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Sample search results for: ab initio quantum-chemical

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

Summary:  A COMBINED QUANTUM CHEMICAL, CHEMOMETRIC AND STRUCTURAL STUDY ON AROMATIC BONDS IN NUCLEOSIDES... lengths based upon the variables. Pauling potential curves, semi-empirical PM3 and ab initio HF 6-31G... to the bond type and other structural characteristics. PLS (r>0.9) and ab ...

  

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

 

Collection: Chemistry

 
2 Professor Janik's group utilizes atomistic modeling techniques, mainly first principles based electronic structure methods, to probe the relationship between the
 

Summary:  Edition (accepted for publication). 11. C. D. Taylor, M. J. Janik, M. Neurock, R. G. Kelly. "Ab Initio... . Davis, M. Neurock. "A Quantum Chemical Study of Tertiary Carbenium-Ions in Acid Catalyzed Hydrocarbon... . Davis, M. Neurock. "A Quantum Chemical Study of the ...

  

Source: Pennsylvania State University, Department of Mechanical and Nuclear Engineering, Electrochemical Engine Center

 

Collection: Engineering ; Energy Storage, Conversion and Utilization

 
3 Classical trajectory study of CD2OH ~CDO HD on potential energy surfaces constructed at various quantum chemical levels: Scaling
 

Summary:  quantum chemical levels: Scaling of product mode-specific energies Jeong Hee Moon, Sang Tae Park... by quantum chemical calculations at the semiempirical, Hartree­Fock HF , post-HF, and density functional... constructed at moderate quantum chemical levels were ...

  

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

 

Collection: Chemistry

 
4 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:  fields from ab initio quantum chemical data. In particular, we seek a general methodology... replaces force fields with energy and forces acquired directly from ab initio quantum chemical calculations... accurate than the ...

  

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

 

Collection: Physics ; Chemistry

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

Summary:  and cooperative many-body energies as given by ab initio quantum chemical calculations. The polarization model... Fluctuating Charge, Polarizable Dipole, and Combined Models: Parameterization from ab Initio... was fit to quantum ...

  

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

 

Collection: Chemistry ; Computer Technologies and Information Sciences ; Physics

 
6 , T.V. Shymchuk , R.Ya. Stetsiv, V.O. Krasnov
 

Summary:  . Using quantum-chemical calculations (ab-initio method) pro- cess of adsorption of cesium, strontium... Atomic and Molecular Structure System) basing on ab-initio method. Quantum- chemical calculations in case... . Conclusions In this work using quantum-chemical ...

  

Source: National Academy of Sciences of Ukraine, Institute for Condensed Matter Physics

 

Collection: Physics

 
7 Molecular simulation study of the c,,42... superlattice structure of alkanethiol self-assembled monolayers on Au,,111...
 

Summary:  clusters up to 5 Au atoms. Thus, it is desirable to perform ab initio quantum chemical calculations... - oped based on earlier ab initio quantum chemical calculation results. Molecular simulations were... . III. RESULTS AND ...

  

Source: Zhang, Luzheng - Department of Chemical Engineering, University of Washington at Seattle

 

Collection: Materials Science

 
8 Molecular simulation study of the c,,42... superlattice structure of alkanethiol self-assembled monolayers on Au,,111...
 

Summary:  clusters up to 5 Au atoms. Thus, it is desirable to perform ab initio quantum chemical calculations... - oped based on earlier ab initio quantum chemical calculation results. Molecular simulations were... . III. RESULTS AND ...

  

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

 

Collection: Materials Science

 
9 Description of the Electronic Structure of Organic Chemicals Using Semiempirical and Ab Initio Methods for Development of Toxicological QSARs
 

Summary:  , therefore, was to assess the use of ab initio and semiempirical quantum chemical calculations... and ab initio quantum chemical schemes.16 Another difference between Tables 2 and 3 concerns the use... descriptors. The aim of ...

  

Source: Gini, Giuseppina - Dipartimento di Elettronica e Informazione, Politecnico di Milano

 

Collection: Computer Technologies and Information Sciences ; Engineering

 
10 Accuracy of the energy partitioning data obtained by classical trajectory calculations on potential energy surfaces constructed by interpolation
 

Summary:  at the moderately high quantum chemical levels of Hartree­Fock HF , second-order Mo"ller­Plesset MP2 , quadratic... configurations by quantum-chemical methods and use these data to fit an ana- lytic function. One... of the quantum-chemical PES. Instead of con- structing a global PES, one may study the time ...

  

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

 

Collection: Chemistry

 
11 The subject of this thesis is the modelling of molecular optical response properties and the application of these models to nanostructures. There is a lot of interest in nonlinear
 

Summary:  . Sophisticated quantum chemical methods would in principle be ideal tools to investig- ate these effects, however... was in general found to be very small. An alternative approach to quantum chemical methods is based... of molecular polarizabilities (mol ) obtained from quantum ...

  

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

 

Collection: Biology and Medicine ; Environmental Sciences and Ecology

 
12 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

 
13 Development of an Accurate and Robust Polarizable Molecular Mechanics Force Field from ab Initio Quantum Chemistry
 

Summary:  a polarizable molecular mechanics model to high-quality ab initio quantum chemical data for the electrostatic... Development of an Accurate and Robust Polarizable Molecular Mechanics Force Field from ab Initio... used high-level ab ...

  

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

 

Collection: Physics ; Chemistry

 
14 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

 
15 Sociedade Brasileira de Qumica ( SBQ) e Federacin Latinoamericana de Asociaciones Qumicas (FLAQ) Reunio Anual da Sociedade Brasileira de Qumica e
 

Summary:  de Maio a 02 de Junho de 2004 Combined Partial Least Squares and Quantum Chemical Study... are studied at ab initio level and related to antimalarial activity through Partial Least Squares regression... activity. Quantum Chemical study. Molecular modeling of several ...

  

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

 

Collection: Chemistry

 
16 Molecular simulation of the vapourliquid phase coexistence of neon and argon using ab initio potentials
 

Summary:  obtained from quantum chemical ab initio calculations. A potential calculated by Woon25 eqn. (1) was used... and neon are performed with potentials obtained from quantum chemical ab initio calculations. No empirical... of ...

  

Source: Swinburne University of Technology, Centre for Molecular Simulation

 

Collection: Physics ; Computer Technologies and Information Sciences ; Chemistry

 
17 Parametrizing a polarizable force field from ab initio data. I. The fluctuating point charge model
 

Summary:  the parameters for a polarizable force field from ab initio quantum-chemical calculations, and a rigorous method... initio quantum- chemical calculations have become an increasingly impor- tant source of fitting data... Parametrizing a polarizable force field from ...

  

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

 

Collection: Physics ; Chemistry

 
18 Molecular Design Using Quantum Chemical Calculations for Property Estimation
 

Summary:  , thus limiting the predictive capabilities of these methods. Quantum chemical ab initio methods... Molecular Design Using Quantum Chemical Calculations for Property Estimation Andreas Lehmann... , Pennsylvania 16802 In this paper, we examine the combination of ...

  

Source: Maranas, Costas - Department of Chemical Engineering, Pennsylvania State University

 

Collection: Engineering ; Biotechnology

 
19 , T.V.Shymchuk , I.V.Stasyuk, T.S.Mysakovych
 

Summary:  .V.Stasyuk, T.S.Mysakovych Abstract. Using quantum-chemical calculations (ab-initio method) pro- cesses... . Conclusions In this work using quantum-chemical calculations (ab-initio method) ad- sorption of uranyl... i ( ab- initio) i i i, i, i - i ii. , UO2+ 2 , ...

  

Source: National Academy of Sciences of Ukraine, Institute for Condensed Matter Physics

 

Collection: Physics

 
20 Challenges for the application of quantum chemical calculations to problems in catalysis
 

Summary:  Challenges for the application of quantum chemical calculations to problems in catalysis ALEXIS T... -principles methods for determining catalyst activity and selectivity. Advances in quantum chemical methods and codes... the achievement of this objective. A review of current quantum ...

  

Source: Bell, Alexis T. - Department of Chemistry, University of California at Berkeley

 

Collection: Chemistry


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21 Correlation energy contribution to cohesion in covalent Peter Fulde and Gernot Stollhoff
 

Summary:  is made between ab initio calculations done within a finite basis set of Gauss-type orbitals... obtained considerable attention and calculations with quantum chemical accuracy have become available even... is to discuss those ab initio type of calculations of the ...

  

Source: Ecole Polytechnique, Centre de mathématiques

 

Collection: Mathematics

 
22 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:  -orbital conjugation. I. The alpha-thiocarbanion. A comparative quantum chemical study of the static and dynamic... of sulfur and oxygen. A comparative quantum chemical investigation of the static and dynamic properties... .; Wolfe, S.; Mislow, K.; Ab initio molecular ...

  

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

 

Collection: Chemistry

 
23 Dr. rer. nat. habil. Hans-Jurgen Eisler Professional
 

Summary:  -empirical quantum chemical calculations on fullerene cages and single wall carbon nan- otubes. Teaching assistant... ). Quantum chemical calculations on fullerenes and SWNT of their ground state geometries. Normal coordinate... Operating Systems: Unix/Linux, Windows. Applications: Quantum ...

  

Source: Busch, Kurt - Department of Physics, Univ. Karlsruhe

 

Collection: Physics ; Materials Science

 
24 The catalytic pathways of soluble methane monooxygenase (sMMO) and cytochrome P450CAM, iron-containing enzymes,
 

Summary:  -metal-containing enzymes. The studies reviewed here employ ab initio quantum chemical method based on density functional... , Whittington DA, Lippard SJ, Friesner RA: Large scale ab initio quantum chemical calculation... ...

  

Source: Gherman, Benjamin F. - Department of Chemistry, California State University at Sacramento

 

Collection: Chemistry

 
25 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

 
26 Parabolic laws of the surrounded-atom model from ab initio calculations on clusters
 

Summary:  for such small quantities can be obtained only by ab initio quantum chemical methods, using extended basis sets... 121 Parabolic laws of the surrounded-atom model from ab initio calculations on clusters A... de calculs ab ...

  

Source: Ecole Polytechnique, Centre de mathématiques

 

Collection: Mathematics

 
27 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

 
28 Chemical theory and computation ighlighting this issue of PNAS
 

Summary:  . The ligand and active site are treated quantum chemically whereas the rest of the system is treated... by molecular dynamics. In this scheme, called ab initio molecular dynamics, the forces are computed, the system... is advanced one time step, the forces are recomputed, etc. Ab ...

  

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

 

Collection: Physics ; Chemistry

 
29 INSTITUTE OF PHYSICS PUBLISHING JOURNAL OF PHYSICS: CONDENSED MATTER J. Phys.: Condens. Matter 15 (2003) S2387S2395 PII: S0953-8984(03)62668-8
 

Summary:  .edu Received 25 April 2003 Published 23 July 2003 Online at stacks.iop.org/JPhysCM/15/S2387 Abstract Ab initio... . In a series of ab initio calculations 0953-8984/03/312387+09$30.00 © 2003 IOP Publishing Ltd Printed in the UK... and Grandinetti [18] used ab initio ...

  

Source: Grandinetti, Philip J.- Department of Chemistry, Ohio State University

 

Collection: Chemistry ; Materials Science

 
30 Molecular Simulation Study of Alkyl Monolayers on Si(111) Luzheng Zhang
 

Summary:  : molecularsubstitution,substitutionpattern,andmolecular orientation on the Si(111) surface. Ab initio quantum chemical... ). To validate the force field for alkyl/Si(111), ab initio quantum chemical (QC) calculations were ...

  

Source: Zhang, Luzheng - Department of Chemical Engineering, University of Washington at Seattle

 

Collection: Materials Science

 
31 C3.3 (W. Klopper) [C3.3:1] H. Fliegl, C. Httig, and W. Klopper, Coupled-cluster response theory with linear-
 

Summary:  , 11242 (2007) [C3.3:23] T. Pankewitz and W. Klopper, Ab initio modeling of methanol interaction... accurate quantum chemical calculations, J. Chem. Phys. 129, 114308 (2008) [C3.3:37] T. Pankewitz and W... . Mavrandonakis, W. Klopper, and G.E. Froudakis, Ab initio ...

  

Source: Busch, Kurt - Department of Physics, Univ. Karlsruhe

 

Collection: Physics ; Materials Science

 
32 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

 
33 A dipole interaction model for the second hyperpolarizability
 

Summary:  investigated. The model has been para- metrized from quantum chemical calculations of at the self... between the molecular derived from quantum chemical calculations and from the IM are below 30... ,240 Sophisticated quantum chemical methods can be applied only on ...

  

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

 

Collection: Biology and Medicine ; Environmental Sciences and Ecology

 
34 Introduction to density functional Prior to describing time-dependent density functional theory, we give a short overview of the
 

Summary:  is the starting point of many ab initio quantum chemical methods. These methods expand the wave function... need to be made. The simplest ab initio quantum chemical method is the Hartree-Fock approximation where... ...

  

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

 

Collection: Biology and Medicine ; Environmental Sciences and Ecology

 
35 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

 
36 Potential energy surfaces for polyatomic reactions by interpolation with reaction path weight: CH2OH ~CHO H2 reaction
 

Summary:  be obtained from ab initio quantum chemical calculations. The surface is constructed by interpolating... J. Chem. Phys., Vol. 106, No. 3, 15 January 1997 #12;interpolation of ab initio quantum chemical... , a semiempirical ...

  

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

 

Collection: Chemistry

 
37 *Department of Crystallography, Birkbeck College, University of London, Malet Street, London WC1 7HX, UK;
 

Summary:  . This year's section on Theory and simulation begins with two reviews of ab initio protein structure... for targets of intermediate difficulty. Most of the current ab initio methods rely on statistical potentials... in ab initio protein folding will depend less on ...

  

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

 

Collection: Chemistry ; Biotechnology

 
38 Section 6 More Quantitative Aspects of Electronic Structure Calculations.
 

Summary:  ab initio quantum chemical methods are employed: orbitals, configurations, and electron correlation... -order corrections to the orbital picture are needed. The discipline of computational ab initio quantum chemistry... , solids, and all other chemical species. The ...

  

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

 

Collection: Chemistry

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

Summary:  initio quantum chemical data. The Valence Part of the Force Field section presents methods... Development of a Polarizable Force Field For Proteins via Ab Initio Quantum Chemistry: First... interest. The technique allows simulation of realistic-size systems. Employing high-level ...

  

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

 

Collection: Physics ; Chemistry

 
40 Relationships between bridging oxygen 17 O quadrupolar coupling
 

Summary:  ­9 have shown that ab initio quantum chemical calculations can be a powerful tool for researchers trying... have performed ab initio calculations on the model cluster OH 3Si­O­Si OH 3 with lithium or sodium... to connect measured 17 O NMR parameters to structural ...

  

Source: Grandinetti, Philip J.- Department of Chemistry, Ohio State University

 

Collection: Chemistry ; Materials Science


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

Summary:  in the Gas-Phase: IR/UV Experiments, Ab Initio Quantum Chemical Calculations, and Molecular Dynamic... minimized structures to a set of geometrically distinct structures. Correlated ab initio quantum chemical... optimization) ...

  

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

 

Collection: Chemistry

 
42 Characterization of Folded Conformations in a Tetrapeptide Containing Two Tryptophan Residues by Vibrational
 

Summary:  to the lack of solvent influence in the quantum chemical geometry optimizations. However, Conformations I... in the experimental spectra. It is noted that, for the peptide investi- gated here, unconstrained quantum chemical... of conformations found in solution. It is also noted that undertaking ...

  

Source: Balaram , P. - Molecular Biophysics Unit, Indian Institute of Science, Bangalore

 

Collection: Biology and Medicine

 
43 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

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

Summary:  to perform high-level ab initio calculations to help guide our experiments. CCSD(T) aug-cc-pCVTZ RCCSD(T) aug... , and combustion environments. Benchmarks for Theory: Spectroscopy is the gold standard for validating quantum... chemical calculations. Why Molecular Ions? Why High-Resolution Spectroscopy? ...

  

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

 

Collection: Physics ; Chemistry

 
45 CURRICULUM VITAE (Jan 24, 2011)
 

Summary:  and Hui Li "Protonation of Type-1 Cu Bound Histidines: A Quantum Chemical Study", Inorganic Chemistry... , 184103. 21. Dejun Si and Hui Li "Quantum Chemical Calculation of Type-1 Cu Reduction Potential: Ligand... for quantum chemical calculation: Implementation and ...

  

Source: Powers, Robert - Department of Chemistry, University of Nebraska-Lincoln

 

Collection: Chemistry

 
46 CURRICULUM VITAE (March 12, 2010)
 

Summary:  : A Quantum Chemical Study", Inorganic Chemistry, 2010, 49, 435-444 23. Yali Wang and Hui Li "Smooth potential... Physics, 2009, 131, 184103. 21. Dejun Si and Hui Li "Quantum Chemical Calculation of Type-1 Cu Reduction... , "Heterogeneous conductor-like screening solvation model for ...

  

Source: Powers, Robert - Department of Chemistry, University of Nebraska-Lincoln

 

Collection: Chemistry

 
47 List of publications M. Swart, M. van den Bosch, H.J.C. Berendsen, G.W. Canters and J.G. Snijders
 

Summary:  Reliable Force Constants from Quantum Chemical Calculations" to be submitted M. Swart, M. van den Bosch, H... of Dialkylzincs to Aldehydes Studied by High-Level Ab Initio Calculations. Similarities and Differences between

  

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

 

Collection: Biology and Medicine ; Environmental Sciences and Ecology

 
48 Saturation of the third-order polarizability of carbon nanotubes
 

Summary:  -Schrieffer-Heeger model with the Coulomb interaction included297 but the saturation limit was not investigated. Ab initio... quantum chemical calculations would in principle be a valuable tool to study of these kinds of sys- tems... if they are parametrized from a training set of molecular polarizabilities ...

  

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

 

Collection: Biology and Medicine ; Environmental Sciences and Ecology

 
49 Combined fluctuating charge and polarizable dipole models: Application to a five-site water potential function
 

Summary:  . The parametrization is based largely on quantum-chemical calculations and should be easily transferable to other... -phase properties and compared with experiment or ab initio calculations as available. The models are quite similar... has been made in ab initio molecular dynamics,1­5 in ...

  

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

 

Collection: Physics ; Chemistry

 
50 Size-scaling of the polarizability of tubular fullerenes
 

Summary:  agreement with ab initio quantum chemical methods. The reason for choosing the tubular family of fullerenes... with experiment, and the agreement with available ab initio self-consistent-field results and results from a point... ] is slightly higher than the ...

  

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

 

Collection: Biology and Medicine ; Environmental Sciences and Ecology

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

Summary:  and the large host can be calculated by ab initio quantum chemical methods. The downhill simplex algorithm... and the method/basis-set levels of the quantum chemical calculation on the MFCC-downhill simplex optimization... initio energies ...

  

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

 

Collection: Chemistry

 
52 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

 
53 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

 
54 REGULAR ARTICLE Quantitative vibronic coupling calculations
 

Summary:  using standard ab initio quantum-chemical calculations. Simple considerations of symmetry also dictate... ), the model Hamiltonian is constructed in such a way that it reproduces an ab initio surface near the geometry... a faithful repre- sentation of the ab ...

  

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

 

Collection: Chemistry

 
55 Nuclear quadrupole moment determination of 35 Br, and 127
 

Summary:  approximation schemes. Schwerdtfeger et al.38 also compared several DFT-based methods with ab initio quantum-chemical... at the halide site is calculated in several compounds of Cl, Br, and I. The ab initio full-potential linear... approach involves the calcu- lation of EFG's by ...

  

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

 

Collection: Physics ; Materials Science

 
56 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

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

Summary:  = +- = == == 2 - h 14 Ab-initio Methods (1) 8 Methods based on direct determination of electron wave fcns. are ab... e r eZ m core 1 1 0 2 1 1 0 2 2 442 44444 344444 21 h H 2 -H 15 Ab-initio Methods (2) 8 HF method... ii c 1µ µµ = = occ i ii ccP 1 2 µµ 16 Ab-initio Methods (3) 8 HF method ...

  

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

 

Collection: Mathematics

 
58 Polymers near Metal Surfaces: Selective Adsorption and Global Conformations L. Delle Site,1
 

Summary:  is simulated by molecular dynamics methods with model parameters directly derived from quantum chemical... .g., production of compact disks). We combine ab initio calculations for the interaction of fragments of bisphenol... to metal surfaces. We first describe the ab ...

  

Source: Alavi, Ali - Department of Chemistry, University of Cambridge

 

Collection: Chemistry

 
59 28 COMPUTING IN SCIENCE & ENGINEERING C O M P U T A T I O N A L
 

Summary:  quantum chemical calculations as static simulations. In these simula- tions, the PES is mapped out... and other methods that use similar strategies are collectively termed ab initio molecular dynamics methods... --any level of investment feasibly improves performance over time. Traditional ...

  

Source: Ziegler, Tom - Department of Chemistry, University of Calgary

 

Collection: Chemistry

 
60 CHE 210D: Principles of Modern Molecular Simulation Methods UCSB Department of Chemical Engineering
 

Summary:  . Topics discussed in the course include: ab initio methods, classical semi-empirical force fields, energy... available tools and Python scripting 5) Quantum chemical methods Born-Oppenheimer approximation, hydrogen... and multielectron atoms, Hartree-Fock theory and basis sets, charge-fitting, density ...

  

Source: Shell, M. Scott - Department of Chemical Engineering, University of California at Santa Barbara

 

Collection: Materials Science ; Engineering


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

  

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

 

Collection: Chemistry

 
62 This dissertation presents the results of theoretical investigations of the electron distribu-tion in crystals. Electronic and magnetic properties can be investigated using the theory
 

Summary:  of advanced ab initio quantum chemical methods that accu- rately describe the electron distribution... in this material. Ab initio calculations have been performed to clarify the character of the ground state

  

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

 

Collection: Biology and Medicine ; Environmental Sciences and Ecology

 
63 J. Am. Chem. SOC.1994,116, 11875-11882 11875 Accurate First Principles Calculation of Molecular Charge
 

Summary:  the potential applications of ab initio quantum chemical methods in the development of molecular modeling... initio quantum chemical calculations with a continuum description of the solvent to obtain accurate... Charge Distributions and Solvation ...

  

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

 

Collection: Materials Science

 
64 J. Am. Chem. SOC.1992, 114, 4265-4268 4265 allyl alcohol vs that of acrolein). Alternatively, one could argue
 

Summary:  -16-6. Dynamics of the Reaction CH20H+-+ CHO+ + H2. Translational Energy Release from ab Initio Trajectory... the classical equationsof motion of the atoms in a molecular system on ab initio potential surfaces.5 Our method... takes advantage of the fact that by using modem quantum ...

  

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

 

Collection: Physics ; Chemistry

 
65 A generalization of the charge equilibration method for non-metallic materials Razvan A. Nistor
 

Summary:  neutrality contradicts chemical intuition and our quantum chemical calculations, which find two elec... of this manuscript, we compare how well different methods reproduce partial charges obtained from quantum chemical... reproduce quantum chemical charges will later ...

  

Source: Christensen, Dan - Department of Mathematics, University of Western Ontario

 

Collection: Mathematics

 
66 Specrrockrmrco Acru. Vol.43A. No. 3. pp. 345-348. 1987. 0584-8539,X7 %3.(Xl+ 000 Prmted in Great Britam c', 1987 Pergamon Journals Ltd
 

Summary:  tested by G-sum rule graph and quantum chemical calculations. All these aspects and also the effect... obtained are given in Table 1, whose signs are identical to those obtained from quantum chemical... calculations. These were carried out at two levels: ab initio ...

  

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

 

Collection: Chemistry

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

Summary:  , using ab initio quantum chemical calculations [Hartree­Fock (HF) with 6­31G** basis set] to obtain all... and boat ET structures respec­ tively. Ab initio quantum chemical calculations 3;4 show that neutral ET... report ...

  

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

 

Collection: Materials Science

 
68 Quantum Mechanical Methods for Drug Design Ting Zhou, Danzhi Huang, and Amedeo Caflisch
 

Summary:  , 3] Because of their first principle nature, both the time-consuming ab initio methods[4] and fast... ] A comprehensive review of Kamerlin and coworkers summarizes the progresses in ab initio QM/MM free... in -stacked complexes.[84, 86, 87] High-level ab initio ...

  

Source: Caflisch, Amedeo - Department of Biochemistry, Universität Zürich

 

Collection: Biology and Medicine

 
69 Assembling gas-phase reaction mechanisms for high temperature inorganic systems based on quantum chemistry calculations
 

Summary:  chemistry; Reaction mechanism; Silicon; Aluminum; ab initio 1. Introduction Detailed chemical kinetic... thermo- chemical properties of potentially important chemical species, using ab initio or density... to carry out the ab initio and density functional theory ...

  

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

 

Collection: Materials Science

 
70 31 December 1999 Z .Chemical Physics Letters 315 1999 327334
 

Summary:  report new quantum chemical cal- culations for the novel and interesting N nitrogen2O clusters by the ab... .elsevier.nlrlocatercplett A quantum chemical study of three isomers of N20 Tae-Kyu Ha a,) , Oleg Suleimenov b , Minh Tho Nguyen c... . Z .Ab ...

  

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

 

Collection: Chemistry

 
71 AUGUSTUS as ab initio method Mario Stanke
 

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

  

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

 

Collection: Biotechnology

 
72 Mechanismsofmetalloenzymesstudiedby quantumchemicalmethods
 

Summary:  , Sweden Abstract. The study of metalloenzymes using quantum chemical methods of high accuracy... ;1. Introduction During the past decade, high-accuracy quantum chemical methods have found their way... ) of a quantum chemical calculation is seldom high enough to solve ...

  

Source: Siegbahn, Per E.M. - Department of Physics, Stockholms Universitet

 

Collection: Chemistry

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

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

  

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

 

Collection: Physics ; Geosciences

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

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

  

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

 

Collection: Chemistry ; Geosciences ; Materials Science

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

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

  

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

 

Collection: Physics

 
76 A dipole interaction model for the polarizability L. Jensen, P.-O. Astrand, A. Osted, J. Kongsted, and K. V. Mikkelsen "Polarizability
 

Summary:  from the frequency- dependent molecular polarizability as obtained from quantum chemical calculations... to an external electromagnetic field is calculated most efficiently by applying quantum chemical response theory... .150 Accurate quantum chemical calculations of ...

  

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

 

Collection: Biology and Medicine ; Environmental Sciences and Ecology

 
77 Assessing the impact of accuracy of ab initio calculations in describing chemically activated systems
 

Summary:  Assessing the impact of accuracy of ab initio calculations in describing chemically activated... estimation. The availability of high-level ab-initio methods promises to remove the inaccuracies associated... RT k AT e - = ) on the basis of experimental data, quantum chemical calculations, ...

  

Source: Androulakis, Ioannis (Yannis) - Biomedical Engineering Department & Department of Chemical and Biochemical Engineering, Rutgers University

 

Collection: Engineering ; Biology and Medicine

 
78 electronic reprint Acta Crystallographica Section D
 

Summary:  . The remaining two-center interactions in ab initio quantum-chemical calculations are parametrized, while... to be a flexible procedure that uses simple and fast quantum-chemical techniques to provide chemically accurate... from a detailed quantum-chemical calculation. Docking of the ...

  

Source: Grosse-Kunstleve, Ralf - Chemical Sciences Division, Lawrence Berkeley National Laboratory

 

Collection: Chemistry

 
79 Is acetylene radical anion with a transbent form observed in matrix experiment? An ab initio study
 

Summary:  of ab initio quantum chemical methods. We have carried out molecular orbital configuration interaction... Is acetylene radical anion with a trans­bent form observed in matrix experiment? An ab initio study... 1996; accepted 9 July 1996 Based on extensive ...

  

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

 

Collection: Chemistry

 
80 International Journal of Mass Spectrometry 225 (2003) 191212 Development of classical trajectory methodology for the
 

Summary:  for the following reaction were constructed at various quantum chemical lev- els, including semi-empirical, ab... to construct a potential energy surface from ab initio data is explained in some details. Generally adopted... arising from inaccurate ab ...

  

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

 

Collection: Chemistry


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81 Highly accurate ab initio computation of thermochemical data
 

Summary:  Chapter 1 Highly accurate ab initio computation of thermochemical data Trygve Helgaker1, Wim... think that their quantum-chemical evaluation should be a rather straightforward matter. After all, ever... measurements of heats of formation. In this chapter, we examine the ab initio ...

  

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

 

Collection: Physics ; Chemistry

 
82 Solid-State NMR and Quantum Chemical Investigations of 13 Shielding Tensor Magnitudes and Orientations in Peptides
 

Summary:  Solid-State NMR and Quantum Chemical Investigations of 13 Cr Shielding Tensor Magnitudes... predicted from quantum chemical calculations. Using these principal values and orientations, supplemented... quantum chemical calculations.4,5 In such calculations, both the ...

  

Source: Hong, Mei - Department of Chemistry, Iowa State University

 

Collection: Chemistry

 
83 Comparison of Ab Initio and Density Functional Methods for Vibrational
 

Summary:  -- --< < Comparison of Ab Initio and Density Functional Methods for Vibrational Analysis of TeCl4... -11 #12;AB INITIO AND DFT FOR TeCl VIBRATIONAL ANALYSIS4 compensates the errors of the HF method for Te... : 308 318, 1998 Keywords: tellurium tetrachloride; ab ...

  

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

 

Collection: Materials Science ; Chemistry

 
84 Surface Science 457 (2000) L342L346 www.elsevier.nl/locate/susc
 

Summary:  reserved. Keywords: Ab initio quantum chemical methods and calculations; Computer simulations; Density... O(101:0) surface has been determined by using ab initio, all-electron total energy calculations... Science 457 (2000) L342­L346 Fig. 1. The ZnO(101:0) surface. ...

  

Source: Harrison, Nicholas M.- Department of Chemistry, Imperial College, London

 

Collection: Materials Science

 
85 ICMP0218U PACS: 31.15Ar
 

Summary:  . -ii i ( ab-initio ) i i (UO)2(OH)2. , i i i (i i i '). i i i. Formation... of the polinuclear uranyl complexes in water solu- tions T.S.Mysakovych Abstract. Using the quantum chemical... calculations (ab-initio method) the presence of the (UO)2(OH)2 complex in water solutions was ...

  

Source: National Academy of Sciences of Ukraine, Institute for Condensed Matter Physics

 

Collection: Physics

 
86 Single-and Double-Proton-Transfer in the Aggregate between Cytosine and
 

Summary:  " in its aggregate with cytosine has been explored with ab initio and density functional methods... - ization to xanthine, and they differ in the timing of the elemental steps. We have carried out ab initio... and stabilities of the aggregates 3-5 with ab initio ...

  

Source: Glaser, Rainer - Department of Chemistry, University of Missouri-Columbia; Lewis, Michael - Department of Chemistry, Saint Louis University

 

Collection: Chemistry

 
87 Thermochemistry of Silicon-Hydrogen Compounds Generalized from Quantum Chemical Calculations
 

Summary:  agreement between the values generalized using the group additivity scheme and the ab initio quantum... Thermochemistry of Silicon-Hydrogen Compounds Generalized from Quantum Chemical Calculations Hsi... of these molecules cannot be treated quantum ...

  

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

 

Collection: Materials Science

 
88 Halide adsorption on single-crystal silver substrates: dynamic
 

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

  

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

 

Collection: Physics

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

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

  

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

 

Collection: Computer Technologies and Information Sciences

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

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

  

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

 

Collection: Chemistry

 
91 Journal of Luminescence 105 (2003) 4555 Two-photon absorption of tetraphenylporphin free base
 

Summary:  .6270.06 and 0.7970.1 (depending on wavelength), respectively. Quantum-chemical calculations of both u and g... Keywords: Porphyrin; Two-photon absorption; Nonlinear spectroscopy of molecules; Quantum-chemical... lacking. In this paper we present, for the first time, the detailed experimental and quantum- ...

  

Source: Rebane, Aleks - Department of Physics, Montana State University

 

Collection: Physics

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

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

  

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

 

Collection: Chemistry

 
93 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

 
94 ORGANIC MASS SPECTROMETRY, VOL. 28, 1262-1269 (1993) Mechanism, Energetics, Kinetics and Dynamics of
 

Summary:  using various theoretical methods (high-level ab initio quantum chemistry, RRKM calculations... ,d as the result of an extraordinarily high energy barrier. Quantum chemical calculations by Gordon et aL3... purity of the samples. THEORETICAL MODEL Quantum chemical ...

  

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

 

Collection: Physics ; Chemistry

 
95 Publications, Trygve Helgaker 1. T. U. Helgaker,
 

Summary:  bridge: ab initio quantum-chemical calculations, J. Chem. Phys. 127, 085102 (2007) 240. M. J. G. Peach, E... electron diffraction. Normal coordinate analysis and ab initio molecular orbital calculations... , T. Helgaker, and P. R. Taylor, Gaussian basis sets for high-quality ...

  

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

 

Collection: Physics ; Chemistry

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

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

  

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

 

Collection: Physics

 
97 An Experimental and Theoretical Investigation of the Chemical Shielding Tensors of 13
 

Summary:  by using ab initio Hartree-Fock quantum chemical methods. The experimental s for valine CR in two peptides... . This work has included a number of ab initio and density functional theory quantum chemical investigations... the ...

  

Source: Pines, Alexander - Department of Chemistry, University of California at Berkeley

 

Collection: Chemistry

 
98 BOND LENGTH IN BENZENOID HYDROCARBONS Mrcia M. C. Fereira and Rudolf Kiralj, Universidade Estadual de Campinas, Campinas, SP, 13084-
 

Summary:  can be calculated in an easy and fast way, without performing quantum-chemical and other complicated... , the relation is not linear, what can be proved today by quantum-mechanical ab initio calculations [3,40]. Nobel... . The best are ab initio methods, but they are slow ­ the ...

  

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

 

Collection: Chemistry

 
99 www.sciencedirect.com go to ScienceDirect contact sitemap
 

Summary:  .W.; Yu, Q.S.; You, Q.D. 9. Prediction of blood-brain partitioning: A model based on ab initio calculated... quantum chemical descriptors Journal of Molecular Graphics and Modelling, Volume 26, Issue 8, June 2008... . Structure and electronic properties of''DNA-gold-nanotube''systems: A ...

  

Source: Lee, Keun Woo - Department of Biochemistry, Gyeongsang National University

 

Collection: Biotechnology ; Biology and Medicine

 
100 International Journal of Mass Spectrometry 217 (2002) 4554 Ionized aniline and its distonic radical cation isomers
 

Summary:  better by liquid secondary ion mass spectrometry (LSIMS) conditions. Ab initio quantum chemical... and ionization of anilines making use of ab initio quantum chemical computations. Cal- culations were performed... Science ...

  

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

 

Collection: Chemistry


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