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Publication search results
found 144 matches
- 1996
- Jun-Ichi Aihara, Sumio Oe, Mitsuho Yoshida, Eiji Osawa:
Further test of the isolated pentagon rule: Thermodynamic and kinetic stabilities of C84 fullerene isomers. J. Comput. Chem. 17(12): 1387-1394 (1996) - Norman L. Allinger, Kuo-Hsiang Chen, John A. Katzenellenbogen, Scott R. Wilson, Gregory M. Anstead:
Hyperconjugative effects on carbon - Carbon bond lengths in molecular mechanics (MM4). J. Comput. Chem. 17(5-6): 747-755 (1996) - Norman L. Allinger, Kuo-Hsiang Chen, Jenn-Huei Lii:
An improved force field (MM4) for saturated hydrocarbons. J. Comput. Chem. 17(5-6): 642-668 (1996) - Bjørn K. Alsberg, Vidar R. Jensen, Knut J. Børve:
Use of multivariate methods in the analysis of calculated reaction pathways. J. Comput. Chem. 17(10): 1197-1216 (1996) - Jan Antosiewicz, James M. Briggs, Adrian H. Elcock, Michael K. Gilson, James Andrew McCammon:
Computing ionization states of proteins with a detailed charge model. J. Comput. Chem. 17(14): 1633-1644 (1996) - Johan Åqvist:
Calculation of absolute binding free energies for charged ligands and effects of long-range electrostatic interactions. J. Comput. Chem. 17(14): 1587-1597 (1996) - Joseph D. Augspurger, Harold A. Scheraga:
An efficient, differentiable hydration potential for peptides and proteins. J. Comput. Chem. 17(13): 1549-1558 (1996) - Ana Luiza M. S. de Azevedo, Benício B. Neto, Ieda S. Scarminio, Anselmo E. de Oliveira, Roy E. Bruns:
A chemometric analysis of ab initio vibrational frequencies and infrared intensities of methyl fluoride. J. Comput. Chem. 17(2): 167-177 (1996) - Jon Baker, Fora Chan:
The location of transition states: A comparison of Cartesian, Z-matrix, and natural internal coordinates. J. Comput. Chem. 17(7): 888-904 (1996) - Dirk Bakowies, Walter Thiel:
Semiempirical treatment of electrostatic potentials and partial charges in combined quantum mechanical and molecular mechanical approaches. J. Comput. Chem. 17(1): 87-108 (1996) - P. Ballestrero, Pierpaolo Baglietto, C. Ruggiero:
Molecular dynamics for proteins: Performance evaluation on massively parallel computers based on mesh networks using a space decomposition approach. J. Comput. Chem. 17(4): 469-475 (1996) - Ulf Berg, Nina Bladh:
Molecular mechanics calculations of conjugated amides and an ab initio investigation of acrylamide and its -amino derivative: Conformational analysis and rotational barriers. J. Comput. Chem. 17(4): 396-408 (1996) - Paul Beroza, Donald R. Fredkin:
Calculation of amino acid pKaS in a protein from a continuum electrostatic model: Method and sensitivity analysis. J. Comput. Chem. 17(10): 1229-1244 (1996) - Delbert R. Black, Craig G. Parker, S. Scott Zimmerman, Milton L. Lee:
Enantioselective binding of -pinene and of some cyclohexanetriol derivatives by cyclodextrin hosts: A molecular modeling study. J. Comput. Chem. 17(8): 931-939 (1996) - Andrey A. Bliznyuk, Jill E. Gready:
Numerical calculation of molecular surface area. I.Assessment of Errors. J. Comput. Chem. 17(8): 962-969 (1996) - Andrey A. Bliznyuk, Jill E. Gready:
Numerical calculation of molecular surface area. II. Speed of calculation. J. Comput. Chem. 17(8): 970-975 (1996) - Arnaud Blondel, Martin Karplus:
New formulation for derivatives of torsion angles and improper torsion angles in molecular mechanics: Elimination of singularities. J. Comput. Chem. 17(9): 1132-1141 (1996) - R. E. Bradley, S. Windwer:
Loop-erased self-avoiding random walks in four and five dimensions. J. Comput. Chem. 17(15): 1750-1756 (1996) - João Pedro Braga, J. C. Belchior:
Normalization of the Fox - Goodwin algorithm to calculate scattering matrices in an adiabatic basis at low and high collision energies. J. Comput. Chem. 17(13): 1559-1563 (1996) - Alexei A. Buchachenko, Alexei Yu. Baisogolov, Nikolai F. Stepanov:
Decoupling approximations for quantum vibrational predissociation dynamics: The tests on the low-level golden rule approaches for some rare gas - Cl2, ICl complexes. J. Comput. Chem. 17(8): 919-930 (1996) - Peeter Burk, Ilmar A. Koppel, Ivar Koppel, Lev M. Yagupolskii, Robert W. Taft:
Superacidity of neutral Brfnsted acids in gas phase. J. Comput. Chem. 17(1): 30-41 (1996) - Graham Campbell, Yuefan Deng, James Glimm, Yuan Wang, Qiqing Yu, Moisés Eisenberg, Arthur Grollman:
Analysis and prediction of hydrogen bonding in protein-DNA complexes using parallel processors. J. Comput. Chem. 17(15): 1712-1725 (1996) - Xiaoping Cao, Muzhen Liao, Xuejun Chen, Bo Li:
Molecular symmetry and ab initio calculations. II. Symmetry-Matrix and symmetry-Supermatrix in the Dirac-Fock method. J. Comput. Chem. 17(7): 851-863 (1996) - Louis Carlacci, S. Walter Englander:
Loop problem in proteins: Developments on Monte Carlo simulated annealing approach. J. Comput. Chem. 17(8): 1002-1012 (1996) - O. Castell, V. M. García, C. Bo, Rosa Caballol:
Relative stability of the 3A2, 1A2, and 1A1 states of phenylnitrene: A difference-dedicated configuration interaction calculation. J. Comput. Chem. 17(1): 42-48 (1996) - Betty Cheng, Akbar Nayeem, Harold A. Scheraga:
From secondary structure to three-dimensional structure: Improved dihedral angle probability distribution function for use with energy searches for native structures of polypeptides and proteins. J. Comput. Chem. 17(12): 1453-1480 (1996) - D. B. Chesnut, Edward F. C. Byrd:
Accurate estimation of correlation energies using locally dense basis sets. J. Comput. Chem. 17(12): 1431-1443 (1996) - Christophe Chipot, Peter A. Kollman, David A. Pearlman:
Alternative approaches to potential of mean force calculations: Free energy perturbation versus thermodynamic integration. Case study of some representative nonpolar interactions. J. Comput. Chem. 17(9): 1112-1131 (1996) - Jerzy Cioslowski, Boris B. Stefanov, Pere Constans:
Efficient algorithm for quantitative assessment of similarities among atoms in molecules. J. Comput. Chem. 17(11): 1352-1358 (1996) - Brian W. Clare, Philip J. Jennings, John C. L. Cornish, Glenn T. Hefter, D. J. Santjojo:
Simulation of the infrared spectra of amorphous silicon alloys. J. Comput. Chem. 17(3): 306-312 (1996)
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retrieved on 2024-04-19 23:44 CEST from data curated by the dblp team
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