Search Results - "SALAHUB, D. R"

Quantum Machine Learning in Materials Prediction: A Case Study on ABO3 Perovskite Structures by Naseri, Mosayeb, Gusarov, Sergey, Salahub, D. R.

“…Quantum machine learning (QML), ML on quantum computers, offers a promising approach for discovering and screening novel materials. This study introduces a…”
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Density Functional Theory-Based Conformational Analysis of a Phospholipid Molecule (Dimyristoyl Phosphatidylcholine) by Krishnamurty, S, Stefanov, M, Mineva, T, Bégu, S, Devoisselle, J. M, Goursot, A, Zhu, R, Salahub, D. R

“…The conformational space of the dimyristoyl phosphatidylcholine (DMPC) molecule has been studied using density functional theory (DFT), augmented with a damped…”
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Quantum Machine Learning in Materials Prediction: A Case Study on ABO 3 Perovskite Structures by Naseri, Mosayeb, Gusarov, Sergey, Salahub, D R

“…Quantum machine learning (QML), ML on quantum computers, offers a promising approach for discovering and screening novel materials. This study introduces a…”
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Structure, Dynamics, and Energetics of Lysobisphosphatidic Acid (LBPA) Isomers by Goursot, A, Mineva, T, Bissig, C, Gruenberg, J, Salahub, D. R

“…Lysobisphosphatidic acid (LBPA), or bis(monoacylglycerol)phosphate, is a very interesting lipid, that is mainly found in late endosomes. It has several…”
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Direct Hydrogenation of Carbon Dioxide by an Artificial Reductase Obtained by Substituting Rhodium for Zinc in the Carbonic Anhydrase Catalytic Center. A Mechanistic Study by Piazzetta, P, Marino, T, Russo, N, Salahub, D. R

“…Recently, a new artificial carbonic anhydrase enzyme in which the native zinc cation has been replaced with a Rh­(I) has been proposed as a new reductase that…”
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Conformational dynamics of an alanine dipeptide analog: an ab initio molecular dynamics study by Wei, D, Guo, H, Salahub, D R

“…An ab initio molecular dynamics (MD) simulation technique employing the Born-Oppenheimer approach in the framework of a Gaussian implementation of Kohn-Sham…”
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Solvation of the Hydroxide Anion:  A Combined DFT and Molecular Dynamics Study by Wei, Proynov, E. I, Milet, A, Salahub, D. R

“…The electronic structure of solvated hydroxide complexes ((OH)- H2O) n , n = 1−3, is studied in detail using density functional theory (DFT), MP2, and…”
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Electronic properties of the VO2(011) surface : density functional cluster calculations by HARAS, A, WITKO, M, SALAHUB, D. R, HERMANN, K, TOKARZ, R

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Extension of the LAP functional to include parallel spin correlation by Proynov, E. I., Sirois, S., Salahub, D. R.

“…The kinetic energy density‐dependent correlation functional LAP1 is extended to include parallel‐spin correlation beyond the exchange level. Two…”
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A density functional study of the hydrogen-bond network within the HIV-1 protease catalytic site cleft by Sirois, S., Proynov, E. I., Truchon, J.-F., Tsoukas, C. M., Salahub, D. R.

“…The relative energy between two different protonation sites of the Asp25′ catalytic site residue is computed and analyzed for various HIV‐1 Protease/inhibitor…”
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Density functional study of CO chemisorption on model clusters of Rh and Pd : a comparative analysis of the site selection by GOURSOT, A, PAPAI, I, SALAHUB, D. R

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Spin Densities and Polymerizabilities of Aniline Derivatives Deduced from Density Functional Calculations by D'Aprano, G, Proynov, E, Lebœuf, M, Leclerc, M, Salahub, D. R

“…A theoretical study of the electronic structure of some aniline derivatives is performed, aimed at a microscopic explanation of the observed polymerizability…”
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Gaussian density functional calculations on hydrogen-bonded systems by Sim, Fiona, St. Amant, Alain, Papai, Imre, Salahub, Dennis R

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Changes of local electronic structure of perfect (VO)2P2O7(100) surface in response to oxygen vacancy formation: effect of electron trapping by HARAS, A, DUARTE, H. A, SALAHUB, D. R, WITKO, M

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Dissociation, solvation, and dynamics of HBr in small water clusters by Goursot, A., Fischer, G., Lovallo, C. C., Salahub, D. R.

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Molecular structure of mono- and dicarbonyls of rhodium and palladium by P pai, I., Goursot, A., St-Amant, A., Salahub, D. R.

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A density functional study of the glycine molecule: Comparison with post-Hartree-Fock calculations and experiment by Nguyen, D. T., Scheiner, A. C., Andzelm, J. W., Sirois, S., Salahub, D. R., Hagler, A. T.

“…The potential energy surface of un‐ionized glycine has been explored with density functional theory. The performance of several nonlocal functionals has been…”
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Explanation of the Invar Anomalies from Molecular-Orbital Cluster Calculations by Kaspar, J., Salahub, D. R.

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Calculation of 29Si and 27Al MAS NMR Chemical Shifts in Zeolite-β Using Density Functional Theory:  Correlation with Lattice Structure by Valerio, G, Goursot, A, Vetrivel, R, Malkina, O, Malkin, V, Salahub, D. R

“…29Si and 27Al NMR chemical shifts have been evaluated from the NMR shielding tensors obtained using the SOS-DFPT technique. The 29Si NMR chemical shifts have…”
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Theoretical determination of work functions and adsorption energies of atoms on metal surfaces from small-cluster calculations : a local-spin-density approach by RUSSIER, V, SALAHUB, D. R, MIJOULE, C

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