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Publication search results
found 58 matches
- 1995
- Jan W. Andzelm, T. Nguyen Dzung, Rolf Eggenberger, Dennis R. Salahub, Arnold T. Hagler:
Applications of the Adiabatic Connection Method to Conformational Equilibria and Reactions Involving Formic Acid. Comput. Chem. 19(3): 145-154 (1995) - Cornelius Arendt, Gerhard Hägele:
The Photo_T-concept: Hard- and Software Combination for the Determination of Macroscopic and Microscopic Dissociation Constants. Comput. Chem. 19(3): 263-268 (1995) - M. Pilar García Armada:
A Program for Calculation and Graphic Representation of Conditional Constants - I. Complex Formation Constants. Comput. Chem. 19(2): 137-139 (1995) - Piotr Bala, Palo Grochowski, Bogdan Lesyng, James Andrew McCammon:
Quantum-classical Molecular Dynamics and Its Computer Implementation. Comput. Chem. 19(3): 155-160 (1995) - Musiri M. Balakrishnarajan, Ponnambalam Venuvanalingam:
A Fast Graph Traversal Algorithm for the Computer Enumeration of P-V Paths of Benzenoid Graphs. Comput. Chem. 19(2): 101-105 (1995) - William G. Bardsley, N. A. J. Bukhari, Mark W. J. Ferguson, Jose Antonio Cachaza, Francisco Javier Burguillo Muñoz:
Evaluation of Model Discrimination, Parameter Estimation and Goodness of Fit in Nonlinear Regression Problems By Test Statistics Distributions. Comput. Chem. 19(2): 75-84 (1995) - S. Bhattacharjee:
Geometric Volume and New Refrigerants--II. Haloethanes. Comput. Chem. 19(1): 51-58 (1995) - Leslaw K. Bieniasz, Ole Østerby, Dieter Britz:
Numerical Stability of Finite Difference Algorithms for Electrochemical Kinetic Simulations: Matrix Stability Analysis of the Classic Explicit, Fully Implicit and Crank-Nicolson Methods and Typical Problems Involving Mixed Boundary Conditions. Comput. Chem. 19(2): 121-135 (1995) - Leslaw K. Bieniasz, Ole Østerby, Dieter Britz:
Numerical Stability of Finite Difference Algorithms for Electrochemical Kinetic Simulations. Matrix Stability Analysis of the Classic Explicit, Fully Implicit and Crank-Nicolson Methods, Extended to the 3- and 4-point Gradient Approximation at the Electrodes. Comput. Chem. 19(4): 351-355 (1995) - Leslaw K. Bieniasz, Ole Østerby, Dieter Britz:
Numerical Stability of the Saul'yev Finite Difference Algorithms for Electrochemical Kinetic Simulations: Matrix Stability Analysis for an Example Problem Involving Mixed Boundary Conditions. Comput. Chem. 19(4): 357-370 (1995) - Edward S. Blurock:
Automatic Learning of Chemical Concepts: Research Octane Number and Molecular Substructures. Comput. Chem. 19(2): 91-99 (1995) - Curt M. Breneman, Tracy R. Thompson, Marlon Rhem, Mei Dung:
Electron Density Modeling of Large Systems Using the Transferable Atom Equivalent Method. Comput. Chem. 19(3): 161-179 (1995) - Jon Brunvoll, Bjørg N. Cyvin, Egil Brendsdal, Sven J. Cyvin:
Computerized Enumeration of Staggered Alkane Conformers. Comput. Chem. 19(4): 379-388 (1995) - Juan Miguel Campanario:
Automatic 'balancing' of Chemical Equations. Comput. Chem. 19(2): 85-90 (1995) - Henryk Chojnacki, Jan W. Andzelm, T. Nguyen Dzung, W. Andrzej Sokalski:
Preliminary Density Functional Calculations on the Formic Acid Dimer. Comput. Chem. 19(3): 181-187 (1995) - M. James C. Crabbe, Derek Goode:
Protein Folds and Functional Similarity; the Greek Key/immunoglobulin Fold. Comput. Chem. 19(4): 343-349 (1995) - Jonathan D. Crane:
The Factorization of Buckminsterfullerene into Cyclocarbon Components. Comput. Chem. 19(1): 1-9 (1995) - Barbara J. Debska:
Scannet - A Spectroscopic Multimethod System for Computer-assisted Structural Identification. Comput. Chem. 19(3): 269-275 (1995) - Rainer Fuhler, Thomas Lenzen, Gerhard Hägele:
SpinA-AT and DNMR-SIM--two New PC-programs for Analysis and Simulation of NMR Spectra. Comput. Chem. 19(3): 277-282 (1995) - Derek Goode, M. James C. Crabbe:
Modelling Molecular Stability in Gamma B Crystallin. Comput. Chem. 19(2): 65-74 (1995) - Gerhard Hägele, Rainer Fuhler, Hans Wolfgang Höffken, Thomas Lenzen, Robert Spiske, Ursula Weber:
Novel PC-program-systems for Efficient Analysis; Simulation and Iteration of High-resolution 1-D NMR Spectra. Comput. Chem. 19(3): 283-285 (1995) - Pierre Hansen, Maolin Zheng:
Assigning a Kekulé Structure to a Conjugated Molecule. Comput. Chem. 19(1): 21-25 (1995) - Jurriaan Huskens, Herman Van Bekkum, Joop A. Peters:
A Convenient Spreadsheet Approach to the Calculation of Stability Constants and the Simulation of Kinetics. Comput. Chem. 19(4): 409-415 (1995) - Esteban P. Isoardi, Dora A. Barbiric, Gustavo Daniel Barrera:
Quasiharmonic Lattice Dynamics of Body Centred Cubic Metals. Comput. Chem. 19(2): 113-120 (1995) - Andrew P. Jaworski, A. Degórski:
A Theoretical Study of the Photoinduced Intramolecular Proton Transfer in 2-(2'-hydroxyphenyl)-imidazoline. Comput. Chem. 19(3): 189-197 (1995) - Morris Krauss:
Effective Fragment Potentials and Spectroscopy at Enzyme Active Sites. Comput. Chem. 19(1): 33-38 (1995) - Morris Krauss:
Effective Fragment Potentials and Spectroscopy at Enzyme Active Sites. Comput. Chem. 19(3): 199-204 (1995) - Bogdan Kuchta, Richard D. Etters:
Free Energy Computer Simulation in Solid State Chemistry. Comput. Chem. 19(3): 205-208 (1995) - Wolfgang Linert, Franz Renz, Klaus Kleestorfer, István Lukovits:
An Algorithm for the Computation of the Hyper-wiener Index for the Characterization and Discrimination of Branched Acyclic Molecules. Comput. Chem. 19(4): 395-401 (1995) - Alfred H. Lowrey, Christopher J. Cramer, Joseph J. Urban, George R. Famini:
Quantum Chemical Descriptors for Linear Solvation Energy Relationships. Comput. Chem. 19(3): 209-215 (1995)
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