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There are 2467498 results for: content related to: Isolation enhanced principal component analysis

  1. Comparative study of errors in HeH interaction energy calculations

    International Journal of Quantum Chemistry

    Volume 68, Issue 5, 1998, Pages: 329–350, A. S. Shalabi, Kh. M. Eid, M. A. Kamel and A. A. El-Barbary

    Version of Record online : 6 DEC 1998, DOI: 10.1002/(SICI)1097-461X(1998)68:5<329::AID-QUA4>3.0.CO;2-X

  2. Estimation of pure compound properties using group-interaction contributions

    AIChE Journal

    Volume 45, Issue 3, March 1999, Pages: 615–621, Jorge Marrero-Morejón and Eladio Pardillo-Fontdevila

    Version of Record online : 16 APR 2004, DOI: 10.1002/aic.690450318

  3. Solvation parameters for amino acids

    Journal of Computational Chemistry

    Volume 20, Issue 4, March 1999, Pages: 428–442, Brian J. Smith

    Version of Record online : 8 FEB 1999, DOI: 10.1002/(SICI)1096-987X(199903)20:4<428::AID-JCC4>3.0.CO;2-1

  4. Comparison of methods for deriving atomic charges from the electrostatic potential and moments

    Journal of Computational Chemistry

    Volume 19, Issue 4, March 1998, Pages: 377–395, Emma Sigfridsson and Ulf Ryde

    Version of Record online : 7 DEC 1998, DOI: 10.1002/(SICI)1096-987X(199803)19:4<377::AID-JCC1>3.0.CO;2-P

  5. Hydrogen-bonding effects, electrostatic potential, and the antitumor activity of flavone acetic acid and related compounds. III. Ab initio studies on the conformation space

    International Journal of Quantum Chemistry

    Volume 62, Issue 1, 1997, Pages: 97–113, Jian-Yun Fang and Colin Thomson

    Version of Record online : 6 DEC 1998, DOI: 10.1002/(SICI)1097-461X(1997)62:1<97::AID-QUA10>3.0.CO;2-3

  6. Theoretical study of the n-heptane–HZSM-5 ring structure model interaction

    International Journal of Quantum Chemistry

    Volume 75, Issue 4-5, 1999, Pages: 725–740, J. M. Martínez-Magadán, A. Cuán and M. Castro

    Version of Record online : 29 OCT 1999, DOI: 10.1002/(SICI)1097-461X(1999)75:4/5<725::AID-QUA39>3.0.CO;2-I

  7. Statistical and causal model-based approaches to fault detection and isolation

    AIChE Journal

    Volume 46, Issue 9, September 2000, Pages: 1813–1824, Seongkyu Yoon and John F. MacGregor

    Version of Record online : 16 APR 2004, DOI: 10.1002/aic.690460910

  8. Extension of the LAP functional to include parallel spin correlation

    International Journal of Quantum Chemistry

    Volume 64, Issue 4, 1997, Pages: 427–446, E. I. Proynov, S. Sirois and D. R. Salahub

    Version of Record online : 6 DEC 1998, DOI: 10.1002/(SICI)1097-461X(1997)64:4<427::AID-QUA5>3.0.CO;2-Y

  9. On the restricted step method coupled with the augmented Hessian for the search of stationary points of any continuous function

    International Journal of Quantum Chemistry

    Volume 62, Issue 2, 1997, Pages: 153–165, Josep Maria Anglada and Josep Maria Bofill

    Version of Record online : 6 DEC 1998, DOI: 10.1002/(SICI)1097-461X(1997)62:2<153::AID-QUA3>3.0.CO;2-V

  10. VESPA: A new, fast approach to electrostatic potential-derived atomic charges from semiempirical methods

    Journal of Computational Chemistry

    Volume 18, Issue 6, 30 April 1997, Pages: 744–756, Bernd Beck, Timothy Clark and Robert C. Glen

    Version of Record online : 7 DEC 1998, DOI: 10.1002/(SICI)1096-987X(19970430)18:6<744::AID-JCC2>3.0.CO;2-S

  11. Numerical solution for the ground-state energy of the anisotropic Heisenberg model

    International Journal of Quantum Chemistry

    Volume 62, Issue 1, 1997, Pages: 13–21, P. Bracken

    Version of Record online : 6 DEC 1998, DOI: 10.1002/(SICI)1097-461X(1997)62:1<13::AID-QUA2>3.0.CO;2-6

  12. Theoretical studies on local anesthetics: Procaine, lidocaine, tetracaine, bupivacaine, and dibucaine—neutral and monoprotonated

    International Journal of Quantum Chemistry

    Volume 61, Issue 6, 1997, Pages: 959–980, Joaquim Delphino Da Motta Neto and Ricardo Bicca De Alencastro

    Version of Record online : 6 DEC 1998, DOI: 10.1002/(SICI)1097-461X(1997)61:6<959::AID-QUA9>3.0.CO;2-V

  13. Consensus bond-charge increments fitted to electrostatic potential or field of many compounds: Application to MMFF94 training set

    Journal of Computational Chemistry

    Volume 20, Issue 14, 15 November 1999, Pages: 1495–1516, Bruce L. Bush, Christopher I. Bayly and Thomas A. Halgren

    Version of Record online : 8 OCT 1999, DOI: 10.1002/(SICI)1096-987X(19991115)20:14<1495::AID-JCC3>3.0.CO;2-3

  14. Charge distributions and molecular electrostatic potentials around amino acids: Usefulness of hybridization displacement charge

    International Journal of Quantum Chemistry

    Volume 74, Issue 3, 1999, Pages: 271–289, P. S. Kushwaha, Anil Kumar and P. C. Mishra

    Version of Record online : 6 JUL 1999, DOI: 10.1002/(SICI)1097-461X(1999)74:3<271::AID-QUA1>3.0.CO;2-F

  15. Topological analysis of electron density distribution taken from a pseudopotential calculation

    Journal of Computational Chemistry

    Volume 18, Issue 3, February 1997, Pages: 416–429, Sergei F. Vyboishchikov, Anibal Sierraalta and Gernot Frenking

    Version of Record online : 7 DEC 1998, DOI: 10.1002/(SICI)1096-987X(199702)18:3<416::AID-JCC11>3.0.CO;2-G

  16. Modified Laguerre basis for hydrogen-like systems

    International Journal of Quantum Chemistry

    Volume 63, Issue 5, 1997, Pages: 949–959, H. Taşeli

    Version of Record online : 6 DEC 1998, DOI: 10.1002/(SICI)1097-461X(1997)63:5<949::AID-QUA5>3.0.CO;2-W

  17. Detection, identification, and reconstruction of faulty sensors with maximized sensitivity

    AIChE Journal

    Volume 45, Issue 9, September 1999, Pages: 1963–1976, S. Joe Qin and Weihua Li

    Version of Record online : 16 APR 2004, DOI: 10.1002/aic.690450913

  18. Two-electron valence indices from the Kohn-Sham orbitals

    International Journal of Quantum Chemistry

    Volume 61, Issue 3, 1997, Pages: 589–601, Roman F. Nalewajski, Janusz Mrozek and Artur Michalak

    Version of Record online : 6 DEC 1998, DOI: 10.1002/(SICI)1097-461X(1997)61:3<589::AID-QUA28>3.0.CO;2-2

  19. A nonlocal correlation energy density functional from a Coulomb hole model

    International Journal of Quantum Chemistry

    Volume 62, Issue 6, 1997, Pages: 603–616, Michael Filatov and Walter Thiel

    Version of Record online : 6 DEC 1998, DOI: 10.1002/(SICI)1097-461X(1997)62:6<603::AID-QUA4>3.0.CO;2-#

  20. Dihedral fullerenes: Open, closed, and pseudoclosed shell

    International Journal of Quantum Chemistry

    Volume 62, Issue 4, 1997, Pages: 437–446, Fu Qiang Huang and Au Chin Tang

    Version of Record online : 6 DEC 1998, DOI: 10.1002/(SICI)1097-461X(1997)62:4<437::AID-QUA11>3.0.CO;2-4