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Publication search results
found 291 matches
- 2010
- Ramin M. Abolfath, Thomas Brabec:
DNA-backbone radio resistivity induced by spin blockade effect. J. Comput. Chem. 31(14): 2601-2606 (2010) - Roman Affentranger, Xavier Daura:
Polypeptide folding on a conformational-space network: Dependence of network topology on the structural discretization procedure. J. Comput. Chem. 31(9): 1889-1903 (2010) - Antoni Aguilar-Mogas, Xavier Giménez, Josep Maria Bofill:
Implementation of an algorithm based on the Runge-Kutta-Fehlberg technique and the potential energy as a reaction coordinate to locate intrinsic reaction paths. J. Comput. Chem. 31(13): 2510-2525 (2010) - Chunzhi Ai, Yan Li, Yonghua Wang, Wei Li, Peipei Dong, Guangbo Ge, Ling Yang:
Investigation of binding features: Effects on the interaction between CYP2A6 and inhibitors. J. Comput. Chem. 31(9): 1822-1831 (2010) - Alexey Aleksandrov, Thomas Simonson:
A molecular mechanics model for imatinib and imatinib: kinase binding. J. Comput. Chem. 31(7): 1550-1560 (2010) - Mohamad Akbar Ali, B. Rajakumar:
Rate coefficients for the reaction of OH with CF3CH2CH3 (HFC-263fb) between 200 and 400 K: Ab initio, DFT, and transition state theory calculations. J. Comput. Chem. 31(3): 500-509 (2010) - Benjamin D. Allen, Stephen L. Mayo:
An efficient algorithm for multistate protein design based on FASTER. J. Comput. Chem. 31(5): 904-916 (2010) - Mercedes Alonso, Bernardo Herradón:
A universal scale of aromaticity for pi-organic compounds. J. Comput. Chem. 31(5): 917-928 (2010) - Ramu Anandakrishnan, Alexey Onufriev:
An N log N approximation based on the natural organization of biomolecules for speeding up the computation of long range interactions. J. Comput. Chem. 31(4): 691-706 (2010) - Tamar Ansbacher, Hemant Kumar Srivastava, Jan M. L. Martin, Avital Shurki:
Can DFT methods correctly and efficiently predict the coordination number of copper(I) complexes? A case study. J. Comput. Chem. 31(1): 75-83 (2010) - Shinji Aono, Shigeki Kato:
Proton transfer in phenol-amine complexes: Phenol electronic effects on free energy profile in solution. J. Comput. Chem. 31(16): 2924-2931 (2010) - Jörg Von Appen, Bernhard Eck, Richard Dronskowski:
A density-functional study of the phase diagram of cementite-type (Fe, Mn)3C at absolute zero temperature. J. Comput. Chem. 31(14): 2620-2627 (2010) - Francesco Aquilante, Luca De Vico, Nicolas Ferré, Giovanni Ghigo, Per-Åke Malmqvist, Pavel Neogrády, Thomas Bondo Pedersen, Michal Pitonák, Markus Reiher, Björn Roos, Luis Serrano-Andrés, Miroslav Urban, Valera Veryazov, Roland Lindh:
MOLCAS 7: The Next Generation. J. Comput. Chem. 31(1): 224-247 (2010) - Behnam Assadollahzadeh, Sascha Schäfer, Peter Schwerdtfeger:
Electronic properties for small tin clusters Snn (n <= 20) from density functional theory and the convergence toward the solid state. J. Comput. Chem. 31(5): 929-937 (2010) - Syed Sikander Azam, Len Herald V. Lim, Thomas S. Hofer, Bernhard R. Randolf, Bernd M. Rode:
Hydrated germanium (II): Irregular structural and dynamical properties revealed by a quantum mechanical charge field molecular dynamics study. J. Comput. Chem. 31(2): 278-285 (2010) - Angelika Baranowska, Krzysztof Z. Laczkowski, Andrzej J. Sadlej:
Model studies of the optical rotation, and theoretical determination of its sign for beta-pinene and trans-pinane. J. Comput. Chem. 31(6): 1176-1181 (2010) - Angelika Baranowska, Andrzej J. Sadlej:
Polarized basis sets for accurate calculations of static and dynamic electric properties of molecules. J. Comput. Chem. 31(3): 552-560 (2010) - Slawomir Berski, Zdzislaw Latajka, Agnieszka J. Gordon:
Ab Initio and Quantum Chemical Topology studies on the isomerization of HONO to HNO2. Effect of the basis set in QCT. J. Comput. Chem. 31(14): 2555-2567 (2010) - Oscar Bertran, Samuel B. Trickey, Juan Torras:
Incorporation of deMon2k as a new parallel quantum mechanical code for the PUPIL system. J. Comput. Chem. 31(14): 2669-2676 (2010) - Viktor Bezugly, Pawel Wielgus, Miroslav Kohout, Frank R. Wagner:
Electron localizability indicators ELI-D and ELIA for highly correlated wavefunctions of homonuclear dimers. I. Li2, Be2, B2, and C2. J. Comput. Chem. 31(7): 1504-1519 (2010) - Viktor Bezugly, Pawel Wielgus, Miroslav Kohout, Frank R. Wagner:
Electron localizability indicators ELI-D and ELIA for highly correlated wavefunctions of homonuclear dimers. II. N2, O2, F2, and Ne2. J. Comput. Chem. 31(12): 2273-2285 (2010) - Gráinne Black, John M. Simmie:
Barrier heights for H-atom abstraction by HO.2 from n-butanol - A simple yet exacting test for model chemistries? J. Comput. Chem. 31(6): 1236-1248 (2010) - Stephen D. Bond, Jehanzeb Hameed Chaudhry, Eric C. Cyr, Luke N. Olson:
A first-order system least-squares finite element method for the Poisson-Boltzmann equation. J. Comput. Chem. 31(8): 1625-1635 (2010) - Bong Hyun Boo, Suk Im, Sungyul Lee:
Ab initio and DFT studies of the thermal rearrangement of trimethylsilyl(methyl)silylene: Remarkable rearrangements of silicon intermediates. J. Comput. Chem. 31(1): 154-163 (2010) - Alice Borghini, Paolo Crotti, Daniele Pietra, Lucilla Favero, Anna Maria Bianucci:
Chemical reactivity predictions: Use of data mining techniques for analyzing regioselective azidolysis of epoxides. J. Comput. Chem. 31(14): 2612-2619 (2010) - J. J. Borrás-Almenar, Salvador Cardona-Serra, Juan M. Clemente-Juan, Eugenio Coronado, Andrew V. Palii, Boris S. Tsukerblat:
MVPACK: A package to calculate energy levels and magnetic properties of high nuclearity mixed valence clusters. J. Comput. Chem. 31(6): 1321-1332 (2010) - Kenneth W. Borrelli, Benjamin P. Cossins, Victor Guallar:
Exploring hierarchical refinement techniques for induced fit docking with protein and ligand flexibility. J. Comput. Chem. 31(6): 1224-1235 (2010) - Philip Brown, Christopher J. Woods, Simon McIntosh-Smith, Frederick R. Manby:
A massively multicore parallelization of the Kohn-Sham energy gradients. J. Comput. Chem. 31(10): 2008-2013 (2010) - Michal Brylinski, Jeffrey Skolnick:
Q-DockLHM: Low-resolution refinement for ligand comparative modeling. J. Comput. Chem. 31(5): 1093-1105 (2010) - Richard Kramer Campen, James D. Kubicki:
Interaction energy and the shift in OH stretch frequency on hydrogen bonding for the H2O -> H2O, CH3OH -> H2O, and H2O -> CH3OH dimers. J. Comput. Chem. 31(5): 963-972 (2010)
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