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Update May 7, 2017: Please note that we had to disable the phrase search operator (.) and the boolean not operator (-) due to technical problems. For the time being, phrase search queries will yield regular prefix search result, and search terms preceded by a minus will be interpreted as regular (positive) search terms.

found 163 matches

• 1993
• 
  Atul Agarwal, Ethan Will Taylor:
  3-D QSAR for intrinsic activity of 5-HT_1A receptor ligands by the method of comparative molecular field analysis. J. Comput. Chem. 14(2): 237-245 (1993)
• 
  Carlos Alemán, F. Javier Luque, Modesto Orozco:
  Suitability of the PM3-derived molecular electrostatic potentials. J. Comput. Chem. 14(7): 799-808 (1993)
• 
  Ibon Alkorta, Hugo O. Villar, Gustavo A. Arteca:
  Comparative study between ab initio and semiempirical electrostatic potentials on molecular surfaces. J. Comput. Chem. 14(5): 530-540 (1993)
• 
  Ibon Alkorta, Hugo O. Villar, Raul E. Cachau:
  Conformational analysis of 2, 3, 6, 7-tetrahydroazepines with implications for D₁-selective benzazepines. J. Comput. Chem. 14(5): 571-578 (1993)
• 
  Ibon Alkorta, Hugo O. Villar, Juan Jesús Pérez:
  Comparison of methods to estimate the free energy of solvation: Importance in the modulation of the affinity of 3-benzazepines for the D₁receptor. J. Comput. Chem. 14(5): 620-626 (1993)
• 
  Norman L. Allinger, Yi Fan:
  Molecular mechanics calculations (MM3) on sulfones. J. Comput. Chem. 14(6): 655-666 (1993)
• 
  Norman L. Allinger, Paul von Ragué Schleyer:
  Editorial. J. Comput. Chem. 14(1): 1 (1993)
• 
  Ernst Anders, Rainer Koch, Peter Freunscht:
  Optimization and application of lithium parameters for PM3. J. Comput. Chem. 14(11): 1301-1312 (1993)
• 
  Gustavo A. Arteca:
  Global measure of molecular flexibility and shape fluctuations about conformational minima. J. Comput. Chem. 14(6): 718-727 (1993)
• 
  Maciej Baginki, Lucjan Piela:
  Theoretical comparison of conformational properties of molecules: Conformational probability maps and similarity index. J. Comput. Chem. 14(4): 478-483 (1993)
• 
  Maciej Baginki, Lucjan Piela, Jeffrey Skolnick:
  The ethylene group as a peptide bond mimicking unit: A theoretical conformational analysis. J. Comput. Chem. 14(4): 471-477 (1993)
• 
  Jon Baker:
  Techniques for geometry optimization: A comparison of cartesian and natural internal coordinates. J. Comput. Chem. 14(9): 1085-1100 (1993)
• 
  Jon Baker, Doreen Bergeron:
  Constrained optimization in cartesian coordinates. J. Comput. Chem. 14(11): 1339-1346 (1993)
• 
  Alexandru T. Balaban, Cornel Catana:
  Search for nondegenerate real vertex invariants and derived topological indexes. J. Comput. Chem. 14(2): 155-160 (1993)
• 
  Krishnan Balasubramanian:
  Computer generation of Hadamard matrices. J. Comput. Chem. 14(5): 603-619 (1993)
• 
  Michael B. Bass, Rick L. Ornstein:
  Substrate specificity of cytochrome P450cam for L- and D- norcamphor as studied by molecular dynamics simulations. J. Comput. Chem. 14(5): 541-548 (1993)
• 
  Franco Battaglia, Emilio Gallicchio:
  FORTRAN routine to compute Born-Oppenheimer potential energy curves directly from spectroscopic data. J. Comput. Chem. 14(5): 579-586 (1993)
• 
  Rois Benassi, Ugo Folli, Silvia Sbardellati, Ferdinando Taddei:
  Conformational properties and homolytic bond cleavage of organic peroxides. I. An empirical approach based upon molecular mechanics and ab initio calculations. J. Comput. Chem. 14(4): 379-391 (1993)
• 
  James W. Boughton, Peter Pulay:
  Comparison of the boys and Pipek-Mezey localizations in the local correlation approach and automatic virtual basis selection. J. Comput. Chem. 14(6): 736-740 (1993)
• 
  Stefan Brode, Hans W. Horn, Michael Ehrig, Diane Moldrup, Julia E. Rice, Reinhart Ahlrichs:
  Parallel direct SCF and gradient program for workstation clusters. J. Comput. Chem. 14(10): 1142-1148 (1993)
• 
  Robert E. Bruccoleri:
  Grid positioning independence and the reduction of self-energy in the solution of the Poisson - Boltzmann equation. J. Comput. Chem. 14(12): 1417-1422 (1993)
• 
  John F. Cannon:
  AMBER force-field parameters for guanosine triphosphate and its imido and methylene analogs. J. Comput. Chem. 14(8): 995-1005 (1993)
• 
  Heather A. Carlson, Toan B. Nguyen, Modesto Orozco, William L. Jorgensen:
  Accuracy of free energies of hydration for organic molecules from 6-31g*-derived partial charges. J. Comput. Chem. 14(10): 1240-1249 (1993)
• 
  Kuo-Hsiang Chen, Norman L. Allinger:
  A molecular mechanics study of alkyl peroxides. J. Comput. Chem. 14(7): 755-768 (1993)
• 
  D. B. Chesnut, B. E. Rusiloski, K. D. Moore, D. A. Egolf:
  Use of locally dense basis sets for nuclear magnetic resonance shielding calculations. J. Comput. Chem. 14(11): 1364-1375 (1993)
• 
  Jerzy Cioslowski, Ernst Joachim Weniger:
  Bulk properties from finite cluster calculations. VIII. Benchmark calculations of the efficiency of extrapolation methods for the HF and MP2 energies of polyacenes. J. Comput. Chem. 14(12): 1468-1481 (1993)
• 
  Gerardo Cisneros:
  Improved solutions to the one-center McMurchie - Davidson tree search problem. J. Comput. Chem. 14(4): 452-454 (1993)
• 
  Brian W. Clare, Philip J. Jennings, John C. L. Cornish, G. Talukder, C. P. Lund, Glenn T. Hefter:
  Simulation of the electronic and vibrational structure of hydrogenated amorphous silicon using cluster models. J. Comput. Chem. 14(12): 1423-1428 (1993)
• 
  M. Natália Dias Soeiro Cordeiro, José A. N. F. Gomes:
  Ab initio copper-water interaction potential for the simulation of aqueous solutions. J. Comput. Chem. 14(6): 629-638 (1993)
• 
  Gábor I. Csonka:
  Analysis of the core-repulsion functions used in AM1 and PM3 semiempirical calculations: Conformational analysis of ring systems. J. Comput. Chem. 14(8): 895-898 (1993)

skipping 133 more matches