Dennis R. Salahub - researchr alias

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Viewing Publication 1 - 10 from 10

2023

GAMaterial - A genetic-algorithm software for material design and discoveryMaicon Pierre Lourenço, Jirí Hostas, Lizandra Barrios Herrera, Patrizia Calaminici, Andreas M. Köster, Alain Tchagang, Dennis R. Salahub. jcc, 44(7):814-823, 2023. [doi]

2022

Hexatetra-Carbon: A Novel Two-Dimensional Semiconductor Allotrope of CarbonMosayeb Naseri, Jaafar Jalilian, Dennis R. Salahub, Maicon Pierre Lourenço, Ghasem Rezaei. computation, 10(2):19, 2022. [doi]

Radical pairs may explain reactive oxygen species-mediated effects of hypomagnetic field on neurogenesisRishabh Rishabh, Hadi Zadeh-Haghighi, Dennis R. Salahub, Christoph Simon. ploscb, 18(6), 2022. [doi]

2011

Spin-driven activation of dioxygen in various metalloenzymes and their inspired modelsAurélien de la Lande, Dennis R. Salahub, Jacques Maddaluno, Anthony Scemama, Julien Pilmé, Olivier Parisel, Helene Gerard, Michel Caffarel, Jean-Philip Piquemal. jcc, 32(6):1178-1182, 2011. [doi]

2010

The QM-MM interface for CHARMM-deMonBogdan Lev, Rui Zhang, Aurélien de la Lande, Dennis R. Salahub, Sergei Yu Noskov. jcc, 31(5):1015-1023, 2010. [doi]

2007

Density functional theory augmented with an empirical dispersion term. Interaction energies and geometries of 80 noncovalent complexes compared with ::::ab initio:::: quantum mechanics calculationsPetr Jurecka, Jirí Cerný, Pavel Hobza, Dennis R. Salahub. jcc, 28(2):555-569, 2007. [doi]

2004

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 studyNohad Gresh, Sherif A. Kafafi, Jean-François Truchon, Dennis R. Salahub. jcc, 25(6):823-834, 2004. [doi]

2003

A density functional study of the hydrogen-bond network within the HIV-1 protease catalytic site cleftSuzanne W. Sirois, Emil I. Proynov, Jean-François Truchon, C. M. Tsoukas, Dennis R. Salahub. jcc, 24(9):1110-1119, 2003. [doi]

1997

A density functional study of the glycine molecule: Comparison with post-Hartree-Fock calculations and experimentT. Nguyen Dzung, Andrew C. Scheiner, Jan W. Andzelm, Suzanne W. Sirois, Dennis R. Salahub, Arnold T. Hagler. jcc, 18(13):1609-1631, 1997. [doi]

1995

Applications of the Adiabatic Connection Method to Conformational Equilibria and Reactions Involving Formic AcidJan W. Andzelm, T. Nguyen Dzung, Rolf Eggenberger, Dennis R. Salahub, Arnold T. Hagler. CANDC, 19(3):145-154, 1995. [doi]

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