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Publication search results
found 165 matches
- 2002
- Reinhart Ahlrichs, Kakha Tsereteli:
Efficient linear algebra routines for symmetric matrices stored in packed form. J. Comput. Chem. 23(2): 306-309 (2002) - Yoshiaki Amatatsu:
Ab initio study on the electronic structures of styrene in the Franck-Condon region. J. Comput. Chem. 23(9): 928-937 (2002) - Yoshiaki Amatatsu:
Ab initio study on the photochemical behavior of styrene. J. Comput. Chem. 23(10): 950-956 (2002) - Jens Antony, Nohad Gresh, Lars Olsen, Lars Hemmingsen, Christopher J. Schofield, Rogert Bauer:
Binding of D- and L-captopril inhibitors to metallo--lactamase studied by polarizable molecular mechanics and quantum mechanics. J. Comput. Chem. 23(13): 1281-1296 (2002) - Alexander A. Auer, Trygve Helgaker, Wim Klopper:
Basis-set completeness profiles in two dimensions. J. Comput. Chem. 23(3): 420-425 (2002) - Jochen Autschbach, S. Siekierski, M. Seth, Peter Schwerdtfeger, W. H. E. Schwarz:
Dependence of relativistic effects on electronic configuration in the neutral atoms of d- and f-block elements. J. Comput. Chem. 23(8): 804-813 (2002) - Jon Baker, Peter Pulay:
An efficient parallel algorithm for the calculation of canonical MP2 energies. J. Comput. Chem. 23(12): 1150-1156 (2002) - Keith D. Ball, Burak Erman, Ken A. Dill:
The elastic net algorithm and protein structure prediction. J. Comput. Chem. 23(1): 77-83 (2002) - Philippe Barthe, Christian Roumestand, Hélène Déméné, Laurent Chiche:
Helix motion in protein C12A-p8MTCP1: Comparison of molecular dynamics simulations and multifield NMR relaxation data. J. Comput. Chem. 23(16): 1577-1586 (2002) - Caterina Benzi, Roberto Improta, Giovanni Scalmani, Vincenzo Barone:
Quantum mechanical study of the conformational behavior of proline and 4R-hydroxyproline dipeptide analogues in vacuum and in aqueous solution. J. Comput. Chem. 23(3): 341-350 (2002) - Friedrich Biegler-König, Jens Schönbohm:
Update of the AIM2000-Program for atoms in molecules. J. Comput. Chem. 23(15): 1489-1494 (2002) - Maciej Bobrowski, Adam Liwo, Stanislaw Oldziej, Danuta Jeziorek, Tadeusz Ossowski:
Ab initio study of the mechanism of singlet-dioxygen addition to hydroxyaromatic compounds: Negative evidence for the involvement of peroxa and endoperoxide intermediates. J. Comput. Chem. 23(11): 1076-1089 (2002) - Aline Thaís Bruni, Vitor B. P. Leite, Márcia M. C. Ferreira:
Conformational analysis: A new approach by means of chemometrics. J. Comput. Chem. 23(2): 222-236 (2002) - Robert J. Buenker, J. L. Whitten, E. I. Izgorodina, Heinz-Peter Liebermann, Daria B. Kokh:
Use of exchange maximization to generate starting vectors for self-consistent field calculations on metal cluster/adsorbate systems. J. Comput. Chem. 23(10): 943-949 (2002) - Patrick Bultinck, Stijn Augustynen, Hans W. Hilbers, Ed E. Moret, Jan P. Tollenaere:
Generate: A program for 3-D structure generation and conformational analysis of peptides and peptidomimetics. J. Comput. Chem. 23(7): 746-754 (2002) - Yu-Dong Cai, Xiao-Jun Liu, Xue-biao Xu, Kuo-Chen Chou:
Support vector machines for predicting HIV protease cleavage sites in protein. J. Comput. Chem. 23(2): 267-274 (2002) - Wensheng Cai, Xueguang Shao:
A fast annealing evolutionary algorithm for global optimization. J. Comput. Chem. 23(4): 427-435 (2002) - Patrizia Calaminici, Karl Jug, Andreas M. Köster, Cécile Arbez-Gindre, Constantinos G. Screttas:
Mechanism for large first hyperpolarizabilities of phosphonic acid stilbene derivatives. J. Comput. Chem. 23(2): 291-297 (2002) - John E. Carpenter:
Computation of pressure components due to Class II force fields. J. Comput. Chem. 23(6): 667-672 (2002) - John E. Carpenter, Alan Christoffels, Yael Weinbach, Winston A. Hide:
Assessment of the parallelization approach of d2_cluster for high-performance sequence clustering. J. Comput. Chem. 23(7): 755-757 (2002) - Obis Castaño, Raúl Palmeiro, Luis Manuel Frutos, José Luisandrés:
Role of bifurcation in the bond shifting of cyclooctatetraene. J. Comput. Chem. 23(7): 732-736 (2002) - Alain Chaumont, Georges Wipff:
Macrotricyclic quaternary tetraammonium receptors: Halide anion recognition and interfacial activity at an aqueous interface. A molecular dynamics investigation. J. Comput. Chem. 23(16): 1532-1543 (2002) - I-Jen Chen, Daxu Yin, Alexander D. MacKerell Jr.:
Combined ab initio/empirical approach for optimization of Lennard-Jones parameters for polar-neutral compounds. J. Comput. Chem. 23(2): 199-213 (2002) - Ailan Cheng, David J. Diller, Steven L. Dixon, William J. Egan, George Lauri, Kenneth M. Merz Jr.:
Computation of the physio-chemical properties and data mining of large molecular collections. J. Comput. Chem. 23(1): 172-183 (2002) - Peter Comba, Rainer Remenyi:
A new molecular mechanics force field for the oxidized form of blue copper proteins. J. Comput. Chem. 23(7): 697-705 (2002) - Pere Constans:
Linear scaling approaches to quantum macromolecular similarity: Evaluating the similarity function. J. Comput. Chem. 23(14): 1305-1313 (2002) - Michal Dallos, Hans Lischka, Elizete Ventura Do Monte, Michael Hirsch, Wolfgang Quapp:
Determination of energy minima and saddle points using multireference configuration interaction methods in combination with reduced gradient following: The S0 surface of H2CO and the T1 and T2 surfaces of acetylene. J. Comput. Chem. 23(5): 576-583 (2002) - E. Keith Davies, Meir Glick, Karl N. Harrison, W. Graham Richards:
Pattern recognition and massively distributed computing. J. Comput. Chem. 23(16): 1544-1550 (2002) - Liliana Y. A. Dávila, Marília J. Caldas:
Applicability of MNDO techniques AM1 and PM3 to ring-structured polymers. J. Comput. Chem. 23(12): 1135-1142 (2002) - Sheldon Dennis, Sandor Vajda:
Semiglobal simplex optimization and its application to determining the preferred solvation sites of proteins. J. Comput. Chem. 23(3): 319-334 (2002)
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