- Publication
- Sep 8, 2015
Mechanism of H2O2 decomposition on transition metal oxide surfaces
Lousada, et al. J. Phys. Chem. C., 2012, 116, 9533-9543- Publication
- Sep 8, 2015
A B3LYP-DBLOC empirical correction scheme for ligand removal enthalpies of transition metal complexes: Parameterization against experimental and CCSD(T)-F12 heats of formation
Hughes, et al. Phys. Chem. Chem. Phys., 2012, 14, 7724-7738- Publication
- Sep 8, 2015
Oxygen-evolving Mn cluster in photosystem II: The protonation pattern and oxidation state in the high-resolution crystal structure
Galstyan, et al. J. Am. Chem. Soc., 2012, 134, 7442-7449- Publication
- Sep 8, 2015
Jaguar: A high-performance quantum chemistry software program with strengths in life and materials sciences
Bochevarov, et al. Int. J. Quantum Chem., 2013, 113(18), 2110-2142- Publication
- Sep 8, 2015
Virtual screening of electron acceptor materials for organic photovoltaic applications
Halls, et al. New J. Phys., 2013, 15, 105029- Publication
- Sep 8, 2015
Theoretical and Spectroscopic Study of Nickel(II) Porphyrin Derivatives
Berrios, et al. J. Phys. Chem. A, 2007, 111, 2706-2714- Publication
- Sep 8, 2015
Unprecedented Formation of Azulenylidene Ligands by Reaction of the Vinylidene Ligand in Arylvinylidene Pentacarbonyl Complexes of Chromium and Tungsten with Alkoxyacetylenes
Hagmayer, et al. Organometallics, 2007, 26, 3791-3801- Publication
- Sep 8, 2015
Electronics and Chemistry: Varying Single-Molecule Junction Conductance Using Chemical Substituents
Venkataraman, et al. Nano Letters, 2007, 7, 502-506- Publication
- Sep 8, 2015
Bonded Exciplexes. A New Concept in Photochemical Reactions
Wang, et al. J. Org. Chem., 2007, 72, 6970-6981Case Studies
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- May 9, 2024
Microbial Biofilm Inhibition Using Magnetic Cross-Linked Polyphenol Oxidase Aggregates
Noori, et al. ACS Applied Bio Materials, 2024, 7(5), 3164-3178- Publication
- Feb 1, 2024
Stabilization of myoglobin from different species (produced by cellular agriculture) using food-grade natural and synthetic antioxidants
Chung, et al. Food Res Int, 2024, 178, 113965- Publication
- Jun 7, 2024
Nanoscale analysis of plastic contaminants migration in packaging materials and potential leaching into model food systems
Mileo, et al. Langmuir, 2024, 40(24), 12475-12487Webinars
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Purposeful simulation: Maximising impact in surface chemistry modelling
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Computationally-Guided Drug Formulation Webinar Series
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Webinar Series: From Molecules to Materials Applications
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- Jul 12, 2024
From Molecules to Optics
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Materials Science
- May 6, 2024
Closing the gap between material discovery and engineering design with multiscale simulation
This white paper presents a multiscale modeling framework for designing and characterizing fiberreinforced composites using technologies from Schrödinger and Ansys.
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