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Sample search results for: ab initio vibrational

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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 Vibrational Energy Levels and Transition Dipole Moments of CO2 molecules... .) for fast diamond growth; (2) Theoretically (ab initio, molecular dynamics and continuum models) investigate... -Lung Tsai, "Calculation of Thermophysical Properties of CO2 Gas Using ...

  

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

 

Collection: Engineering

 
2 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... as probed by vibrational spectroscopy" For additional information, ...

  

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

 

Collection: Chemistry

 
3 "Probing the Molecular and Chemical Properties of Acids at Water Surfaces"
 

Summary:  . The studies are a combination of vibrational sum frequency spectroscopic studies and ab initio molecular

  

Source: Richmond, Geraldine L. - Materials Science Institute & Department of Chemistry, University of Oregon

 

Collection: Chemistry

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

Summary:  , G. I., Keserû, G. M., Comparison of ab initio and density functional methods for the vibrational... . 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., ...

  

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

 

Collection: Materials Science ; Chemistry

 
5 Real-space Green's Function Approach for Electronic, Optical and Vibrational Spectra
 

Summary:  in recent years both in ab initio calculations and in the interpretation of various x-ray and electron... Real-space Green's Function Approach for Electronic, Optical and Vibrational Spectra J. J. Rehr... of the spectra in terms of geometrical, electronic and vibrational properties of a material. We first ...

  

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

 

Collection: Materials Science

 
6 24 Septenber 1999 Z .Chemical Physics Letters 311 1999 241247
 

Summary:  in our laboratory 6,7 w xsome time ago using an empirical 8 and an ab initio w x9 potential energy... to the ab initio surface. Recently, extended quantum-mechanical calcula- w xtions were carried out by Guo... . Comparison of the spectroscopic potential of Kauppi and Halonen 13 solid lines with the ...

  

Source: Farantos, Stavros C. - Foundation of Research and Technology, Hellas & Department of Chemistry, University of Crete

 

Collection: Chemistry

 
7 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

 
8 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 ...

  

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

 

Collection: Physics

 
9 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

 
10 Some comments on Beccerra et al., J. Phys. Chem. A 105, 1897 (2001) 4/2/01 A few roles of ab initio calculations in this paper
 

Summary:  Some comments on Beccerra et al., J. Phys. Chem. A 105, 1897 (2001) 4/2/01 A few roles of ab initio... entropy, Srxn o , from the ab initio calculations on the products and reactants (frequencies and moments... surface presumably the transition state exists on the "adiabatic" potential, i.e., when ...

  

Source: Peterson, Kirk A. - Department of Chemistry, Washington State University

 

Collection: Chemistry

 
11 Publications 1. Optical limiting properties of CdS nanowires, Muthukumar Sai, J. Reppert, C.S. Sandeep, S.
 

Summary:  structure and vibrations of p-diaminobenzene studied by ab initio calculations. W.B.Tzeng and K.Narayanan, J... structure and vibrations of hydroquinone by ab initio calculations and resonant two-photon ionization... -methylaniline in the S0 and S1 states studied by ...

  

Source: Preyer, Norris - Department of Physics and Astronomy, College of Charleston

 

Collection: Physics

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

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

  

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

 

Collection: Chemistry

 
13 Volume 185, number 3,4 CHEMICAL PHYSICS LETTERS 18 October I99 I An ab initio investigation of the potential energy function
 

Summary:  to be harmonic in the relevant vibrational coordinates. All ab initio energies and derivatives have been fitted... Volume 185, number 3,4 CHEMICAL PHYSICS LETTERS 18 October I99 I An ab initio investigation... Received 8 July 1991 The ab initio ...

  

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

 

Collection: Physics ; Chemistry

 
14 GEOPHYSICAL RESEARCH LETTERS, VOL. 27, NO. 16, PAGES 2417-2420, AUGUST 15, 2000 Thermodynamic stability of Fe/O solid solution at
 

Summary:  and the ab initio lattice vibrational frequencies, which we calculate by the small-displacement method... , London WC1E 6BT, UK. Abstract. We present a new technique which allows the fully ab initio calculation... - erence models developed recently for the ab ...

  

Source: Alfè, Dario - Departments of Earth Sciences & Physics and Astronomy, University College London; Price, G. David - Department Earth Sciences, University College London

 

Collection: Geosciences ; Materials Science ; Physics

 
15 Recent Developments in ab initio Thermodynamics
 

Summary:  - bility is reported in Refs. [29, 36 ­ 38]. The ab initio calculation of vibrational free energies also... 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 ...

  

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

 

Collection: Physics ; Geosciences

 
16 Reply to Comment on: Study of Cc and C6 with threshold photodetachment spectroscopy and autodetachment spectroscopy
 

Summary:  of an ab initio calculation of the vibrational frequencies of Cg. Their cal- culated frequencies... is discussed at length in our paper. It is based on (i) the electron affinity, which agrees with the ab initio... with the ab initio value of ...

  

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

 

Collection: Chemistry

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

Summary:  function. C. Ab initio calculations of acetaldehyde: geometry and frequency To aid in vibrational... assignments and to determine the types of motion corresponding to the measured vibrations, ab initio... TABLE I. a Experimental and ab ...

  

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

 

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

 
18 Computer simulation of low-energy excitations in amorphous silicon with voids
 

Summary:  2000 Elsevier Science B.V. All rights reserved. 1. Introduction Using ab initio molecular dynamics (MD... all the merits of ab initio approach, which makes the calculations too slow for models containing... the speed of calculations in comparison to ab initio ...

  

Source: Drabold, David - Department of Physics and Astronomy, Ohio University

 

Collection: Materials Science ; Physics

 
19 920 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

 
20 Theoretical study of collinear Be+FH(v1)-.BeF(v2) +Ha) Heloiza Schor
 

Summary:  calculations on an ab initio potential surface. For reactive trajectories the energy in product BeF vibration... ) The potential energy surface for collinear Be+FH~BeF +H has been studied at various levels of ab initio... computed ab initio. Be- ...

  

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

 

Collection: Chemistry


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21 9 July 1999 Z .Chemical Physics Letters 307 1999 453462
 

Summary:  9 July 1999 Z .Chemical Physics Letters 307 1999 453­462 www.elsevier.nlrlocatercplett Ab initio... energies from a given set of ab initio data for tetraatomic systems. The SOFA approach allows one to carry... out quantum dynamics calculation directly from pre-calculated ab ...

  

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

 

Collection: Chemistry

 
22 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

 
23 Volume 197, number 43 CHEMICAL PHYSICS LETTERS 18 September 1992 Vibrational excitation of H2 and HCl
 

Summary:  the vibrational excitation process for a general molecule AB schematically as e-+AB(q)+AB-+e-+AB(Vf), where y... calculations the nuclear potential energy curve for the neutral H2 molecule was taken from the ab initio work... - sulting curve consistent with the ab ...

  

Source: Wadehra, Jogindra M. - Department of Physics and Astronomy, Wayne State University

 

Collection: Physics

 
24 12724 Phys. Chem. Chem. Phys., 2011, 13, 1272412733 This journal is c the Owner Societies 2011 Cite this: Phys. Chem. Chem. Phys., 2011, 13, 1272412733
 

Summary:  of nonlinear vibrational spectroscopy in the C­H stretching range. In principle, detailed ab initio... -principles vibrational calculations. Simple ab initio calculations obtained within the harmonic approximation19­21 can... is employed here. Anharmonic ...

  

Source: Potma, Eric Olaf - Department of Chemistry, University of California, Irvine

 

Collection: Chemistry

 
25 Mass Spsctromatry andlo"Prc"Xs.ses
 

Summary:  -H stretch vibration, although the H2 stretch frequency is only modestly affected. Keywords: Ab initio... ) 167-177 Table 1 Ab initio harmonic vibrational frequencies and band transition moments predicted... the spectra which can be compared with the ...

  

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

 

Collection: Chemistry

 
26 Construction of an accurate potential energy surface by interpolation for quantum dynamics studies of a three-body system
 

Summary:  were nearly indistinguishable. An accurate analytic PES can be constructed with the ab initio results... to represent the PESs for chemical reactions is to fit the ab initio potential energies at many configurations... . As an alternative, a semiempirical surface1,2 is often constructed utilizing experi- ...

  

Source: Kim, Myung Soo - School of Chemistry, Seoul National University

 

Collection: Chemistry

 
27 Vibrational excitation and relaxation of five polyatomic molecules in an electrical discharge
 

Summary:  detected from the lowest stretching vibration 3. The small energy gap be- tween 4 and 3 predicted ab initio... than the ground vibrational state may be observable. To this end, re- liable ab initio calculations... on the basis of recent high-level ...

  

Source: Harvard University, Smithsonian Astrophysical Observatory, Astrochemistry Group

 

Collection: Physics

 
28 Improving the Quality of HCN/HNC and H13CN Data.
 

Summary:  , is the most accurate and extensive ab initio linelist in existence. It has been used to identify HNC... the inherent accuracy problems of ab initio data. The band centres of some overtone bands deviate by up to 10... substituted the available experimentally determined HCN energy levels for their ...

  

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

 

Collection: Physics

 
29 An adiabatic model for the photodissociation of CH3SH in the first ultraviolet absorption band
 

Summary:  ­S vibrational frequencies.26 The one in the lower frame is a two- dimensional spline fit to the ab initio data... with some excitation of the C­S stretch vibrational mode than does the calculation using the ab initio... to calculations of photo- dissociation from ...

  

Source: Butler, Laurie J. - Department of Chemistry, University of Chicago

 

Collection: Chemistry

 
30 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

 
31 THE ROTATIONAL SPECTRUM AND DYNAMICAL STRUCTURE OF LiOH AND LiOD: A COMBINED LABORA-TORY AND AB INITIO STUDY
 

Summary:  02138. Millimeter wave spectroscopy and ab initio calculations are used to explore the potential energy... THE ROTATIONAL SPECTRUM AND DYNAMICAL STRUCTURE OF LiOH AND LiOD: A COMBINED LABORA- TORY AND AB... INITIO STUDY ALDO J. APPONI, LUCY M. ZIURYS, Department of Chemistry, Department of Astronomy, and Stew

  

Source: Ziurys, Lucy M. - Steward Observatory & Department of Chemistry and Biochemistry, University of Arizona

 

Collection: Physics ; Chemistry

 
32 VOLUME 82, NUMBER 6 P H Y S I C A L R E V I E W L E T T E R S 8 FEBRUARY 1999 Ab Initio Based Tight-Binding Hamiltonian for the Dissociation of Molecules at Surfaces
 

Summary:  VOLUME 82, NUMBER 6 P H Y S I C A L R E V I E W L E T T E R S 8 FEBRUARY 1999 Ab Initio Based Tight... scheme requires only a relatively small number of ab initio energies as input and gives a reliable global... representation of the ab initio potential energy surface ...

  

Source: Complex Systems Theory Preprint/Reprint Server

 

Collection: Materials Science

 
33 version of 11 March 1994 RRRaaammmaaannn QQQBBBrrraaannnccchhh LLLiiinnneee SSShhhaaapppeeesss
 

Summary:  The ab initio potential is expected to predict the vibrational dependence of the interaction accurately... ­branch Raman line shift cross sections. More recently, an ab initio intermolecular potential for this system... quality ab initio ...

  

Source: Goddard Institute for Space Studies (NASA)

 

Collection: Environmental Sciences and Ecology ; Geosciences

 
34 Direct ab initio dynamics studies of vibrational-state selected reaction rate of the OH H2~H H2O reaction
 

Summary:  Direct ab initio dynamics studies of vibrational-state selected reaction rate of the OH H2~H H2O... the vibrational mode specific rate enhancement in the OH H2 reaction using our direct ab initio dynamics ap... have performed direct ab ...

  

Source: Truong, Thanh N. - Department of Chemistry, University of Utah

 

Collection: Chemistry

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

Summary:  vibrational entropies and melting points from ab initio calculations, and to deal with SRO beyond pair... 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 ...

  

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

 

Collection: Materials Science

 
36 Ser. A Mathematics 2004 Vol.47 Supp. 92--100 -"$#%"'&("0) molecular dynamics simulation on
 

Summary:  is not accessible in any experiments. The sophisticated Copyright by Science in China Press 2004 #12;Ab-initio... . In this paper we show that this method can be equally implemented to the ab-initio MD simulation. 2 Constant... no extra parameter is introduced. One can easily extend the above derivation to Ab-initio MD. In the ...

  

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

 

Collection: Materials Science ; Physics

 
37 Physica Scripta An International Journal for Experimental and Theoretical Physics
 

Summary:  a contribution of the dissociation channel. The ¢rst complete ab initio treatment of vibrational dynamics in e À... for rotationless vibrational states of H2 via the 2 S u resonance. Solid line, ab initio nonlocal results; dotted... of the nonresonance methods to ...

  

Source: Wadehra, Jogindra M. - Department of Physics and Astronomy, Wayne State University

 

Collection: Physics

 
38 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... in the HCN/HNC ground and vibrationally excited states with experimental and existing ab initio results... and adiabatic corrections, which are often neglected when ...

  

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

 

Collection: Physics

 
39 The ab initio Simulation of the Earth's Core Author(s): D. Alfe, M J. Gillan, L. Vocadlo, J. Brodholt, G. D. Price
 

Summary:  The ab initio Simulation of the Earth's Core Author(s): D. Alfe, M J. Gillan, L. Vocadlo, J... The ab initio simulation of the Earth's core BY D. ALFE1 2, M. J. GILLAN2, L. VOCADLO1, J. BRODHOLT1... cores with a liquid Fe containing ca. 10% S (or Si) and 8% 0. Keywords: Earth's core; iron; ...

  

Source: Voèadlo, Lidunka - Department Earth Sciences, University College London

 

Collection: Chemistry ; Geosciences

 
40 M.I.J. Probert, A.J. Fisher / Chemical Physics Letters 259 (1996) 271275 271 Potential for a novel SR experiment --
 

Summary:  parameter can be used as a signature of vibrational excitation by performing ab initio simulations on a test... µSR experiment -- the results of an ab initio study. M.I.J. Probert and A.J. Fisher Department... results for a novel muon spectroscopy experiment are described. The results ...

  

Source: Fisher, Andrew - Department of Physics and Astronomy, University College London

 

Collection: Physics ; Materials Science


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41 M.I.J. Probert, A.J. Fisher / Chemical Physics Letters 259 (1996) 271-275 271 Potential for a novel SR experiment
 

Summary:  parameter can be used as a signature of vibrational excitation by performing ab initio simulations on a test... SR experiment ­ the results of an ab initio study. M.I.J. Probert and A.J. Fisher Department... results for a novel muon spectroscopy experiment are described. The results ...

  

Source: Fisher, Andrew - Department of Physics and Astronomy, University College London

 

Collection: Physics ; Materials Science

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

Summary:  initio PES's and allow for better understanding of the sensitivity of the vibrational predissociation... (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 initio ...

  

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

 

Collection: Physics ; Chemistry

 
43 Teresa B. Freedman Complete List of Publications
 

Summary:  . Freedman and L. A. Nafie, J. Bertie and H. Wieser, Eds., Proc. SPIE 2089, 142-143 (1993). 78. "Ab Initio... in Ephedra Molecules. Experimental Measurement and Ab Initio Calculation," T. B. Freedman, N Ragunathan and S... . Alexander, Faraday Discuss. 99, 131-149 (1994). #12;81. "Experimental Measurement and ...

  

Source: Raina, Ramesh - Department of Biology, Syracuse University

 

Collection: Biotechnology ; Biology and Medicine

 
44 EUROPHYSICS LETTERS 1 January 1998 Europhys. Lett., 41 (1), pp. 37-42 (1998)
 

Summary:  EUROPHYSICS LETTERS 1 January 1998 Europhys. Lett., 41 (1), pp. 37-42 (1998) Ab initio... that extremely efficient ab initio molecular-dynamics methods, which scale almost linearly with system size, can... are immediately possible. The orbitals play a second role in ab ...

  

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

 

Collection: Chemistry ; Materials Science

 
45 10.1098/rsta.2002.0992 The ab initio simulation of the Earth's core
 

Summary:  10.1098/rsta.2002.0992 The ab initio simulation of the Earth's core By D. A l f µe1;2 , M. J... : Earth's core; iron; ab initio; molecular dynamics; computational mineral physics 1. Introduction... the physical Phil. Trans. R. Soc. Lond. A (2002) #12;The ab initio ...

  

Source: Alfè, Dario - Departments of Earth Sciences & Physics and Astronomy, University College London; Price, G. David - Department Earth Sciences, University College London

 

Collection: Geosciences ; Materials Science ; Physics

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

Summary:  T ab initio calculations, to locate the four low frequency intermolecular vibrational modes of (NO)2... .0%, respectively. These CCSD T vibrational frequencies are now the best available ab initio predictions for (NO)2... of the intermolecular modes of (NO)2 by ...

  

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

 

Collection: Chemistry

 
47 Using a classical potential as an efficient importance function for sampling from an ab initio potential
 

Summary:  Using a classical potential as an efficient importance function for sampling from an ab initio... described by such classical potentials. In such systems ab initio descriptions are often more appropriate... . Ab initio methods have been used exten- sively to calculate ...

  

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

 

Collection: Chemistry

 
48 Delivered by Ingenta to: Massoud Kaviany
 

Summary:  of Computational and Theoretical Nanoscience Vol. 5, 221­229, 2008 Ab Initio Photon-Electron and Electron-Vibration... Kaviany IP : 141.212.141.12 Wed, 20 Feb 2008 16:00:30 Ab Initio Photon-Electron and Electron-Vibration... .212.141.12 Wed, 20 Feb 2008 16:00:30 Ruan ...

  

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

 

Collection: Engineering ; Materials Science

 
49 1999 Macmillan Magazines Ltd The melting curve of iron
 

Summary:  on signi®cant advances in ab initio free energy techniques20,21 . The free energy of the harmonic vibrating... ................................................................. The melting curve of iron at the pressures of the Earth's core from ab initio calculations D. AlfeÁ*, M. J... ...

  

Source: Alfè, Dario - Departments of Earth Sciences & Physics and Astronomy, University College London; Price, G. David - Department Earth Sciences, University College London

 

Collection: Geosciences ; Materials Science ; Physics

 
50 R2PI and MATI of 2-Hydroxypyridine Bull. Korean Chem. Soc. 2002, Vol. 23, No. 2 277 Resonantly-enhanced Two-photon Ionization and Mass-Analyzed
 

Summary:  , Table 1. Ab initio vibrational frequencies are 608, 855, and 985 cm-1 for 6b+ , 1+ , and 12+ modes... in MATI spectra taken via various vibrational modes of S1 state as intermediate states. Ab initio... with the aid of ab ...

  

Source: Kim, Sang Kyu - Department of Chemistry, Korea Advanced Institute of Science and Technology

 

Collection: Chemistry

 
51 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

 
52 Vibrational Spectroscopy of the Pyridazine Cation in the Ground State Kyo-Won Choi, Doo-Sik Ahn, Joo-Hee Lee, and Sang Kyu Kim*
 

Summary:  is assigned as the 9 + (a1) mode from the comparison with ab initio vibrational frequencies of 658 or 647 cm-1... and Ab Initio Values for Vibrational Frequencies of the Pyridazine Cation observed calculated VUV- MATIa... structures and ...

  

Source: Kim, Sang Kyu - Department of Chemistry, Korea Advanced Institute of Science and Technology

 

Collection: Chemistry

 
53 International Journal of Applied Mechanics Vol. 1, No. 3 (2009) 469482
 

Summary:  ACTION-DERIVED AB INITIO MOLECULAR DYNAMICS S. JUN, S. PENDURTI, I.-H. LEE, S. Y. KIM,§ H. S. PARK§ and Y... the capabil- ity of this action-derived ab initio molecular dynamics (MD). The proposed approach is expected... dynamics; least-action principle; ab initio ...

  

Source: Boston University, Center for Nanoscience and Nanobiotechnology

 

Collection: Materials Science

 
54 Composition and temperature of the Earth's core constrained by combining ab initio calculations and seismic data
 

Summary:  from the ab initio vibrational frequencies of the Fe/X and Fe systems. We shall see that the low... Composition and temperature of the Earth's core constrained by combining ab initio calculations... ; received in revised form 21 September 2001; accepted 26 October 2001 Abstract It is shown ...

  

Source: Alfè, Dario - Departments of Earth Sciences & Physics and Astronomy, University College London; Price, G. David - Department Earth Sciences, University College London

 

Collection: Geosciences ; Materials Science ; Physics

 
55 Ab initio simulation of pressure-induced low-energy excitations in amorphous silicon Murat Durandurdu and D. A. Drabold
 

Summary:  . Stretching character of the vibrational modes, Eq. 2 . AB INITIO SIMULATION OF PRESSURE... Pressure dependence of the vibration spectrum of a-Si has been studied using an ab initio constant pressure... Ab initio simulation of ...

  

Source: Drabold, David - Department of Physics and Astronomy, Ohio University

 

Collection: Materials Science ; Physics

 
56 Collision and transport properties of RgCl,,2 P... and RgCl
 

Summary:  and chloride anion with Ar and Kr. Analytical fits to the ab initio points were shown to provide the consistent... molecular complexes like RgX2 13 or RgHX.14 The RgX systems present a challenge for modern ab initio... the state- of-art ab initio calculations were ...

  

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

 

Collection: Physics ; Chemistry

 
57 Study of Si4 and Si-using threshold photodetachment (ZEKE) spectroscopy
 

Summary:  neutral. The length and spacing of the progression is consistent with ab initio calculations performed... are compared to the previously obtained photoelectron spectra of Si- as well as ab initio calculations on Si4... spectroscopic perspective as well, since ab ...

  

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

 

Collection: Chemistry

 
58 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

 
59 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

 
60 Efforts toward Developing Direct Probes of Protein Dynamics Matthew E. Cremeens, Hiroshi Fujisaki, Yong Zhang, Jorg Zimmermann, Laura B. Sagle,
 

Summary:  an ab initio surface (B3LYP/6-31+G(d,p)) to model vibrational relaxation in the free amino acid (Figure... of ab initio calculations (Supporting Information), we assign the low frequency absorption... and Figure 1). On the basis of ab initio ...

  

Source: Straub, John E. - Department of Chemistry, Boston University

 

Collection: Chemistry


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61 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 initio quantum chemical calculations ...

  

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

 

Collection: Materials Science

 
62 Torsional vibrational levels combined with higher frequency modes of the jet-cooled p-methoxybenzyl alcohol in the S1
 

Summary:  . It seems to be that ab initio vibrational S.J. Baek et al. / Journal of Molecular Structure 611 (2002) 203... ±211 207 Fig. 3. The ab initio calculated vibrational normal modes of p-methoxybenzyl alcohol... of Molecular Structure 611 (2002) 203±211 209 Fig. 4. ...

  

Source: Kim, Sang Kyu - Department of Chemistry, Korea Advanced Institute of Science and Technology

 

Collection: Chemistry

 
63 Thermodynamics of hexagonalclosepacked iron under Earth's core conditions
 

Summary:  vibrational energy at 300 K, calculated from ab initio phonon dispersion relations for ferromagnetic b.c.c. Fe... of hexagonal­close­packed iron are calcu­ lated by direct ab initio methods over a wide range of pressures... and temperatures relevant to the Earth's core. The ...

  

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

 

Collection: Physics ; Geosciences

 
64 Modeling the dissociation and ionization of a sputtered organic molecule
 

Summary:  molecular dynamics and ab initio calculations to gain insight into the ionization and fragmentation... principles. Nevertheless classical MD can provide structural data, which can be used in ``ab initio... , the fragmentation of TPN via the ejection of a phenyl radical is energetically possible. ...

  

Source: Garrison, Barbara J.- Department of Chemistry, Pennsylvania State University

 

Collection: Chemistry ; Materials Science

 
65 Elsevier Editorial System(tm) for Journal of Nuclear Materials Manuscript Draft
 

Summary:  , vibrational frequencies and defect formation enthalpies for the Ni-Cr and Ni-Fe systems. While some ab initio... : Title: Ab initio-based diffusion theory and tracer diffusion in Ni-Cr and Ni-Fe alloys Article Type... Ridge, TN 37831-6376 Dear Dr. Mansur: Enclosed is a paper titled ...

  

Source: Wisconsin at Madison, University of - Department of Engineering Physics, Computational Materials Group

 

Collection: Fission and Nuclear Technologies ; Materials Science

 
66 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 ~ vibration of NH~--Ar. (n = 0-5). The ab initio values (HF level) are scaled to match the experimental... of the tetrahedral monomer. © 1997 ...

  

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

 

Collection: Chemistry

 
67 October 9, 2007 21:8 Wiley/CSMP Page 180 c02 2.4 Vibrational Circular Dichroism
 

Summary:  of vibrational absorp- tion spectra were provided by ab initio quantum mechanical methods. From the beginning... in Chemical Physics 2.4.3 Ab Initio Implementation Within the HA, the prediction of a vibrational absorption... . Handy, Basis set dependence of ...

  

Source: Stephens, Philip J. - Department of Chemistry, University of Southern California

 

Collection: Chemistry

 
68 Mo.12.12.2011 Dr. Pasquale Pavone
 

Summary:  first-principles methods, I will highlight the perturbative ab-initio approach. Finally, I will show how... of view, the formidable success of the theory of lattice vibrations implicitly constitutes the best proof

  

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

 

Collection: Environmental Sciences and Ecology

 
69 Integriertes Graduiertenkolleg Integrated Graduate School
 

Summary:  (snacks and drinks) 10.05.2011 Sergey Chulkov SFB 569, Hierarchische Strukturbildung "Towards an ab-initio... description of adsorbate vibrations" 24.05.2010 Anke Leitner Institut für Experimentelle Physik

  

Source: Pfeifer, Holger - Institut für Künstliche Intelligenz, Universität Ulm

 

Collection: Computer Technologies and Information Sciences

 
70 Doorway mechanism for Dissociative Electron attachment
 

Summary:  ;Doorway Step #2 Coupling with a valence state adiabatic diabatic Ab initio: Two states Balance... transfer stable anion Free electron attachment close to threshold vibrational Feshbach resonance #12

  

Source: Simons, Jack - Department of Chemistry, University of Utah

 

Collection: Chemistry

 
71 Systematic Validation and Improvement of Quantum Chemistry Methods for the Prediction of Physical and Chemical Properties
 

Summary:  -empirical Hamiltonians, wavefunction-based ab initio molecular orbital theory, and Density Functional Theory (DFT) while... are intended to help "virtual measurements" supplant "calculated results." The results from ab initio... calculations differ from experiment by systematic biases, not random errors. For ...

  

Source: Magee, Joseph W. - Experimental Properties of Fluids Group, Physical and Chemical Properties Division, National Institute of Standards and Technology

 

Collection: Chemistry

 
72 Freshwater pulse experiments The experiments in Fig. 4a simulate deglacial meltwater discharge to the Atlantic Ocean
 

Summary:  to model its behaviour at core temperatures as well as pressures, using ab initio molecular dynamics free... ,11 . For Fe, the argument in favour of b.c.c. is further strengthened by ab initio calculations showing... in the core. This was for three reasons: (1) ab ...

  

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

 

Collection: Chemistry ; Geosciences ; Materials Science

 
73 JOURNAL OF MOLECULAR SPECTROSCOPY 175, 277288 (1996) ARTICLE NO. 0033
 

Summary:  to the previous experimental results and ab initio calculations. Four hot bands have been assigned: 2n0 2 / n3 R 2... to CH2, By now, it is well-established by ab initio calculations there have been many ab initio... by Duxbury and Jungen (9) (5) were the first to ...

  

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

 

Collection: Chemistry ; Physics

 
74 American Mineralogist, Volume 85, pages xxxxxx, 2000 0003-004X/00/0002xxx$05.00 xxxx
 

Summary:  to a test material. Of the EOS considered, when compared against ab initio compressional data for hcp... to ensure that the appropriate (ideally obtained from experiments or ab initio calculations) and equa... varies as a function of pressure, using pressure-volume data obtained from ab ...

  

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

 

Collection: Chemistry ; Geosciences ; Materials Science

 
75 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

 
76 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... -density-functional pseudopotential theory is used to investigate the structural, elec- ...

  

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

 

Collection: Materials Science

 
77 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:  .; Ab initio computation of force constants. V. The anharmonic force field and vibrational frequencies... . Chem. 1990, 55, 3325-3330. 118. Fox, G. L.; Schlegel, H. B.; An ab initio study of the vibrational... spectra of C-H bonds and vibrational ...

  

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

 

Collection: Chemistry

 
78 letters to nature 172 NATURE |VOL 405 |11 MAY 2000 |www.nature.com
 

Summary:  vibrational frequencies of the Fe crystal without and with the X atom. The ab initio calculation of lattice... , and the contribution from the entropy change is also obtained from an ab initio calculation of the lattice vibrational... .pondaven@univ-brest.fr). ...

  

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

 

Collection: Materials Science ; Geosciences

 
79 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

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

Summary:  of an intra- molecular CO2 vibrational mode. The most recent ab initio potentials were obtained from MP4... ) on combining the binding energies of our 2D pure (un-morphed) ab initio surfaces with the pure CO2 vibrational... -stretch normal-mode coordinate of the CO2 ...

  

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

 

Collection: Chemistry


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81 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

 
82 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

 
83 3Reviews in Mineralogy & Geochemistry Vol. 71 pp. XXX-XXX, 2009
 

Summary:  be calculated in the framework of the QHA; in the "Ab Initio Phonons" section, we describe the DFPT approach... Properties from Ab Initio Quasi-Harmonic Phonons 3 C T k T V B D ( ) ( )= 1 12 5 3 4 3 where... by extensive numeric experience. Ab InItIo PHononS ...

  

Source: Giannozzi, Paolo - Dipartimento di Fisica, Università degli Studi di Udine

 

Collection: Physics

 
84 Physics of the Earth and Planetary Interiors 170 (2008) 5259 Contents lists available at ScienceDirect
 

Summary:  : Bcc iron Earth's core Phase stability Ab initio calculations Tetragonal strain a b s t r a c... ab initio free energy calculations at core pressures and temperatures performed on bcc iron... the effect of temperature is included using ab initio molecular dynam- ics ...

  

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

 

Collection: Physics ; Geosciences

 
85 Ultraviolet Photoelectron Spectroscopy of the tert-Butylvinylidene Anion Robert F. Gunion and W. C. Lineberger*
 

Summary:  are the descriptions of the vibrational modes deduced from the ab initio calculations of vinylvinylidene... . It is expected that ab initio calculations performed on tert-butylvinylidene would yield vibrational frequencies... is the first to be analyzed without the ...

  

Source: Lineberger, W. Carl - JILA & Department of Chemistry and Biochemistry, University of Colorado at Boulder

 

Collection: Chemistry

 
86 Curriculum Vitae of Michele Cascella, Ph.D. Present Address
 

Summary:  :19641-19646 (2006). · V. Garbuio, M. Cascella, L. Reining, R. Del Sole and O. Pulci "Ab-initio calculation... and P. Carloni "Formamide hydrolysis investigated by multiple steering ab-initio molecular dynamics"; J... position in "ab-initio molecular and materials modelling") · September 2006: First informal CMM QM

  

Source: Cuendet, Michel - Institute of Chemical Sciences and Engineering, Ecole Polytechnique Fédérale de Lausanne

 

Collection: Biology and Medicine ; Chemistry

 
87 Structure and Energetics of Vinoxide and the X(2A) and A(2A) Vinoxy Radicals Leah S. Alconcel, Hans-Ju1rgen Deyerl, Veysel Zengin, and Robert E. Continetti*
 

Summary:  and normal vibrational modes of both the B and X states using ab initio methods.8,9,16-18 The B-X electronic... .015 eV; T0,calc ) 0.92 eV) obtained from the ab initio calculations are in good accord... - and dipole-bound excited-state anion geometries have also been computed using ...

  

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

 

Collection: Chemistry

 
88 Vibrational analysis of HOCl up to 98% of the dissociation energy with a Fermi resonance Hamiltonian
 

Summary:  , which in turn enables the assignment of many additional ab initio vibrational levels. Globally, among... the bifurcations and the correspond- ing new families of periodic orbits. In Sec. VI, the ab initio vibrational... CALCULATIONS, POTENTIAL ENERGY SURFACE, AND ...

  

Source: Joyeux, Marc.- Laboratoire de Spectrométrie Physique, Université Joseph Fourier Grenoble

 

Collection: Physics

 
89 Dynamics of O,,3 Pj...Rg collisions on ab initio and scattering potentials
 

Summary:  Dynamics of O,,3 Pj...¿Rg collisions on ab initio and scattering potentials Roman V. Kremsa... ­Kr are computed at the coupled cluster single, double triple level of ab initio theory using extended basis sets... augmented by bond functions. The ab initio potentials ...

  

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

 

Collection: Physics ; Chemistry

 
90 Vibrationrotationtunneling dynamics calculations for the four-dimensional (HCl)2 system: A test of approximate models
 

Summary:  METHODS In general, ab initio studies often report vibrational fre- quencies obtained by numerically... size jmax for the HCl 2 ab initio potential. The rate of convergence for each vibrational level... in the ab initio ...

  

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

 

Collection: Chemistry

 
91 Study of Energy Flow using Ab-Initio Molecular Dynamics: Application to OH Radical Adducts in Gas Phase and Adsorbed on an Aerosol.
 

Summary:  Study of Energy Flow using Ab-Initio Molecular Dynamics: Application to OH Radical Adducts in Gas... flow was investigated by analyzing the time evolution of the dynamical spectra obtained using ab initio... . Results and Discussion OH radical adducts in Gas Phase · We have carried out ab-initio Molecular Dy

  

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

 

Collection: Chemistry

 
92 Resonant-enhanced two photon ionization and mass-analyzed threshold ionization spectroscopy of jet-cooled 2-aminopyridines
 

Summary:  assigned with the aid of ab initio calculation. All of the ring-skeletal vibrational frequencies observed... ab initio vibrational frequencies of 2AP­NH2 , 2AP­ND2 , 2AP­NHD , and 2AP­NDH in D0 states for low... of the experimental and ab ...

  

Source: Kim, Sang Kyu - Department of Chemistry, Korea Advanced Institute of Science and Technology

 

Collection: Chemistry

 
93 Ab initio chemical potentials of solid and liquid solutions and the chemistry of the Earth's core
 

Summary:  Ab initio chemical potentials of solid and liquid solutions and the chemistry of the Earth's core D... mixtures using ab initio techniques based on density functional theory DFT . The methods are designed... to give an ab initio approach to treating chemical ...

  

Source: Alfè, Dario - Departments of Earth Sciences & Physics and Astronomy, University College London; Price, G. David - Department Earth Sciences, University College London; Voèadlo, Lidunka - Department Earth Sciences, University College London

 

Collection: Chemistry ; Geosciences ; Materials Science ; Physics

 
94 Physics of the Earth and Planetary Interiors 140 (2003) 101125 The properties of iron under core conditions from first
 

Summary:  normal mode. The vibrational frequencies of a lattice can be cal- culated ab initio, by standard methods... .V. All rights reserved. Keywords: Earth's core; Molecular dynamics; Ab initio methods; Iron 1... be modelled accu- rately by quantum mechanical methods. Thus, below we outline the ...

  

Source: Alfè, Dario - Departments of Earth Sciences & Physics and Astronomy, University College London; Price, G. David - Department Earth Sciences, University College London; Voèadlo, Lidunka - Department Earth Sciences, University College London

 

Collection: Chemistry ; Geosciences ; Materials Science ; Physics

 
95 Femtosecond Transition-State Dynamics of Dissociating OCS on the Excited 1+ Potential Energy Surface
 

Summary:  -state region. This vibrational motion near the transition-state region was characterized using the ab initio... in the transition-state region was supported by the wavepacket calculation on the ab initio PES obtained... stretching mode at the transition state on the ...

  

Source: Liu, Shilin - Department of Chemical Physics, University of Science and Technology of China

 

Collection: Chemistry ; Physics

 
96 Vibrational mode and collision energy effects on proton transfer in phenol cationmethylamine collisions
 

Summary:  , vibrational frequencies, and rotational constants from our ab initio calculations were used for the complexes... cross sections and product recoil velocity distributions are reported. Ab initio calculations... photoelectron spectroscopy26 and our ab ...

  

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

 

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

 
97 Vibrational Structures of Dimethyl Sulfide and Ethylene Sulfide Cations Studied by Vacuum-Ultraviolet Mass-Analyzed Threshold Ionization (MATI) Spectroscopy
 

Summary:  vibrational structures are discussed with the aid of ab initio calculations. Ionization-induced structural... on ab initio molecular structures of thiirane in S0 and D0. In Table 4, ab initio vibrational... -Condon analysis ...

  

Source: Kim, Sang Kyu - Department of Chemistry, Korea Advanced Institute of Science and Technology

 

Collection: Chemistry

 
98 Published: June 02, 2011 r 2011 American Chemical Society 9498 dx.doi.org/10.1021/jp112109p |J. Phys. Chem. A 2011, 115, 94989509
 

Summary:  vibrational self-consistent field calculations based upon ab initio potentials, and the CP2K simulations have... of DFT and ab initio calculations. The water molecule was found to insert between OH-40... spectro- scopic measurements coupled with DFT and ab ...

  

Source: Davis, Ben G. - Department of Chemistry, University of Oxford

 

Collection: Chemistry

 
99 Thermodynamics from first principles: temperature and composition of the Earths core
 

Summary:  , and the contribution from the entropy change is obtained from an ab initio calculation of the lattice vibrational... al., 1999; Alfe` et al., 2001). The introduction of molecular dynamics in ab initio calculations (Car... , empirically parameterized potentials were tted to the ...

  

Source: Alfè, Dario - Departments of Earth Sciences & Physics and Astronomy, University College London; Price, G. David - Department Earth Sciences, University College London

 

Collection: Geosciences ; Materials Science ; Physics

 
100 First Excited and Cationic Ground States of Jet-Cooled 2-AminopyridineArn (n ) 1, 2) Clusters: Energetics and Structures
 

Summary:  by the minimum structural change. Ab initio calculated cluster structures are also reported. I. Introduction... , leading to the breakage of the plane symmetry, and this is consistent with ab initio calculation (vide... is attributed to in-plane bending mode of the 2AP-NH2 +,Ar2 cluster. The ...

  

Source: Kim, Sang Kyu - Department of Chemistry, Korea Advanced Institute of Science and Technology

 

Collection: Chemistry


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