Dennis R. Salahub

12 papers Journal 12
YearRankTypeTitle / Venue / Authors
2024 J jnl
Active-learning for global optimization of Ni-Ceria nanoparticles: The case of Ce
J. Comput. Chem.
Lizandra Barrios Herrera, Maicon Pierre Lourenço, Jirí Hostas, Patrizia Calaminici, Andreas M. Köster, Alain Tchagang, Dennis R. Salahub
2024 J jnl
Reinforcement learning for in silico determination of adsorbate - substrate structures.
J. Comput. Chem.
Maicon Pierre Lourenço, Jirí Hostas, Colin Bellinger, Alain Tchagang, Dennis R. Salahub
2023 J jnl
GAMaterial - A genetic-algorithm software for material design and discovery.
J. Comput. Chem.
Maicon Pierre Lourenço, Jirí Hostas, Lizandra Barrios Herrera, Patrizia Calaminici, Andreas M. Köster, Alain Tchagang, Dennis R. Salahub
2022 J jnl
Hexatetra-Carbon: A Novel Two-Dimensional Semiconductor Allotrope of Carbon.
Comput.
Mosayeb Naseri, Jaafar Jalilian, Dennis R. Salahub, Maicon Pierre Lourenço, Ghasem Rezaei
2022 J jnl
Radical pairs may explain reactive oxygen species-mediated effects of hypomagnetic field on neurogenesis.
PLoS Comput. Biol.
Rishabh Rishabh, Hadi Zadeh-Haghighi, Dennis R. Salahub, Christoph Simon
2011 J jnl
Spin-driven activation of dioxygen in various metalloenzymes and their inspired models.
J. Comput. Chem.
Aurélien de la Lande, Dennis R. Salahub, Jacques Maddaluno, Anthony Scemama, Julien Pilmé, Olivier Parisel, Helene Gerard, Michel Caffarel, Jean-Philip Piquemal
2010 J jnl
The QM-MM interface for CHARMM-deMon.
J. Comput. Chem.
Bogdan Lev, Rui Zhang, Aurélien de la Lande, Dennis R. Salahub, Sergei Yu Noskov
2007 J jnl
Density functional theory augmented with an empirical dispersion term. Interaction energies and geometries of 80 noncovalent complexes compared with
J. Comput. Chem.
Petr Jurecka, Jirí Cerný, Pavel Hobza, Dennis R. Salahub
2004 J jnl
Intramolecular interaction energies in model alanine and glycine tetrapeptides. Evaluation of anisotropy, polarization, and correlation effects. A parallel ab initio HF/MP2, DFT, and polarizable molecular mechanics study.
J. Comput. Chem.
Nohad Gresh, Sherif A. Kafafi, Jean-François Truchon, Dennis R. Salahub
2003 J jnl
A density functional study of the hydrogen-bond network within the HIV-1 protease catalytic site cleft.
J. Comput. Chem.
Suzanne W. Sirois, Emil I. Proynov, Jean-François Truchon, Christos M. Tsoukas, Dennis R. Salahub
1997 J jnl
A density functional study of the glycine molecule: Comparison with post-Hartree-Fock calculations and experiment.
J. Comput. Chem.
T. Nguyen Dzung, Andrew C. Scheiner, Jan W. Andzelm, Suzanne W. Sirois, Dennis R. Salahub, Arnold T. Hagler
1995 J jnl
Applications of the Adiabatic Connection Method to Conformational Equilibria and Reactions Involving Formic Acid.
Comput. Chem.
Jan W. Andzelm, T. Nguyen Dzung, Rolf Eggenberger, Dennis R. Salahub, Arnold T. Hagler