thermal

  

Source: Schubart, Christoph - Institut für Zoologie, Universität Regensburg

 

Collection: Environmental Sciences and Ecology

 
7 The intermolecular vibrations of the NO dimer A. L. L. East, A. R. W. McKellar, and J. K. G. Watson
 

Summary:  infrared and Raman spectroscopy of the NO dimer in a neon matrix. Our CCSD T ab initio calculation... T ab initio calculations, to locate the four low frequency intermolecular vibrational modes of (NO)2... of the intermolecular modes of (NO)2 by employing these data together with results ...

  

Source: East, Allan L. L. - Department of Chemistry and Biochemistry, University of Regina

 

Collection: Chemistry

 
8 Elastic and magnetic effects on the infrared phonon spectra of MnF2 R. Schleck, Y. Nahas, and R. P. S. M. Lobo
 

Summary:  the Lorentz oscillator model alone. We performed ab-initio calculations to predict the val- ues of infrared... In this paper, we limited our discussion of ab-initio calculations to the four infrared active modes only... for the infrared (this work) and Raman active modes (Ref. 14). TABLE ...

  

Source: Ecole Polytechnique, Centre de mathématiques

 

Collection: Mathematics

 
9 An accurate analytic HeH 2 potential energy surface from a greatly expanded set of ab initio energies
 

Summary:  An accurate analytic He­H 2 potential energy surface from a greatly expanded set of ab initio... to be acces­ sible experimentally. A new set of 23 703 ab initio energies was computed, for He­H 2 geometries... He­H 2 PES, with 112 parameters, was fitted to 20 203 of these new ab ...

  

Source: Boothroyd, Arnold - Canadian Institute for Theoretical Astrophysics, University of Toronto

 

Collection: Physics

 
10 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

 
11 An accurate analytic He-H2 potential energy surface from a greatly expanded set of ab initio energies
 

Summary:  An accurate analytic He-H2 potential energy surface from a greatly expanded set of ab initio... to be acces- sible experimentally. A new set of 23 703 ab initio energies was computed, for He-H2 geometries... -H2 PES, with 112 parameters, was fitted to 20 203 of these new ab ...

  

Source: Boothroyd, Arnold - Canadian Institute for Theoretical Astrophysics, University of Toronto

 

Collection: Physics

 
12 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

 
13 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

 
14 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

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

Summary:  Perspectives Ab Initio calculations of electronic excitations Carbon Nanotubes and Graphene layer systems... Theoretical Spectroscopy Facility (ETSF) Strasbourg, 27 August 2008 Ab Initio calculations of electronic... 3 Applications: Nanotubes and Graphene 4 Perspectives Ab ...

  

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

 

Collection: Materials Science

 
16 Single attosecond pulse generation with intense mid-infrared elliptically polarized laser
 

Summary:  with elliptically polarized laser pulses at wavelengths ranging from the visible to the mid-infrared. Results of ab... ab initio simulations of the time-dependent Schrödinger equation of the hydrogen atom interact- ing... Single attosecond pulse generation with intense mid-infrared ...

  

Source: Becker, Andreas - JILA, University of Colorado at Boulder

 

Collection: Physics

 
17 An accurate analytic H 4 potential energy surface A. I. Boothroyd, P. G. Martin, and W. J. Keogh
 

Summary:  coverage of the 6-dimensional H 4 conformation space a#11;orded by the 6101 ab initio energies. To improve... the coverage, 42079 new ab initio H 4 energies were calculated, using Buenker's multiple reference (single and... . The ab initio energies have an estimated ...

  

Source: Boothroyd, Arnold - Canadian Institute for Theoretical Astrophysics, University of Toronto

 

Collection: Physics

 
18 Stepan Sklenak Department of Theoretical Chemistry
 

Summary:  , 1994, 48, 135. 9. Stepan Sklenak, Stanislav Biskupic, Anton Gatial: "Ab initio Study of 4-Azidobutine... , conformations and ab initio calculations of 4-Azidobut-1-ine", J. Mol. Struct., 1995, 349, 149. 11. Stepan... Biskupic, Anton Gatial: "Ab initio study of ...

  

Source: Sklenak, Stepan - Department of Chemical Physics, Jaroslav Heyrovsky Institute of Physical Chemistry

 

Collection: Chemistry

 
19 JOURNALDE PHYSIQUE rV Colloque C4, suppl6mentau Journal de Physique 111,Volume4, avril1994
 

Summary:  the experimental point of view [2-51 as from the theoretical one with the improvement of the ab initio calculation... LRF and REMPI techniques are a powerful experimental tool for detailed comparison with ab initio... in an energy range for which ab initio ...

  

Source: Ecole Polytechnique, Centre de mathématiques

 

Collection: Mathematics

 
20 ESTIMATION OF THE HYDROGENBOND LENGTHS TO H 3 O + AND H 5 O +
 

Summary:  be useful to have a simple method of calibrating the ab­initio data to correspond more closely... , the predicted saddle­point geometries for HHX triatomics (X=halogen) were shown to be in good agreement with ab­initio... calculations [21]. The correlation thus helps rationalize ab­initio data and provides a means

  

Source: Agmon, Noam - Institute of Chemistry, Hebrew University of Jerusalem

 

Collection: Chemistry


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21 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

 
22 Comparison of the performance of local, gradient-corrected, and hybrid density functional models in predicting infrared intensities
 

Summary:  performance. Computed intensities were compared with results from conventional correlated ab initio methods MP... made citing the successes of DFT compared to conventional ab initio methods, in computing molecular... data than conven- tional correlated ab initio ...

  

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

 

Collection: Chemistry

 
23 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

 
24 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

 
25 MaterialsScienceandEngineeringDepartmentColloquium 4:00 p.m., monday, September 19, 2011
 

Summary:  for structure discovery. The first approach - based on evolutionary algorithms coupled to ab-initio relaxations... infrared spectrum. Cookies and coffee served at 3:30 p.m. in the T.A. Student Read Lounge. Professor Hennig

  

Source: Shim, Moonsub - Department of Materials Science and Engineering, University of Illinois at Urbana-Champaign

 

Collection: Materials Science

 
26 SRINIVASAN S. IYENGAR Molecular structure and motion determine properties including spectroscopy and reactivity. We study
 

Summary:  dynamics. Such approaches that use the Schrödinger equation in their development are called ab initio... molecular dynamics (AIMD) approaches. (The words ab initio are derived from Latin: ab stands for `from... ' and initio means `first-principles'; thus the term ...

  

Source: Iyengar, Srinivasan S. - Department of Chemistry, Indiana University

 

Collection: Chemistry

 
27 Dynamically averaged vibrational spectroscopy of protonated and hydroxide water clusters: Insights from ab initio molecular dynamics
 

Summary:  from ab initio molecular dynamics Xiaohu Li and Srinivasan S. Iyengar, Department of Chemistry, Indiana... in the protonated and hydroxide water clusters using ab initio molecular dynamics, inclusive of nuclear quantum... an important role on the vibrational spectrum of hydroxide water clusters. Our tool ...

  

Source: Iyengar, Srinivasan S. - Department of Chemistry, Indiana University

 

Collection: Chemistry

 
28 PhD Project Pressure-induced metal-insulator transition on solid Tellurium and liquid iodine
 

Summary:  lacking (e.g hydrogen itself [4]). At present, ab initio techniques (e.g. DFT) appear to be the most... is an ideal tool to probe them. Ab-initio DFT calculation using Quantum Espresso (QE) code will be performed... in a standard HPC grant of CASPUR in order to perform ab-initio molecular dynamics ...

  

Source: Roma "La Sapienza", Università di - Dipartimento di Fisica, Quantum Optics Group

 

Collection: Physics

 
29 The vibrational spectra including matrix isolation, conformations and ab initio calculations of 4-azidobut-1-yne
 

Summary:  : Conformations; Azides; Infrared spectroscopy; Raman spectroscopy; Ab initio calculations 1. Introduction In 4... The vibrational spectra including matrix isolation, conformations and ab initio calculations of 4... ­N bonds, respectively. Fully optimised ab ...

  

Source: Sklenak, Stepan - Department of Chemical Physics, Jaroslav Heyrovsky Institute of Physical Chemistry

 

Collection: Chemistry

 
30 Calculating the Keldysh adiabaticity parameter for atomic, diatomic, and polyatomic molecules
 

Summary:  to occur for benzene above 1.25 V/Å using the ab initio potential. This field for barrier suppression... -range potential with ab initio elec- trostatic potential energy surfaces. The Keldysh adiabaticity parameter can... and molecular electrostatic potential energy surfaces was performed using ...

  

Source: Levis, Robert J. - Department of Chemistry, Temple University

 

Collection: Chemistry

 
31 Mass Spsctromatry andlo"Prc"Xs.ses
 

Summary:  Processes 149/150 (1995) 167-177 Combined infrared and ab initio study of the H2-HNl complex* E.J. Bieske... spectroscopic and ab initio studies of the Hz-HN: proton-bound complex are presented. Infrared spectra of mass... is obscured by lifetime broadening. The ...

  

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

 

Collection: Chemistry

 
32 Spectrochimica Acta Part A 58 (2002) 673690 Ab initio rotationvibration spectra of HCN and HNC
 

Summary:  Spectrochimica Acta Part A 58 (2002) 673­690 Ab initio rotation­vibration spectra of HCN and HNC... Abstract We have calculated an ab initio HCN/HNC linelist for all transitions up to J=25 and 18000 cm-1... of the HNC bands have not been previously studied. Our line intensities reproduce via fully ...

  

Source: Harris, Gregory J. - Department of Physics and Astronomy, University College London

 

Collection: Physics

 
33 Water in the Gas Phase Monday 13 Tuesday 14 June 2011
 

Summary:  Water dimer far IR spectrum and IR shifts from a recent ab initio potential 15.30 Giovanna Tinetti Water... Water vapour continuum absorption in the mid-infrared 10 and 4 micron atmospheric windows 14.15 Jose... Airborne and satellite remote sensing of the mid-infrared water vapour continuum 11.00 Claude ...

  

Source: Isaac Newton Institute for Mathematical Sciences

 

Collection: Mathematics

 
34 AUGUSTUS as ab initio method Mario Stanke
 

Summary:  AUGUSTUS as ab initio method Mario Stanke Institut f¨ur Mikrobiologie und Genetik Universit¨at G... ¨ottingen Germany AUGUSTUS as ab initio method ­ p.1/8 #12;Application Flow Input: DNA sequence s AUGUSTUS... algorithm This parse defines the predicted gene structure (only CDS, 1 transcript). AUGUSTUS as ...

  

Source: Foissac, Sylvain - Centre de Regulació Genòmica, Barcelona

 

Collection: Biotechnology

 
35 Mon. Not. R. Astron. Soc. 367, 400406 (2006) doi:10.1111/j.1365-2966.2005.09960.x Improved HCN/HNC linelist, model atmospheres and synthetic spectra
 

Summary:  using the lab-determined energy levels where available, and the ab initio energy levels otherwise... available an extensive and accurate ab initio HCN and HNC linelist. This linelist has been used to compute... . In this work, we assign approximate quantum numbers to 20 000 of the HPT ab ...

  

Source: Harris, Gregory J. - Department of Physics and Astronomy, University College London

 

Collection: Physics

 
36 Ab initio melting curve of copper by the phase coexistence approach L. Vocadloa)
 

Summary:  Ab initio melting curve of copper by the phase coexistence approach L. Vocadloa) Department... Street, London, WC1E 6BT, United Kingdom Received 23 October 2003; accepted 13 November 2003 Ab initio... calculations of the melting properties of copper in the pressure range 0­100 GPa are reported. The ...

  

Source: Alfè, Dario - Departments of Earth Sciences & Physics and Astronomy, University College London

 

Collection: Physics ; Geosciences

 
37 Ab initio melting curve of copper by the phase coexistence approach L. Vocadloa)
 

Summary:  Ab initio melting curve of copper by the phase coexistence approach L. Vocadloa) Department... Street, London, WC1E 6BT, United Kingdom Received 23 October 2003; accepted 13 November 2003 Ab initio... calculations of the melting properties of copper in the pressure range 0­100 GPa are reported. The ...

  

Source: Price, G. David - Department Earth Sciences, University College London; Voèadlo, Lidunka - Department Earth Sciences, University College London

 

Collection: Chemistry ; Geosciences ; Materials Science

 
38 Infrared Spectroscopy of Bis(4-nitrophenyl) Disulfide Grown on a Pb Layer M. D. McCluskey, D. I. Grover, and K. K. Zhuravlev
 

Summary:  and infrared spectroscopy. The optimized structure of the molecule was determined by ab initio calculations... may be a result of absorption by the Pb layer. Ab initio calculations were performed in order... Infrared Spectroscopy of Bis(4-nitrophenyl) Disulfide Grown ...

  

Source: McCluskey, Matthew - Department of Physics and Astronomy, Washington State University

 

Collection: Physics

 
39 Vacancy-Hydrogen Complexes in Germanium B. J. Coomer , P. Leary , M. Budde , B. Bech Nielsen ,
 

Summary:  the relaxed structures. Key words: Ge, H, vacancy, complexes, Ab Initio theory Introduction The tendency... of the local vibrational modes. We discuss the results of infrared experiments on ion-implanted Ge and ab... -hydrogen complexes in germanium. The re- sults are compared with recent ...

  

Source: Jones, Robert - School of Physics, University of Exeter

 

Collection: Materials Science

 
40 920 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


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41 Author's personal copy Ab initio calculations of thermal radiative properties: The semiconductor GaAs
 

Summary:  : GaAs Radiation Ab initio Calculation a b s t r a c t Spectral reflectance of GaAs from infrared (IR... Author's personal copy Ab initio calculations of thermal radiative properties: The semiconductor Ga... ) to ultra-violet (UV) bands is predicted using ab ...

  

Source: Ruan, Xiulin - School of Mechanical Engineering, Purdue University

 

Collection: Engineering ; Materials Science

 
42 JOURNAL DE PHYSIQUE IV ColloqueC7,supplCment au Journal de Physique In, Vol. 1,dhembre 1991
 

Summary:  transform spectra are reviewed, and spectroscopicconstants arecomparedwith ab initio predictions... became possible for light molecules such as Li2, and high quality ab initio potential energy curves have... caused by predissociation of b 31T, by a 3 ~ : and our measurements are in good agreement with ...

  

Source: Ecole Polytechnique, Centre de mathématiques

 

Collection: Mathematics

 
43 Improving the accuracy of HCN/HNC opacity data and accounting for isotopomers.
 

Summary:  J, 578, 657, is the most accurate and extensive ab initio linelist in existence, which has been used... from the usual accuracy problems in ab initio data. The line positions of some overtone bands deviate... determined HCN energy levels for their ab initio ...

  

Source: Harris, Gregory J. - Department of Physics and Astronomy, University College London

 

Collection: Physics

 
44 Halide adsorption on single-crystal silver substrates: dynamic
 

Summary:  Halide adsorption on single-crystal silver substrates: dynamic simulations and ab initio density... potential with input from ab-initio DFT slab calculations: Surface Solution Lateral potential on surface #12

  

Source: Rikvold, Per Arne - Department of Physics, Florida State University

 

Collection: Physics

 
45 Princeton Institute for Computational Science (PICSciE) Colloquium: Materials Properties from ab-initio Simulations
 

Summary:  Princeton Institute for Computational Science (PICSciE) Colloquium: Materials Properties from ab-initio... , using ab-initio, quantum simulations, in particular first principles molecular dynamics and Quantum

  

Source: Singh, Jaswinder Pal - Department of Computer Science, Princeton University

 

Collection: Computer Technologies and Information Sciences

 
46 University of Maryland Symposium on Theoretical Chemistry 15 April 2009, 9:00 AM
 

Summary:  Speakers Joel Bowman (Emory University) "Ab initio-based full dimensional water dimer and trimer potentials... and on towards a general ab initio potential for water" Kenneth Jordan (University of Pittsburgh) Millard

  

Source: Krylov, Anna I. - Department of Chemistry, University of Southern California

 

Collection: Chemistry

 
47 Journal of Molecular Structure, 218 (1990)285-289 Elsevier Science Publishers B.V., Amsterdam -Printed in The Netherlands
 

Summary:  atom for ROH molecules where R = H, CH3, NH2, HO and F, are calculated by the ab initio method using... by the vibrational motion, by using ab initio quantum mechanical-- calculations. The APT formalism (ref. 1) is one... - Printed in The Netherlands INTERPRETATION OF INFRARED ...

  

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

 

Collection: Chemistry

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

Summary:  , PM3) and ab initio (about fifteen DFT and RHF basis sets). Bond length matrix mxn (m = number... structure was optimized using various methods. In general, ab initio bond lengths are closer to experimental... of ab initio and also methods of the same level of ...

  

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

 

Collection: Chemistry

 
49 Symposium on Chemical Physics at the University of Waterloo
 

Summary:  and Chiral Recognition Using Spectroscopic and Ab Initio Method 2:15 ­ 2:30 C. Linton,a T. Ma,b T. C. Steimle... )-(-)-Methyl Lactate in H2O and in CH3OH: Experimental and ab initio Analyses 16b) Maryam Ebrahimi and Kam Tong Leung... Spectra and ab initio ...

  

Source: Le Roy, Robert J. - Department of Chemistry, University of Waterloo

 

Collection: Chemistry

 
50 CSAR Focus, Edition 4, January 2000.CSAR Focus, Edition 4, January 2000.CSAR Focus, Edition 4, January 2000.CSAR Focus, Edition 4, January 2000.CSAR Focus, Edition 4, January 2000.44444 TTTTTurururururing Pring Pring Pring Pring Probes the Earobes the Ear
 

Summary:  . Parameter-free ab initio techniques based on density functional theory (DFT) have recently made enormous... unnecessary.With ab initio molecular-dynamics methods (Car- Parrinello)4 , this is true for both liquids... , January 2000.66666 Figure 2 compares our ab ...

  

Source: Alfè, Dario - Departments of Earth Sciences & Physics and Astronomy, University College London

 

Collection: Physics ; Geosciences

 
51 In the Laboratory 1702 Journal of Chemical Education Vol. 76 No. 12 December 1999 JChemEd.chem.wisc.edu
 

Summary:  to a particularly large or small GWP. Discussion It should be noted that ab initio methods have been used... ). The use of such ab initio methods (in conjunction with visualization software) presents an additional... on the strength with which a given species absorbs infrared radiation, ...

  

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

 

Collection: Chemistry

 
52 Nuclear Structure and Reactions (Quantum Monte Carlo, Lanczos Methods, Density Functional Methods), June 6 10
 

Summary:  and new challenges in ab initio nuclear structure and nuclear reactions" 2:00 pm Bira van Kolck "Harmonic... EFT: trapped atoms and nucleons" Tuesday, June 7 10:00 am Bruce Barrett "Ab initio shell model... systems: nuclei and the unitary Fermi gas" Thursday, June 9 10:00 am Stefano Gandolfi ...

  

Source: Washington at Seattle, University of - Department of Physics, Electroweak Interaction Research Group - Neutron Beta Decay Time Reversal Invariance Test

 

Collection: Physics

 
53 Analytic three-dimensional `MLR' potential energy surface for CO2He, and its predicted microwave and infrared spectraw
 

Summary:  . The resulting pure ab initio potential provides a good representation of the experimental microwave and infrared... and describes its fit to the ab initio data. Section IV then presents predictions of the infrared and microwave... -stretch normal-mode coordinate of ...

  

Source: Le Roy, Robert J. - Department of Chemistry, University of Waterloo

 

Collection: Chemistry

 
54 J. Phys. Chem. 1990, 94, 3995-4000 Ab Initio Study of Stretch-Bend Coupling in HOOH
 

Summary:  J. Phys. Chem. 1990, 94, 3995-4000 Ab Initio Study of Stretch-Bend Coupling in HOOH 3995 Coral... University, Ithaca, New York 14853 (Received: September 25, 1989) Ab initio calculations are used... are obtained by fitting the ab initio data and are found to be ...

  

Source: Ezra, Gregory S.- Department of Chemistry and Chemical Biology, Cornell University

 

Collection: Chemistry

 
55 and Ion Processes ELSEVIER International Journal of Mass Spectrometry and lon Processes 167/168 (1997) 637-647
 

Summary:  spectroscopy. Vibrational assignments are based on ab initio calculations by taking into account complexation... of the tetrahedral monomer. © 1997 Elsevier Science B.V. © 1997 Elsevier Science B.V. Keywords: Ab initio studies... - scopy [17-23] and ab initio ...

  

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

 

Collection: Chemistry

 
56 version of 11 March 1994 RRRaaammmaaannn QQQBBBrrraaannnccchhh LLLiiinnneee SSShhhaaapppeeesss
 

Summary:  ­branch Raman line shift cross sections. More recently, an ab initio intermolecular potential for this system... quality ab initio calculations and subsequently scaled to agree with the potential inferred from the van... and the scaled ab initio potential is in good ...

  

Source: Goddard Institute for Space Studies (NASA)

 

Collection: Environmental Sciences and Ecology ; Geosciences

 
57 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:  surfaces supplemented with ab initio results. The peptide backbone bonding parameters were optimized... the atomic charges, were determined by fitting ab initio interaction energies and geometries of complexes... demonstrate that use of ab initio structural and ...

  

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

 
58 Two-Dimensional Infrared Spectroscopy of Metal Carbonyls
 

Summary:  into extremely useful model systems for testing the accuracy of ab initio quantum chemical calculations. Accurate... - ern ab initio calculations are demonstrated in the context of the metal carbonyl complex Mn2(CO)10... of the complex Mn2(CO)10 that were recently obtained in our lab, as well as results from ...

  

Source: Geva, Eitan - Department of Chemistry, University of Michigan

 

Collection: Chemistry

 
59 REGULAR ARTICLE Quantitative vibronic coupling calculations
 

Summary:  -level ab initio quantum chemistry is used to calculate infrared spectra [7, 8]. The SEVI work also resulted... ), the model Hamiltonian is constructed in such a way that it reproduces an ab initio surface near the geometry... a faithful repre- sentation of the ab ...

  

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

 

Collection: Chemistry

 
60 Collision--induced absorption in the infrared: A data base for modelling
 

Summary:  of the collision­induced absorption profiles. 2 #12; Use of ab initio dipole surfaces Highly developed quantum... shape computations based on the advanced ab initio dipole sur­ faces and models of the (isotropic... . (1985). Classical multipole models: Comparison with ab ...

  

Source: Borysow, Aleksandra - Department of Physics, Michigan Technological University

 

Collection: Physics


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61 Ab-Initio calculations of proline vibrations with and without water, consequences on the infrared spectra of proline-rich proteins
 

Summary:  Ab-Initio calculations of proline vibrations with and without water, consequences on the infrared... cm-1 band assignment in gliadin infrared spectra, we chose to perform ab initio calculations... of this band, the impact of proline vibrations in a polypeptide chain is studied and ...

  

Source: Paris-Sud XI, Université de - Institut d'Optique, Laboratoire Charles-Fabry, Groupe d'Optique Atomique

 

Collection: Physics

 
62 Direct observation of a widely tunable bandgap in bilayer graphene
 

Summary:  -consistent tight-binding calculations (black trace)23 , ab initio density functional (red trace)18 , and unscreened... -binding and ab initio calculations. The ab initio 200 400 600 0 1 2 200 400 600 Absorptiondifference(%) Energy... predictions based on ...

  

Source: Martin, Michael C. - Advanced Light Source, Lawrence Berkeley National Laboratory; Zettl, Alex - Department of Physics, University of California at Berkeley

 

Collection: Materials Science ; Physics

 
63 arXiv:0709.3205v1 Large volume behaviour of YangMills propagators
 

Summary:  ) depend on the details of the chosen truncation scheme, whereas the lattice calculations are ab initio... ­Mills theory there are two confinement scenarios connected to the infrared behaviour of the gluon and ghost... propagators: the Kugo­Ojima scenario [1] and the Gribov­Zwanziger picture [2]. Both predict an ...

  

Source: Maas, Axel - Institute of Physics, Slovak Academy of Sciences

 

Collection: Physics

 
64 Ab initio cluster calculations of hydrogenated GaAs,,001... surfaces Chemical Engineering Department, University of California, Los Angeles, California 90095-1592
 

Summary:  reflectance infrared spectroscopy and ab initio cluster calculations with density-functional theory... Ab initio cluster calculations of hydrogenated GaAs,,001... surfaces Q. Fu Chemical Engineering... could be optimized by ab initio ...

  

Source: Li, Lian - Department of Physics, University of Wisconsin-Milwaukee

 

Collection: Materials Science ; Physics

 
65 Journal of Molecular Structure, 294 (1993) 75-78 Elsevier Science PublishersB.V.. Amsterdam
 

Summary:  . They are invariant under rotatian and translation of All rights reserved. #12;76 Table I.Ab initio and experimental... is taken as the exact point charge. Table III. Ab initio atomic charges and their basis set dependence... are calculated by the ub initio method using a 6-31G** basis ...

  

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

 

Collection: Chemistry

 
66 The universal interface for testing atomistic potentials
 

Summary:  with other interatomic potentials and ab-initio methods Bohumir Jelinek, CAVS, Mississippi State University... configuration files, and output files of · classical MD code implementing MEAM (LAMMPS) · ab-initio code (VASP... A tool applicable to quickly evaluate basic properties from classical interatomic potentials and ...

  

Source: Mississippi State University, Center for Advanced Vehicular Systems (CAVS)

 

Collection: Engineering

 
67 Resonant ion-dip infrared spectroscopy of benzene(methanol)m clusters R. Nathaniel Pribble, Fredrick C. Hagemeister, and Timothy S. Zwiera)
 

Summary:  in which only one absorption FIG. 9. Ab initio OH stretch harmonic frequency shifts and infrared inten... for comparison. FIG. 10. Ab initio OH stretch harmonic frequency shifts and infrared inten- sities... stretch fundamental region. The comparison of the spectra ...

  

Source: Zwier, Timothy S. - Department of Chemistry, Purdue University

 

Collection: Chemistry

 
68 Thermal Decomposition of Dichlorosilane Investigated by Pulsed Laser Powered Homogeneous Pyrolysis
 

Summary:  + HC1 A298 = 67 kcal/mol High level ab initio calculations by Schlegel and co-work- ers1 '2 predict... based on the ab initio calculations. In this work, we decomposed dichlorosilane via SF6 pho... . These results support a high activation energy, near 75 kcal/mol, as pre- dicted by the ...

  

Source: Swihart, Mark T. - Department of Chemical and Biological Engineering, State University of New York at Buffalo

 

Collection: Materials Science

 
69 10.1098/rsta.2000.0653 Introductory remarks
 

Summary:  {rotation spectrum in the infrared. Many ab initio theoretical papers have been published on this spectrum, starting... ¬e & Tennyson (1987) and applied extensively to H+ 3 by Miller & Tennyson (1989) based on the ab initio... . D. & Porter, R. N. 1976 H+ 3 : ...

  

Source: Oka, Takeshi - Department of Chemistry & Department of Astronomy and Astrophysics, University of Chicago

 

Collection: Chemistry ; Physics

 
70 Photoelectron spectroscopy of PO2 Cangshan Xu, Esther de Beer,a)
 

Summary:  of the photoelectron spectrum and is compared with ab initio calculations and previous experi- mental work... have in- vestigated PO2 in a Ne matrix using electron spin resonance. Several ab initio calculations5... and optically detected magnetic resonance studies by Francis and co-workers.8 ...

  

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

 

Collection: Chemistry

 
71 Infrared and Raman spectroscopy of the organic crystal DAST: Polarization dependence and contribution of molecular vibrations to the linear electro-optic effect
 

Summary:  in the previous chapter . Only recently was it realized in this work and by ab initio calculations of static first... Infrared and Raman spectroscopy of the organic crystal DAST: Polarization dependence... infrared spectroscopy and Raman scattering to show that molecular vibrations considerably contrib- ute

  

Source: Leonardo, Degiorgi - Departement Physik, Eidgenössische Technische Hochschule Zürich (ETHZ)

 

Collection: Physics ; Materials Science

 
72 Antiferromagnetic resonance in the cubic perovskite KNiF3 H. Yamaguchi, K. Katsumata, M. Hagiwara, and M. Tokunaga
 

Summary:  , an ab initio calculation7 gave J 81 K in reasonable agreement with the results reported by Lines.6... September 1998 Low-temperature high-magnetic-field far-infrared spectroscopy and electron... KNiF3 , the best known ex- ample of a Heisenberg antiferromagnet, and report both the far-infrared

  

Source: Tanner, David B. - Department of Physics, University of Florida

 

Collection: Physics ; Materials Science

 
73 doi:10.1016/j.gca.2004.12.011 Stable boron isotope fractionation between dissolved B(OH)3 and B(OH)4
 

Summary:  to calculate the molecular forces. Using analytical techniques and ab initio molecular orbital theory... ; Nakamoto, 1997). Another tool is ab initio molecular orbital theory (e.g., Hehre et al., 1986... are considered in section 5, while ab initio molecular orbital ...

  

Source: Zeebe, Richard E. - Department of Oceanography, University of Hawai’i at Manoa

 

Collection: Geosciences ; Environmental Sciences and Ecology

 
74 Collective Solvent Coordinates for the Infrared Spectrum of HOD in D2O Based on an ab Initio Electrostatic Map
 

Summary:  Collective Solvent Coordinates for the Infrared Spectrum of HOD in D2O Based on an ab Initio... : September 23, 2004 An ab initio MP2 vibrational Hamiltonian of HOD in an external electrostatic potential... knowledge of the solute Hamiltonian from ab ...

  

Source: Mukamel, Shaul - Department of Chemistry, University of California, Irvine

 

Collection: Chemistry

 
75 Near-infrared electronic spectrum of CH2 Jennifer L. Gottfried and Takeshi Okaa)
 

Summary:  of rCH 1.1049(41)Å and HCH 139.77(27)°,5,6 which is in agreement with the ab initio calculations... of a strong Renner­Teller interaction. There have been several ab initio calculations on the fascinating... ,11­13 have provided very accurate ab initio calcu- ...

  

Source: Oka, Takeshi - Department of Chemistry & Department of Astronomy and Astrophysics, University of Chicago

 

Collection: Chemistry ; Physics

 
76 Environmental Effects on the Formation of the Primary and Secondary Ozonides of Ethylene at Cryogenic Temperatures
 

Summary:  . The assignment of the spectra was aided by an ab initio calculation of the vibrational frequencies and infrared... with the help of an ab initio calculation. The same reaction is imperceptible in a crystalline CO2 matrix... by a considerable theoretical effort. Semiempirical15 and ...

  

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

 

Collection: Chemistry

 
77 Near-infrared spectroscopy of HD the barrier to linearity
 

Summary:  the experimental energy levels and theoretical energy levels from ab initio calculations in which the adiabatic... of accurate ab initio calculations in the challenging regime above the barrier to linearity. 4. Comparison... communication) applied their formalism using hyperspherical coordinates to the most ...

  

Source: Oka, Takeshi - Department of Chemistry & Department of Astronomy and Astrophysics, University of Chicago

 

Collection: Chemistry ; Physics

 
78 Pressure-induced metal-insulator transition on solid Tellurium and liquid Iodine
 

Summary:  willingness, the en- lightening conversations and valuable suggestions on ab-initio calculations. I would also... like to thank Prof. Leonardo Guidoni for his essential support in carrying out ab-initio molecular... during the ab-initio simulations analysis and to Dario Rocca for the support on rigid dimers molecular

  

Source: Roma "La Sapienza", Università di - Dipartimento di Fisica, Quantum Optics Group

 

Collection: Physics

 
79 Role of conduction-band filling in the dependence of InN photoluminescence on hydrostatic pressure
 

Summary:  based on ab initio calculations, taking into account the influence of conduction-band nonparabolicity... observed in related alloys such as GaN and AlN. Ab initio calculations, taking into account the influence... , the procedure employed for ab initio calculations is ...

  

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

 

Collection: Physics ; Materials Science

 
80 Ab initio Calculation of the Double Ionization of Helium in a Few-Cycle Laser Pulse Beyond the One-Dimensional Approximation
 

Summary:  . In conclusion, detailed ab initio calculations of the interaction of a strong infrared electromagnetic field... Ab initio Calculation of the Double Ionization of Helium in a Few-Cycle Laser Pulse Beyond the One... the success of this picture, the ab ...

  

Source: Becker, Andreas - JILA, University of Colorado at Boulder

 

Collection: Physics


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81 Regular Papers 1. L. Benco, R. Boca, M. Liska, P. Pelikan, A Molecular Orbital Study of the Elec-
 

Summary:  . Smrcok, L. Benco, Ab initio Hartree-Fock Study of lizardite 1T, American Miner- alogist, 81 (1996) 1405... -462. 37. L. Benco, T. Demuth, J. Hafner, F. Hutschka, Ab-initio Simulation of Dynamical Processes... , Ab-initio investigation of the adsorption of benzene in mordenite, J. Chem. Phys., 114 (2001) 3703

  

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

 

Collection: Physics ; Materials Science

 
82 Molecular Physics, Vol. 105, No. 9, 10 May 2007, vxiv Professor Pavel Rosmus
 

Summary:  -spectroscopy and ab initio SCF calculations of SCl2. Chem. Phys. Lett. 26, 20 (1974). [17] P. Rosmus, P. D. Dacre, B... . Solouki, and H. Bock, PE-spectra and ab initio calculations of SSO and NSF. Theor. Chim. Acta 35, 129... , and H.-J. Werner, Ab initio calculations ...

  

Source: Maier, John Paul - Department of Chemistry, Universität Basel

 

Collection: Chemistry

 
83 JOURNAL DE PHYSIQUE IV Colloque C4, supplkmentau Journal de Physique 111,Volume4, avril1994
 

Summary:  to investigatethe complete potential curve of the Binu state, which has been calculated by ab initio methods (5)and... of the empiricalform : To derive the parameters in this expression,we added the last four points of the ab initio curve... experimentalobservationsthus relate to the inner part of the ...

  

Source: Ecole Polytechnique, Centre de mathématiques

 

Collection: Mathematics

 
84 J. Am. Chem. SOC.1982, 104, 2719-2724 2719 reaction is afraction of the energy gap at the reactant end, and
 

Summary:  Institute of Technology, Pasadena, California 91125. Received August 14, 1981 Abstract: Ab initio... species. In this study we have carried out ab initio generalized valence bond (GVB) and configuration... eooc 0 ref A. HOOH exptl 1.463 0.967 ab initio correlated ...

  

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

 

Collection: Materials Science

 
85 Andrew Mills Holger Kreckel Manori Perera Kyle Crabtree Brian Siller Kyle Ford aamills2@illinois.edu hkreckel@illinois.edu mperera@illinois.edu kcrabtr2@illinois.edu bsiller2@illinois.edu kbford2@illinois.edu
 

Summary:  to perform high-level ab initio calculations to help guide our experiments. CCSD(T) aug-cc-pCVTZ RCCSD(T) aug... ://bjm.scs.uiuc.edu Ultrasensitive Infrared Spectroscopy of Molecular Ions Motivations Atmospheric Chemistry: Molecular ions... Spectrometer Ion Optical Design Beam Modulated TOF-MS Mid-Infrared ...

  

Source: McCall, Benjamin J. - Departments of Chemistry & Astronomy, University of Illinois at Urbana-Champaign

 

Collection: Physics ; Chemistry

 
86 Isotope dependent, temperature regulated, energy repartitioning in a low-barrier, short-strong hydrogen bonded cluster
 

Summary:  Simulations ·Ab initio molecular dynamics: Born-Oppenheimer and atom-centered density matrix propagation (ADMP... effects, in a fundamental organic hydrogen bonded system using multiple experimental (infrared multiple... -tagged Vibrational Spectroscopy ·Infrared Multi-photon Dissociation (IRMPD) ...

  

Source: Iyengar, Srinivasan S. - Department of Chemistry, Indiana University

 

Collection: Chemistry

 
87 IOP PUBLISHING JOURNAL OF PHYSICS B: ATOMIC, MOLECULAR AND OPTICAL PHYSICS J. Phys. B: At. Mol. Opt. Phys. 41 (2008) 081003 (5pp) doi:10.1088/0953-4075/41/8/081003
 

Summary:  of the two nuclei of 85% and more have been found in ab initio numerical simulations. In this communication... -delayed near-infrared laser pulse are studied by solving numerically the time-dependent Schr¨odinger equation... , which are steered by the near-infrared laser field between the two nuclei. Our ...

  

Source: Becker, Andreas - JILA, University of Colorado at Boulder

 

Collection: Physics

 
88 letters to nature NATURE |VOL 408 |21/28 DECEMBER 2000 |www.nature.com 949
 

Summary:  approach, providing stringent tests for high-level ab initio computations that aim to elucidate... to their planes. In recent years, high-level ab initio calculations on DNA base pairs have been carried out... (distinguished by peak shading and asterisks in Fig. 1), implying two different cluster structures. ...

  

Source: de Vries, Mattanjah S. - Department of Chemistry and Biochemistry, University of California at Santa Barbara

 

Collection: Chemistry

 
89 Recent Developments in ab initio Thermodynamics
 

Summary:  Recent Developments in ab initio Thermodynamics D. ALFÈ,1 G. A. DE WIJS,2 G. KRESSE,3 M. J. GILLAN4... in the computation of the free energy. We show how ab initio methods have been used to calculate the melting... Chem 77: 871­879, 2000 Key words: ab initio; free ...

  

Source: Alfè, Dario - Departments of Earth Sciences & Physics and Astronomy, University College London

 

Collection: Physics ; Geosciences

 
90 Quantum dynamics from ab initio points D. Y. Wang,a T. Peng,a J. Z. H. Zhang,a W. C Chenb and C. H. Yub
 

Summary:  Quantum dynamics from ab initio points D. Y. Wang,a T. Peng,a J. Z. H. Zhang,a W. C Chenb and C. H... calculations from ab initio points for gas phase chemical reactions. In this approach, the ab initio data... of Ðtting a global potential energy surface from the ...

  

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

 

Collection: Chemistry

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

Summary:  New Advance in Computational Chemistry: Full Quantum Mechanical ab Initio Computation... the protein molecule is decomposed into amino-acid-based fragments that are properly capped. Ab initio... are made of the computed ab initio energies with those from a force ...

  

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

 

Collection: Chemistry

 
92 SPECTROCHIMICA ELSEVIER SpectrochimicaActa Part A 52 (1996) 1479-1492
 

Summary:  SPECTROCHIMICA ACTA PART A ELSEVIER SpectrochimicaActa Part A 52 (1996) 1479-1492 An ab-initio... of Jerusalem, Jerusalem, Israel Received22 December1995;revisionaccepted19 February 1996 Abstract An ab-initio... . Keywords" Ab-initio study; Ethylene; Normal modes; Ozonides I. Introduction The Criegee mechanism [1

  

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

 

Collection: Chemistry

 
93 2009138th Annual Meeting & Exhibition noticeable. Crack formation is well investigated in theory and many techniques
 

Summary:  by thermocouples embedded in the copper mould. Ab-initio heat flows between the melt and the mould were predicted... evaluation through insulation resistance measurement, degradation testing, and infrared thermography method... . Especially an infrared camera and thermocouples were employed for the evaluation. The thermocouples ...

  

Source: Zabaras, Nicholas J. - Sibley School of Mechanical and Aerospace Engineering, Cornell University

 

Collection: Materials Science

 
94 Published: March 09, 2011 r 2011 American Chemical Society 3085 dx.doi.org/10.1021/jp2003529 |J. Phys. Chem. B 2011, 115, 30853090
 

Summary:  of Liquid Electrolytes for Li-Ion Batteries from ab initio Molecular Dynamics P. Ganesh* Center... of Li-ion batteries will eventually require quantum mechanics. We perform accurate ab initio molecular... of Li-ion batteries using ab initio methods. The calculations ...

  

Source: Pint, Bruce A. - Materials Science & Technology Division, Oak Ridge National Laboratory

 

Collection: Materials Science

 
95 PhD Project Pressure-induced metal-insulator transition on solid Tellurium and liquid iodine
 

Summary:  of the transition is still often lacking even in simple systems (e.g hydrogen itself [4]). At present, ab initio... ).On the other side the analisys of the experimental results will be accompanied by ab-initio DFT calculation... -Kronig transformation. #12;a periodic lattice makes ab ...

  

Source: Roma "La Sapienza", Università di - Dipartimento di Fisica, Quantum Optics Group

 

Collection: Physics

 
96 Chem. Rev. 1994, 94, 1975-1997 1975 Many-Body Effects in Intermolecular Forces
 

Summary:  , and statistical mechanical calculationsallow this connection to be made explicit. Ab initio quantum mechanical... . 94, No. 7 There are two common approaches to the ab initio calculation of weakly interacting systems... of BSSE, quantitative agreement between similar ab ...

  

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

 

Collection: Chemistry

 
97 Efficient ab initio sampling methods in rate constant calculations for proton-transfer reactions
 

Summary:  Efficient ab initio sampling methods in rate constant calculations for proton-transfer reactions... , 2000 is applied to an ab initio simulation of the proton transfer tautomerization reaction... covalent chemical bonds are formed or broken. In such instances, ab ...

  

Source: Schofield, Jeremy - Department of Chemistry, University of Toronto

 

Collection: Chemistry

 
98 Role of the charge transfer state in the electronic absorption of protonated hydrocarbon I. Alata1,3
 

Summary:  with ab initio calculations indicates that this behaviour is due to the nature of the excited state, which... of these excited protonated molecules is not simple to predict. From ab initio calculations it appears... ab initio calculations. Experimental The ...

  

Source: Ecole Polytechnique, Centre de mathématiques

 

Collection: Mathematics

 
99 Ab initio theory of planetary materials Artem R. Oganov*, I
 

Summary:  Ab initio theory of planetary materials Artem R. Oganov*, I , G. David PriceII and Sandro Scandolo... . Ab initio simulations play an increasingly im- portant role in the studies of deep planetary... phase boundary has been calculated in [24, 32, 33], but only the calculation in [24] was fully ...

  

Source: Oganov, Artem R. - Departments of Geosciences & Physics and Astronomy, SUNY at Stony Brook

 

Collection: Materials Science ; Physics

 
100 Multiphoton ionization photoelectron spectroscopy of acetaldehyde via the A~ 1
 

Summary:  , and to identify useful routes for preparing state-selected ions. Ab initio calculations of neutral and cation... . Inconsistencies in the literature are discussed in light of the photoelectron spectra and ab initio results... function. C. Ab initio calculations of ...

  

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

 

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


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