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Sample search results for: ab initio mp2

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1 Supporting information for "A one-electron model for the aqueous electron that includes
 

Summary:  -atom dipoles and one for the O-atom dipoles) are obtained by a fit to the MP2 polarization potential. · aperm... energies While the MP2/6-31(1+,3+)G* method affords accurate VEBEs, due to a lack of strong correlation... the relative energies of (H2O) - n cluster isomers, we use ...

  

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

 

Collection: Chemistry

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

Summary:  . 229 (1994) 191. III. Csonka, G. I., Loos, M., Kucsman, A, and Csizmadia, I. G., Ab Initio study... (1994) 203. IV. Csonka, G. I., Loos, M., Kucsman, A, and Csizmadia, I. G., Ab Initio geometry... ., The ability of the MP2 and MP3 methods to model the QCISD(T) basis ...

  

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

 

Collection: Materials Science ; Chemistry

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

Summary:  for Cys­Cys/water in- teraction energy using three levels of ab initio methods, HF, DFT/B3LYP, and MP2... 7 shows the calculated energy curve at three levels of ab initio methods: HF, DFT/B3LYP, and MP2... as de- scribed in ...

  

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

 

Collection: Chemistry

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

Summary:  , No. 1 (2004) 43­49 c World Scientific Publishing Company FULL AB INITIO COMPUTATION OF PROTEIN... (ab initio) calculation of interaction energy involving a macromolecule like protein has recently been... can be obtained to a high degree-of-accuracy by full ab ...

  

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

 

Collection: Chemistry

 
5 Hybrid correlation models based on active-space partitioning: Seeking accurate O,,N5
 

Summary:  August 2006 Møller-Plesset second-order MP2 perturbation theory remains the least expensive standard ab... excita- tions: Ecorr MP2 = 1 4ijab ij ab 2 i + j - a - b , 1 where i is the energy of orbital i and ij ab... , Ecorr CCSD = 1 4ijab ij ...

  

Source: Sherrill, David - School of Chemistry and Biochemistry, Georgia Institute of Technology

 

Collection: Chemistry

 
6 Improvement of the coupled-cluster singles and doubles method via scaling same-and opposite-spin components of the double excitation
 

Summary:  reference, after spin integration the same- spin component is ESS-MP2 corr = ijab ia jb ia jb - ib ja ij ab... ://jcp.aip.org/jcp/copyright.jsp #12;EOS-MP2 corr = ijab ia jb 2 ij ab , 14 where the orbital indices i, j, a, and b now refer... is similar to that from ...

  

Source: Sherrill, David - School of Chemistry and Biochemistry, Georgia Institute of Technology

 

Collection: Chemistry

 
7 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 dipole moment surface is calculated at the MP2 level on the same grid of points with the same basis... THE ROTATIONAL SPECTRUM AND DYNAMICAL STRUCTURE OF LiOH AND LiOD: A COMBINED LABORA- TORY AND ...

  

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

 

Collection: Physics ; Chemistry

 
8 246 List Of Abbreviations List Of Abbreviations
 

Summary:  246 List Of Abbreviations List Of Abbreviations AIEMP Ab Initio Embedding Model Potential AIMP Ab... -Configurational Self-Consistent Field ME Many-Electron MP2 Second-Order Møller-Plesset Perturbation Theory MRCI Multi... Initio Model Potential AFM Antiferromagnetic ...

  

Source: Groningen, Rijksuniversiteit - Centre for Ecological and Evolutionary Studies, Department of Marine Benthic Ecology and Evolution,

 

Collection: Biology and Medicine ; Environmental Sciences and Ecology

 
9 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

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

Summary:  the ab initio MP2 data in order to obtain agreement with experimental data on ammonia photodesorption... initio MP2 data agreed with the general shape of the analytic potential they were using and of the global... AB ...

  

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

 

Collection: Chemistry ; Materials Science

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

Summary:  Volume 185, number 3,4 CHEMICAL PHYSICS LETTERS 18 October I99 I An ab initio investigation... Received 8 July 1991 The ab initio MCSCF molecular energy, gradient, and Hessian have been evaluated... to physical, thermochemical, and occa- sionally ab initio data [4-61. ...

  

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

 

Collection: Physics ; Chemistry

 
12 Chem. Eur. J. 2005, 11, 6803 6817 2005 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim 6803 DOI: 10.1002/chem.200500465
 

Summary:  are based on the MP2/cc-pVDZ ab initio molecular constants (in contrast to the characteristics derived from... from the SCC-DFTB-D calculations were fully reoptimized at a medium ab initio correlated level (RI- MP2... ...

  

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

 

Collection: Chemistry

 
13 Subscriber access provided by Wayne State University The Journal of Physical Chemistry A is published by the American Chemical
 

Summary:  studied by ab initio direct classical trajectory calculations at the MP2/6-31G(d) level of theory. A bond... Dissociation of Acetone Radical Cation (CH 3 COCH 3+· # CH 3 CO + + CH 3· ): An Ab Initio Direct Classical... this article #12;Dissociation of Acetone ...

  

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

 

Collection: Chemistry

 
14 Accurate Energies and Structures for Large Water Clusters Using the X3LYP Hybrid Density Functional
 

Summary:  ab initio method today for calculating accurate water cluster structures and energies. We compare X3... LYP/aug-cc-pVTZ energies to the most accurate theoretical values available (n ) 2-6, 8), MP2... /mol/water. X3LYP also has ten times less BSSE than MP2 with similar ...

  

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

 

Collection: Materials Science

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

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

  

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

 

Collection: Physics ; Chemistry

 
16 Supplemental Material Chemistry of Materials 1997, 9, 28-35.
 

Summary:  -nitropyridine N-oxide (POM) and the models nitromethane and N-methylnitrone were studied with ab initio... perturbation and density functional theories. At the highest level, MP2(full)/6-311G**//MP2(full)/6-31G... .11 -563.974108 83.88 ...

  

Source: Glaser, Rainer - Department of Chemistry, University of Missouri-Columbia

 

Collection: Chemistry

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

Summary:  constant with the 00 bond length: (a) MP2/6-311G(3d,2p)ab initio results (this paper; the circles... length: (a) MP2/6-311G(3d,2p)ab initio results (this paper; the stars are the ab ...

  

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

 

Collection: Chemistry

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

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

  

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

 

Collection: Chemistry ; Biology and Medicine

 
19 Nitrosative deamination of adenine causes DNA damage Brian Hodgen, Sundeep Rayat and Rainer Glaser*
 

Summary:  the results of high level ab initio molecular orbital study conducted at the MP2(full) level of theory... favored and kinetically hardly hindered.2 At the MP2(full) level of optimization, the acyclic structure

  

Source: Glaser, Rainer - Department of Chemistry, University of Missouri-Columbia

 

Collection: Chemistry

 
20 Computational Strategies for Evaluating Barrier Heights for Gas-Phase Reactions of Lithium Enolates
 

Summary:  followed by single point MP2 calculations generally provided acceptable results compared to higher level ab... reactions by using several different ab initio and density functional theory (DFT) methods to determine... of the cost of MP2 and ...

  

Source: Ramachandran, Bala (Ramu) - Chemistry Program, Louisiana Tech University

 

Collection: Chemistry


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21 NUCLEOPHILIC ADDITIONS TO CUMULENES: "WATER CATALYSIS" OF THE HYDROLYSIS
 

Summary:  65211 The hydration of the parent carbodiimide has been studied with higher level ab initio methods... . Thermodynamic and kinetic parameters have been determined at various levels of Gaussian theory (G1, G2, G2MP2, G

  

Source: Glaser, Rainer - Department of Chemistry, University of Missouri-Columbia

 

Collection: Chemistry

 
22 COMBINATION OF PHYSICAL-ORGANIC AND THEORETICAL METHODS IN ELECTRONIC STRUCTURE ANALYSIS. OPPOSING
 

Summary:  of substituted benzenediazonium ions with ab initio methods (up to QCISD(T)//MP2). The results are consistent

  

Source: Glaser, Rainer - Department of Chemistry, University of Missouri-Columbia

 

Collection: Chemistry

 
23 Electron detachment energies in high-symmetry alkali halide solvated-electron anions
 

Summary:  energies esti- mated by implementing the model described in this work (Dmodel ) and the ab initio MP2... . Detailed numerical ab initio results for twelve species (MX)n M Li,Na; X F,Cl,Br; n 2,3) are used... the model's predicted VDEs and the ab ...

  

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

 

Collection: Chemistry

 
24 Developing a force field for simulation of poly(ethylene oxide) based upon ab initio calculations of 1,2-dimethoxyethane
 

Summary:  using B3LYP and MP2 ab initio methods, employing a range of commonly used basis sets... equilibrium. 3. Results and discussion 3.1. Ab initio structure optimizations of DME 3.1.1. MP2 optimizations... Several ...

  

Source: Wilson, Mark R. - Department of Chemistry, University of Durham

 

Collection: Chemistry

 
25 Theory of Non-Bonded Interactions: Molecular Association and Assembly C.A. Gonzalez, V.K. Shen, K.K. Irikura (838), and J.R. Errington (U. of New York, Buffalo)
 

Summary:  the realization that the use of a small basis sets such as 6- 31G with the ab initio MP2 methodology predicts... in the algorithms used in quantum chemical calculations, it is logical to expect that highly correlated ab initio... order Møeller-Plesset perturbation ...

  

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

 

Collection: Chemistry

 
26 Computing Molecular Potential Energy Surface with DIET Emmanuel Jeannot
 

Summary:  initio MP2/aug-cc-pVDZ [3] calculations as a ref- erence. Our database contains only one system: the wa... the approximation methods available, two methods called ab initio and semiempirical methods present complementary... advantages. The ab ...

  

Source: Jeannot, Emmanuel - Loria INRIA-Lorraine

 

Collection: Computer Technologies and Information Sciences

 
27 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 Martin as well in this ...

  

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

 

Collection: Chemistry

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

Summary:  chemistry at the local MP2 level cc-pVTZ -f basis set open diamonds are plotted against the the ab initio... Constructing ab initio force fields for molecular dynamics simulations Yi-Ping Liu, Kyungsun Kim, B... fields from ab ...

  

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

 

Collection: Physics ; Chemistry

 
29 J. Phys. Chem. 1995,99, 17145-17150 17145 Halon Thermochemistry: Ab Initio Calculations of the Enthalpies of Formation of
 

Summary:  of formation of CH4 and G2(MP2)and G2 Calculations. The ab initio energies were computed at the G2I2and G2(MP2... computer). As mentioned earlier the G2(MP2) energies can be obtained from the ab ...

  

Source: Zachariah, Michael R. - Departments of Chemistry & Mechanical Engineering, University of Minnesota

 

Collection: Chemistry ; Materials Science

 
30 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

 
31 Direct ab initio dynamics studies of proton transfer in hydrogen-bond Robert L. Bell and Thanh N. Truong
 

Summary:  Direct ab initio dynamics studies of proton transfer in hydrogen-bond systems Robert L. Bell... August 1994, accepted 15 September 1994) We present systematic direct ab initio dynamics studies... -order Mdller- Plesset (MP2) perturbation theory, Hartree-Fock (HF) and ...

  

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

 

Collection: Chemistry

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

Summary:  /benzamidine binding complex. In this study, the full quantum mechanical ab initio energy calculation for the entire... -based fragments that are properly capped. The present MFCC ab initio calculation enables us to obtain... force ab initio calcula- tions using ...

  

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

 

Collection: Chemistry

 
33 One-Electron Electron-Molecule Potentials Consistent with ab Initio Mller-Plesset Jack Simons*
 

Summary:  and asymptotic forms maximally consistent with MPn ab initio theory. At the MP2 level, the Hartree-Fock (HF... to the sum pol + EN(HF+MP2). C. Relating pol to the EA of MP2 Theory. To see whether pol can reproduce the ...

  

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

 

Collection: Chemistry

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

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

  

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

 

Collection: Physics

 
35 Parametrization and validation of a force field for liquid-crystal forming molecules D. L. Cheung,1,2
 

Summary:  or crystallography. Ab initio calculations can also be used. In principle, such calculations can achieve a high level... between the ab initio energies and the fitted energies to below 0.0019 eV2 . III. COMPUTATIONAL METHOD A... . Ab initio calculations Structural and ...

  

Source: Wilson, Mark R. - Department of Chemistry, University of Durham

 

Collection: Chemistry

 
36 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

 
37 Supplementary material A Comparative Study of semiempirical, ab initio and DFT methods in evaluating metal-ligand bond strength, proton affinity, and
 

Summary:  Supplementary material A Comparative Study of semiempirical, ab initio and DFT methods... PM3 HF BP86 B3LYP mPW1PW91 MPW1K MP2 Basis seta BS1 BS2 BS1 BS1 BS2 BS1 BS2 BS1 BS1 BS2 B3LYP/BS1b... LYP/BS3b 649 657 655 667 664 654 665 654 664 662 654 MP2/BS1b 701 710 715 711 ...

  

Source: Ecole Polytechnique, Centre de mathématiques

 

Collection: Mathematics

 
38 J. Phys. Chem. 1992,96, 1767-1774 1767 Acknowledgment. We thank the National Sciences and En-
 

Summary:  Motor Company, Dearborn, Michigan 48121-2053 (Received: August 5. 1991) Ab initio and rate theory... at the HF/6-31GS* and MP2/6-31G** levels. In nonplanar configurationsan avoidedcrossingoccursbetween... is characterized at both the HF and MP2 levels. However, there ...

  

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

 

Collection: Chemistry

 
39 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

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

Summary:  -Condon overlap integrals based on ab initio geometries calculated by MP2 (see the text). TABLE 1: Experimental... at 3583 cm-1 from MP2 includes additional C-H stretching motions. Figure 3. (a) Ab initio ...

  

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

 

Collection: Chemistry


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41 216 J. CHEM. RESEARCH (S), 1997 J. Chem. Research (S),
 

Summary:  , Department of Chemistry, University of Leuven, Celestijnenlaan 200F, B-3001 Heverlee, Belgium Ab initio... molecular orbital calculations at the MP2 full level and density functional calculations using 6-31++G... and HCl and of the complexes were fully optimised at the ...

  

Source: Nguyen, Minh Tho - Department of Chemistry, Katholieke Universiteit Leuven

 

Collection: Chemistry

 
42 Empirical potential for the interaction between molecular hydrogen and graphite D. Y. Sun,1,2 J. W. Liu,1 X. G. Gong,3 and Zhi-Feng Liu1,
 

Summary:  -6 LJ potential to the ab initio calculated PES, be it either the FV curve or the MP2/aug-cc-pvdz curve... of the MP2/aug-cc-pvdz results FIG. 1. The ab initio PES for the interaction between H2 and coronene... level ...

  

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

 

Collection: Materials Science ; Physics

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

Summary:  to the stabilization of the HOMO.18 Figure 2. (a) Ab initio (MP2) calculated minimum energy structures of DMS... -Condon analysis using ab initio molecular structures at the MP2 level (see Table 5). Figure 4. (a) ...

  

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

 

Collection: Chemistry

 
44 Halon Thermochemistry: Calculated Enthalpies of Formation of Chlorofluoromethanes R. J. Berry*,
 

Summary:  Enthalpies of Formationa A. Ab Initio Enthalpies species exptb G2c G2(MP2)c CBS-4c CBS-Qc CH4 -74.9(0.4) -77... of Chemistry, UniVersity of North Texas, Denton, Texas 76203 ReceiVed: NoVember 22, 1995X The ab initio G2, G2... ...

  

Source: Zachariah, Michael R. - Departments of Chemistry & Mechanical Engineering, University of Minnesota

 

Collection: Chemistry ; Materials Science

 
45 IRUV double-resonance spectroscopy of the nucleobase adenine Chr. Plu tzer,b
 

Summary:  the experimental IR±UV double resonance spectra with ab initio based normal mode calculations. The observed... 100 to 3700 cmÀ1 .7 Matrix isolation spectra in rare gases and ab initio calculations show vibrations... tautomer selected IR spectra. We compare the experi- mental results with the results of ...

  

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

 

Collection: Chemistry

 
46 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

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

Summary:  the experimental values. The ab initio energies at the MP2(full)/TZ2P// MP2(full)/TZ2P level are given in Table 3... calculated at MP2(full)TZ2P//MP2(full)TZ2P level. ...

  

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

 

Collection: Chemistry

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

Summary:  .1°. MP2 level ab initio calculations on PO2 and PO2 based on different basis sets have been performed... 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 ...

  

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

 

Collection: Chemistry

 
49 31 December 1999 Z .Chemical Physics Letters 315 1999 327334
 

Summary:  . Z .Ab initio molecular orbital MP2 and density functional theory B3LYP calculations using different... properties. Blizuyuk et al. 17 have reported ab initio HF and MP2 calculations for the dodecahedral N species... 26,27 ...

  

Source: Nguyen, Minh Tho - Department of Chemistry, Katholieke Universiteit Leuven

 

Collection: Chemistry

 
50 Theoretical Insight into the Interactions of TMA-Benzene and TMA-Pyrrole with B3LYP Density-Functional Theory (DFT) and ab Initio Second Order Mller-Plesset Perturbation
 

Summary:  -Functional Theory (DFT) and ab Initio Second Order Møller-Plesset Perturbation Theory (MP2) Calculations Tong Liu... of TMA with pyrrole and benzene by means of the B3LYP density-functional method, and by the ab initio MP2... ...

  

Source: Sussman, Joel L. - Department of Structural Biology, Weizmann Institute of Science

 

Collection: Biology and Medicine

 
51 E#cient global geometry optimization of atomic and molecular clusters
 

Summary:  this approach as a practically viable method for global optimization on ab­initio and DFT potentials [3]. Using... , which quantitatively reproduces MP2 results for these systems, are more in line with expectations from

  

Source: Neumaier, Arnold - Fakultät für Mathematik, Universität Wien

 

Collection: Mathematics

 
52 Efficient global geometry optimization of atomic and molecular clusters
 

Summary:  this approach as a practically viable method for global optimization on ab-initio and DFT potentials [3]. Using... , which quantitatively reproduces MP2 results for these systems, are more in line with expectations from

  

Source: Neumaier, Arnold - Fakultät für Mathematik, Universität Wien

 

Collection: Mathematics

 
53 Ohio University Department of Mathematics1
 

Summary:  , orthogonal projector, an orthonormal RI basis, Hartree-Fock method, density fitting and DF-MP2- R12 theory... of the identity approximate integral method on modern ab initio algorithm development. Actually I focused on RI... of the resolution of the identity approximate integral method on modern ...

  

Source: Mohlenkamp, Martin J. - Department of Mathematics, Ohio University

 

Collection: Mathematics

 
54 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

 
55 Structures, Energies, and Electrostatics for Methane Complexed with Alumina Clusters Ellen F. Sawilowsky, Oussama Meroueh, H. Bernhard Schlegel, and William L. Hase*
 

Summary:  /alumina potential energy function, derived from G2MP2 ab initio calculations for CH4 interacting with the Al2O3... for methane in these complexes is highly fluxional. Extrapolated G2MP2 well depths for the CH4- - -Al2O3, CH4... theoretically by ...

  

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

 

Collection: Chemistry

 
56 Vibrational Spectroscopy of the G, , ,C Base Pair: Experiment, Harmonic and Anharmonic Calculations, and the Nature of the Anharmonic Couplings
 

Summary:  -18 In the present work, we present the results of RI-MP2/cc-pVDZ and RI-MP2/TZVPP ab initio calculations... were scaled in the present calculation, and the results of the RI-MP2/DZ+P ab ...

  

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

 

Collection: Chemistry

 
57 Physica B 325 (2003) 172183 Energies and stabilities of sodium chloride clusters
 

Summary:  agreement with the calculations by previous empirical potentials and ab initio method. This indicates... ; Sodium chloride; Ab initio calculations 1. Introduction Since the properties of sodium chloride clusters... potential models and advanced ab initio calculations. ...

  

Source: Wang, Yayu - Department of Physics, Tsinghua University

 

Collection: Physics ; Materials Science

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

Summary:  of Ab Initio Dimerization Energies. Dimer LMP2a MP2a CCSDT limitb H2O 4.80 4.99 4.90 MeOH H2O 5.74 5... Development of a Polarizable Force Field For Proteins via Ab Initio Quantum Chemistry: First... interest. The technique allows simulation of realistic-size systems. ...

  

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

 

Collection: Physics ; Chemistry

 
59 Abstract. The second-order correlation energy of MllerPlesset perturbation theory is computed for the
 

Summary:  the following solution for the MP2 energy: JHðwÞ ¼ X ia... correction to the MP2 energy: f R12ÀSO ij ¼ ÀV 2 ij =Bij ; ð18Þ where Vij ¼ h½ijjrÀ1 12 Q12 r12 À X a j... for the ...

  

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

 

Collection: Physics ; Chemistry

 
60 An ab Initio Study of the Transition State and Forward and Reverse Rate Constants for C2H5 h H + C2H4
 

Summary:  1: Ab Initio Minimum-Energy Geometriesa 6-31G* 6-311G** 6-311+G(2df,p) coordb HF MP2 QCISD MP2 QCISD... . Much of this problem TABLE 2: Ab Initio Vibrational Frequenciesa 6-31G* 6-311G** 6-311+G(2df,p) HF ...

  

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

 

Collection: Chemistry


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61 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

 
62 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

 
63 Ab initio molecular dynamics studies of the photodissociation of formaldehyde, H2CO\H2CO: Direct classical trajectory
 

Summary:  .41 MP2 is the simplest ab initio method that treats electron correlation; B3LYP has been used... Ab initio molecular dynamics studies of the photodissociation of formaldehyde, H2CO\H2¿CO: Direct... classical trajectory calculations by ...

  

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

 

Collection: Chemistry

 
64 Neuron, Vol. 17, 2126, July, 1996, Copyright 1996 by Cell Press Numb Antagonizes Notch Signaling
 

Summary:  the localized determinant Numb selectively partitioned into the dMP2 neuron. In the ab-is segregated into dMP2... Department of Cell and Structural Biology development (Spana and Doe, 1995). The MP2 precursor develops from... to a neuroblast, but ...

  

Source: Doe, Chris - Institute of Neuroscience & Department of Biology, University of Oregon

 

Collection: Biology and Medicine

 
65 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

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

Summary:  data than conven- tional correlated ab initio methods, such as MP2. The cost effectiveness of DFT over... conventional correlated ab initio methods: second-order Moller-Plesset theory MP2 and quadratic configuration... shown ...

  

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

 

Collection: Chemistry

 
67 Abstract. Scaling factors for obtaining fundamental vibrational frequencies from harmonic frequencies
 

Summary:  -order Mùller±Plesset theory MP2 is the only conventional correlated ab initio method for which calculations... for the correlation functional (B-LYP), B3-LYP, B3-PW91 and second-order Mùller± Plesset theory with frozen core (MP2... -PW91 and ...

  

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

 

Collection: Chemistry

 
68 J. Chem. Soc., Perkin Trans. 2, 1998, 27132719 2713 Synthesis, structure, electrostatic properties and spectroscopy of
 

Summary:  natural charges at the MP2(fc)/6-311G** level of theory. Because of the greater reliability of ab initio... and spectroscopy of 3-methyl-4,5,6,7-tetrafluoro-1H-indazole. An experimental and ab initio computational study... of the parent indazole and its derivative, ...

  

Source: Lewis, Michael - Department of Chemistry, Saint Louis University

 

Collection: Chemistry

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

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

  

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

 

Collection: Chemistry ; Biotechnology

 
70 6870 J. Am. Chem. SOC.1993,115, 68704876 A Curious Artifact in the Potential Energy Surface for the
 

Summary:  F +HF -HF +F has been studied using ab initio molecular orbital theory at UHF, MP2, MP3, MP4, CCD... predict the transition state to be a highly bent Cbsymmetry structure, whereas MP2, MP3, and CCD levels... predict the Cn,symmetry structure to be a shallow minimum ...

  

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

 

Collection: Chemistry

 
71 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

 
72 Vibrational spectroscopy of ,,SO4 ...,,H2O...n clusters, n=15
 

Summary:  -water interac- tion. For example, both ab initio MP2 and density func- tional theory DFT B3LYP potentials... basis set used for ab initio MP2 calculations , as implemented in the GAUSSIAN package of electronic... -phase ...

  

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

 

Collection: Chemistry

 
73 First-principles, quantum-mechanical simulations of electron solvation by a water cluster John M. Herbert, and Martin Head-Gordon
 

Summary:  [second- order Møller-Plesset perturbation theory (MP2)], and here we show that modest levels of ab initio... -electron clusters, (H2O)n , remains poorly understood. Here, we introduce a hybrid ab initio molecular dynamics... be unfavorable water configurations. ...

  

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

 

Collection: Chemistry

 
74 -A Direct Ab Initio Dynamics Study of the Water-Assisted Tautomerization of
 

Summary:  transition-state properties when comparing it to ab initio MP2 and QCISD results, whereas B-LYP and B3-LYP... ,22,23] for studying re- actions of this type. Comparisons are macie be- tween ab initio, namely, MP2 and QCISD... -A ...

  

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

 

Collection: Chemistry

 
75 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

 
76 MOLECULAR PHYSICS, 2002, VOL. 100, NO. 6, 865874 Theoretical investigation of the transition states leading to HCl
 

Summary:  July 2001; accepted 22 September 2001) This paper describes ab initio electronic structure calculations... ) at the QCISD(T)/6-311G(d,p)// MP2/6-311G(d,p) level, and 66.9 kcal mol¡1 (71.7 kcal mol¡1 ) and 67.3 kcal mol¡1... roughly 8:1). Riehl and Morokuma [11] used ab ...

  

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

 

Collection: Chemistry

 
77 A direct ab inifio dynamics approach for calculating thermal rate constants using variational transition state theory
 

Summary:  frequencies, all three ab initio levels, MP2, QCISD, and CCSD(T), yield a similar trend. Particularly... 6 December 1993; accepted 17 February 1994) We present a new methodology, called "direct ab initio... level of ab initio ...

  

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

 

Collection: Chemistry

 
78 A Reassessment of the Bond Dissociation Energies of Peroxides. An ab Initio Study
 

Summary:  A Reassessment of the Bond Dissociation Energies of Peroxides. An ab Initio Study Robert D. Bach... , and 48 kcal/mol for HC(O)OOH and CH3C(O)OOH. The G2(MP2) results are similar and, additionally, give bond... accurately predicted by high-level ab initio theory,7-10 ...

  

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

 

Collection: Chemistry

 
79 J. Am. Chem. SOC.1993,115, 8763-8769 8763 Structure and Reactivity of Diamidoiron(111) Hydroperoxide.
 

Summary:  the 3-21G basis and the Wachters-Hay basis set (augmentedwith an f function on iron). The MP2 level... of semiempirical quantum calculations have described such model heme complexes.5a4 Ab initio calculations have... , 1993 Bach et 41. There have been no high-level ab ...

  

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

 

Collection: Chemistry

 
80 Cube to cage transitions in (H2O)n (n 12, 16, and 20) Laura S. Sremaniak, Lalith Perera, and Max L. Berkowitz
 

Summary:  . The S6 hexamer was the minimum energy structure in ab initio calculations at the MP2 level with a TIP4P... to determine the minimum energy structures each favored. Ab initio calculations were done on several minima... by Xantheas5 in high level ...

  

Source: Perera, Lalith - Laboratory of Structural Biology, National Institute of Environmental Health Sciences

 

Collection: Biology and Medicine ; Chemistry


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

Summary:  .) 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 Ab Initio Potential Model... , "Ab Initio Calculations of Infrared Absorption ...

  

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

 

Collection: Engineering

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

Summary:  t2 + t~ a~ + e Experiment 3343.1 a 1447.2 b HF c 3237 1675 3343 1451 MP2 d 3256 1671 3382 1430 Ab... 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 ...

  

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

 

Collection: Chemistry

 
83 Subscriber access provided by Wayne State University The Journal of Physical Chemistry A is published by the American Chemical
 

Summary:  initio direct classical trajectory calculations at the MP2/6-31G(d) level of theory. A bond additivity... Nonstatistical Branching Ratio in the Dissociation of Pentane-2,4- dione Radical Cation: An Ab Initio Direct... : An Ab Initio Direct ...

  

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

 

Collection: Chemistry

 
84 1 INTRODUCTION Theories of the mineral-water interface or electrical
 

Summary:  the ab initio structures fairly accurately. These surface structures and force field parameters were used... -BLYP, on molecular cluster Ti(OH)4(H2O). We used the MP2/6-311+G(d,p) CHelpG (Breneman and Wiberg, 1990) charges... the MP2/6-311+G(d,p) basis set in Gaussian ...

  

Source: South Bohemia, University of - Faculty of Science

 

Collection: Multidisciplinary Databases and Resources ; Environmental Sciences and Ecology

 
85 Study of halogencarbon dioxide clusters and the fluoroformyloxyl radical by photodetachment of X (CO2) (X I,Cl,Br) and FCO2
 

Summary:  by as much as 10° in Cl CO2 . Ab initio calculations and electrostatic models are used to describe... the ground state. Vibrational frequencies are assigned with the assistance of ab initio calculations. The FCO... spectroscopy.8 Ab initio cal- culations on FCO2 and ...

  

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

 

Collection: Chemistry

 
86 Study of N2O2 by photoelectron spectroscopy of N2O2 Don W. Arnolda)
 

Summary:  . At this TABLE IV. Ab initio results for N2O2 singlet calculations.a State HF/6-31 G* MP2/6-31 G* Mode HF/6-31 G... frequency results at the MP2/6-31 G* level. TABLE V. Ab initio results for N2O2 triplet calculations.a 3 A2... ...

  

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

 

Collection: Chemistry

 
87 High-Level ab Initio and Density Functional Theory Evaluation of Combustion Reaction Energetics: NO2 and HONO Elimination from Dimethylnitramine
 

Summary:  functional methods, in addition to MP2, G2(MP2), and QCISD ab initio theories using the cc-pVDZ basis set... High-Level ab Initio and Density Functional Theory Evaluation of Combustion Reaction Energetics: NO... efficiency and ...

  

Source: Truong, Thanh N. - Department of Chemistry, University of Utah; Utah, University of - Center for the Simulation of Accidental Fires and Explosion

 

Collection: Chemistry ; Computer Technologies and Information Sciences ; Engineering

 
88 phys. stat. sol. (b) 217, 357 (2000) Subject classification: 71.15.Fv; 71.15.Mb; 78.30.Jw; S12
 

Summary:  with ab initio and semiempirical quantum chemistry data. These developments provide a fast and reliable... for variable chemical environ- ments. The so called ab initio methods, on the other hand, have been shown... are post-Hatree-Fock meth- ods like MP2, but they ...

  

Source: Kaxiras, Efthimios - School of Engineering and Applied Sciences, Harvard University

 

Collection: Physics ; Materials Science

 
89 Comparison of Ab Initio and Density Functional Methods for Vibrational
 

Summary:  -- --< < Comparison of Ab Initio and Density Functional Methods for Vibrational Analysis of TeCl4... : Vibrational analysis of tellurium tetrachloride, TeCl , was4 Z .performed with Hartree Fock HF , MP2... and Wadt. The molecular geometry is best wreproduced at the HF and ...

  

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

 

Collection: Materials Science ; Chemistry

 
90 Infrared photodissociation spectra of CH3 Arn complexes ,,n 18... Rouslan V. Olkhov, Sergey A. Nizkorodov, and Otto Dopfera)
 

Summary:  minimum structure of the complex predicted by ab initio calculations at the MP2 level, whereby the Ar atom... ab initio calculation on CH3 ­Arn complexes (n 0­3) Ref. 13 at the MP2/6-311G level of theory... with the scaled ...

  

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

 

Collection: Chemistry

 
91 Comparison of Quantum Mechanics and Molecular Mechanics Dimerization Energy Landscapes for Pairs of Ring-Containing Amino Acids in Proteins
 

Summary:  - formations. MP2/aug-cc-pVDZ level ab initio calculations were used as a compromise between computational... discrepancies between MP2 and HF ab initio landscapes which are greater on average than the differences between... ...

  

Source: Morozov, Alexandre V. - Department of Physics and Astronomy, Rutgers University

 

Collection: Biology and Medicine ; Physics

 
92 Raman and IR spectra of butane: Anharmonic calculations and interpretation of room temperature spectra
 

Summary:  is found superior to MP2, though both methods give good accord with experiment. The theoretical results... resolution experimental methods, much more accurate ab initio calculations, and considerable attention... .2. Computational methods 2.2.1. Ab initio calculations ...

  

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

 

Collection: Chemistry

 
93 30 June 2000 Z .Chemical Physics Letters 324 2000 149155
 

Summary:  Z .agreement between density functional theory DFT calculations and all-electron MP2 results... . Good agreement between DFT and MP2 results is also observed for the potential experienced... with the ab initio results. q 2000 Elsevier Science B.V. All rights reserved. ...

  

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

 

Collection: Physics ; Materials Science

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

Summary:  initio energies compared to the full system ab initio calculations. The MFCC approach is linear scaling... large biological molecules in a consistent quantum me- chanical fashion using a variety of ab initio... meth- ods such as HF, DFT, MP2, ...

  

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

 

Collection: Chemistry

 
95 Universit de Bourgogne Tomsk State University
 

Summary:  theory, i. e. at the MP2-F12 level [10]. One of the limitations in ab initio quantum chemistry... ,version1-9Sep2011 #12;Abstract In the present thesis both ab initio and analytical calculations were... and congurations in the approximation of the rigid interacting ...

  

Source: Ecole Polytechnique, Centre de mathématiques

 

Collection: Mathematics

 
96 Emission Spectroscopy of Dissociative Allyl Iodide and Allyl Alcohol Excited at 199.7 nm B. F. Parsons, D. E. Szpunar, and L. J. Butler*
 

Summary:  at 199.7 nm. Ab initio calculations at the configuration interaction with single excitation (CIS) level... of the molecule in the Franck-Condon region of the excited state. The emission spectrum along with the ab initio... as two conformers at room temperature, cis (18%) and gauche (82%). ...

  

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

 

Collection: Chemistry

 
97 Noncovalent Interactions in Extended Systems Described by the Effective Fragment Potential Method: Theory and Application to Nucleobase Oligomers
 

Summary:  is a computationally inexpensive alternative to high-level ab initio calculations, it is possible to go beyond... . For small systems, highly accurate results can be obtained using reliable ab initio methods.1,25-29 Although... the total ab initio energy of the water ...

  

Source: Herbert, John - Department of Chemistry, Ohio State University; Krylov, Anna I. - Department of Chemistry, University of Southern California

 

Collection: Chemistry

 
98 Unimolecular Dissociation of Formyl Halides HXCO f CO + HX (X) F, Cl): An Ab Initio Direct Classical Trajectory Study
 

Summary:  Unimolecular Dissociation of Formyl Halides HXCO f CO + HX (X) F, Cl): An Ab Initio Direct... calculations at the MP2/6-31G(d,p) level of theory and have been compared to similar calculations for H2CO... energy surface (PES) of HFCO by ab initio methods at the ...

  

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

 

Collection: Chemistry

 
99 Photoelectron Spectroscopy of SO3 -at 355 and 266 nm
 

Summary:  ) and vertical detachment energy (VDE) of SO3 have also been calculated with ab initio (MP2 and CCSD(T)) and DFT... These experimental studies have been complemented by a number of ab initio calculations on the ground electronic... (d) and post-Hartree- Fock ...

  

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

 

Collection: Chemistry

 
100 The prediction of molecular equilibrium structures by the standard electronic wave functions
 

Summary:  as predicted by the following standard electronic ab initio models: Hartree­Fock HF theory, Mo... "ller­Plesset theory to second, third, and fourth orders MP2, MP3, and MP4 , coupled-cluster singles and doubles CCSD... distances close to the basis-set limit for all models. The models HF, ...

  

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

 

Collection: Physics ; Chemistry


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