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Publication search results
found 173 matches
- 2001
- Odonírio Abrahão-Júnior, Paulo G. B. D. Nascimento, Sérgio Emanuel Galembeck:
Conformational analysis of the HIV-1 virus reverse transcriptase nonnucleoside inhibitors: TIBO and nevirapine. J. Comput. Chem. 22(15): 1817-1829 (2001) - Dimitris K. Agrafiotis, Victor S. Lobanov:
Multidimensional scaling of combinatorial libraries without explicit enumeration. J. Comput. Chem. 22(14): 1712-1722 (2001) - Dimitris K. Agrafiotis, Dmitrii N. Rassokhin, Victor S. Lobanov:
Multidimensional scaling and visualization of large molecular similarity tables. J. Comput. Chem. 22(5): 488-500 (2001) - Josep Maria Anglada, Emili Besalú, Josep Maria Bofill, Ramon Crehuet:
On the quadratic reaction path evaluated in a reduced potential energy surface model and the problem to locate transition states. J. Comput. Chem. 22(4): 387-406 (2001) - Josep Maria Anglada, Emili Besalú, Josep Maria Bofill, Ramon Crehuet:
On the quadratic reaction path evaluated in a reduced potential energy surface model and the problem to locate transition states. J. Comput. Chem. 22(7): 803 (2001) - Sundaram Arulmozhiraja, Tadatake Sato, Akira Yabe:
Benzdiynes revisited: ab initio and density functional theory. J. Comput. Chem. 22(9): 923-930 (2001) - Nadia Balucani, O. Asvany, Y. T. Lee, Ralf I. Kaiser, Nicolas Galland, M. T. Rayez, Y. Hannachi:
Gas-phase detection of the HBCC (X1) molecule: a combined crossed beam and computational study of the B(2P)+C2H2(1g+) reaction . J. Comput. Chem. 22(13): 1359-1365 (2001) - Verónica Barone, Juan E. Peralta, Rubén H. Contreras:
NMR 3J(C1, H3) couplings in 1-X-bicyclo[1.1.1]pentanes. FPT-DFT and NBO studies of hyperconjugative interactions and heavy atom substituent effects. J. Comput. Chem. 22(14): 1615-1621 (2001) - Maral Basma, S. Sundara, Dilek Çalgan, Tereza Vernali, Robert J. Woods:
Solvated ensemble averaging in the calculation of partial atomic charges. J. Comput. Chem. 22(11): 1125-1137 (2001) - Didier Bégué, Claude Pouchan:
Density functional finite cluster method for polarizability of large BeN three-dimensional systems. J. Comput. Chem. 22(2): 230-240 (2001) - Marcos R. Betancourt, Jeffrey Skolnick:
Finding the needle in a haystack: educing native folds from ambiguous ab initio protein structure predictions. J. Comput. Chem. 22(3): 339-353 (2001) - Daniel Beuve-Mery, Mehdi Rahman, Philippe Ducarme, Robert Brasseur:
Practical aspects of computational chemistry calculations through PC networks: the RAMSES-Beowulf implementation. J. Comput. Chem. 22(2): 172-177 (2001) - Fredrik Blomgren, Sven Larsson, Stephen F. Nelsen:
Electron transfer in bis(hydrazines), a critical test for application of the Marcus model. J. Comput. Chem. 22(6): 655-664 (2001) - Josep Maria Bofill:
Reply on the comment On the quadratic reaction path evaluated in a reduced potential energy surface model and the problem to locate transition states [by J. M. Anglada, E. Besalú, J. M. Bofill, and R. Crehuet, J Comput Chem 2001, 22, 4, 387-406]. J. Comput. Chem. 22(5): 541-544 (2001) - Oleg Borodin, Grant D. Smith, Richard L. Jaffe:
Ab initio quantum chemistry and molecular dynamics simulations studies of LiPF6/poly(ethylene oxide) interactions. J. Comput. Chem. 22(6): 641-654 (2001) - J. J. Borrás-Almenar, Juan M. Clemente-Juan, Eugenio Coronado, Boris S. Tsukerblat:
MAGPACK1 A package to calculate the energy levels, bulk magnetic properties, and inelastic neutron scattering spectra of high nuclearity spin clusters. J. Comput. Chem. 22(9): 985-991 (2001) - Petr Bou:
Computations of the Raman optical activity via the sum-over-states expansions. J. Comput. Chem. 22(4): 426-435 (2001) - Thomas Bredow, Gerald Geudtner, Karl Jug:
Development of the cyclic cluster approach for ionic systems. J. Comput. Chem. 22(1): 89-101 (2001) - Thomas Bredow, Gerald Geudtner, Karl Jug:
MSINDO parameterization for third-row transition metals. J. Comput. Chem. 22(8): 861-887 (2001) - Gerhard Bringmann, Jörg Mühlbacher, Charlotte Repges, Jörg Fleischhauer:
MD-based CD calculations for the assignment of the absolute axial configuration of the naphthylisoquinoline alkaloid dioncophylline A. J. Comput. Chem. 22(12): 1273-1278 (2001) - Nicolas Budin, Nicolas Majeux, Catherine Tenette-Souaille, Amedeo Caflisch:
Structure-based ligand design by a build-up approach and genetic algorithm search in conformational space. J. Comput. Chem. 22(16): 1956-1970 (2001) - Vladimir A. Bushenkov, J. P. Prates Ramalho, Georgi V. Smirnov:
Adsorption integral equation via complex approximation with constraints: kernel of general form. J. Comput. Chem. 22(10): 1058-1066 (2001) - Luis Carballeira, Ignacio Pérez-Juste:
Role of the anomeric effect in methanediamines in the gas phase and aqueous solutions. J. Comput. Chem. 22(2): 135-150 (2001) - Chong Hak Chae, Dong Gweon Oh, Whanchul Shin:
Flexible molecular superposition: development of a combined similarity index and application of the constrained optimization technique. J. Comput. Chem. 22(8): 888-900 (2001) - Asit K. Chandra, Tadafumi Uchimaru:
Reaction of OH radical with mono-, di-, and trichloroacetaldehyde: an ab initio study. J. Comput. Chem. 22(13): 1509-1521 (2001) - Jayaraman Chandrasekhar, Martin R. Saunders, William L. Jorgensen:
Efficient exploration of conformational space using the stochastic search method: application to -peptide oligomers. J. Comput. Chem. 22(14): 1646-1654 (2001) - D. B. Chesnut:
Localization function study of excitation processes in a set of small isoelectronic molecules. J. Comput. Chem. 22(14): 1702-1711 (2001) - Cheol Ho Choi, Klaus Ruedenberg, Mark S. Gordon:
New parallel optimal-parameter fast multipole method (OPFMM). J. Comput. Chem. 22(13): 1484-1501 (2001) - Piotr Cieplak, James W. Caldwell, Peter A. Kollman:
Molecular mechanical models for organic and biological systems going beyond the atom centered two body additive approximation: aqueous solution free energies of methanol and N-methyl acetamide, nucleic acid base, and amide hydrogen bonding and chloroform/water partition coefficients of the nucleic acid bases. J. Comput. Chem. 22(10): 1048-1057 (2001) - Jerzy Cioslowski, Agnieszka Szarecka:
First-principles conformational analysis of the C36H36 spheriphane, a prototype hydrocarbon host cage. J. Comput. Chem. 22(12): 1279-1286 (2001)
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