- Publication
- Feb 25, 2009
Quantitative DFT modeling of the enantiomeric excess for dioxirane-catalyzed epoxidations
Schneebeli S.T., et al. J. Am. Chem. Soc., 2009, 131, 3965-3973- Publication
- Oct 24, 2008
Bonded Exciplex Formation: Electronic and Stereoelectronic Effects
Wang, et al. J. Phys. Chem. A, 2008, 112, 13088-13094- Publication
- Sep 8, 2007
The inner-sphere process in the enantioselective Tsuji allylation reaction with (S)-t-Bu-phosphinooxazoline ligands
Keith, et al. J. Am. Chem. Soc., 2007, 129, 11876-11877- Publication
- Aug 4, 2007
Bonded Exciplexes. A New Concept in Photochemical Reactions
Wang, et al. J. Org. Chem., 2007, 72, 6970-6981- Publication
- Jul 3, 2007
Heptahexaenylidene Complexes: Synthesis and Characterization of the First Complexes with an M=C=C=C=C=C=C=CR2 Moiety (M = Cr, W)
Dede, et al. Organometallics, 2007, 26, 4294-4299- Publication
- Jun 14, 2007
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
- May 9, 2007
Single-Molecule Junction Conductance through Diaminoacenes
Quinn, et al. J. Am. Chem. Soc., 2007, 129, 6714-6715- Publication
- Mar 17, 2007
Theoretical and Spectroscopic Study of Nickel(II) Porphyrin Derivatives
Berrios, et al. J. Phys. Chem. A, 2007, 111, 2706-2714- Publication
- Jan 5, 2007
Electronics and Chemistry: Varying Single-Molecule Junction Conductance Using Chemical Substituents
Venkataraman, et al. Nano Letters, 2007, 7, 502-506- Publication
- Jan 5, 2006
Exploration of the conformational space of a polymeric material that inhibits human immunodeficiency virus
Ercanli, et al. J. Chem. Inf. Model., 2006, 46, 1321-1333- Publication
- Oct 30, 2004
Reversible surface oxidation and efficient luminescence quenching in semiconductor single-wall carbon nanotubes
Dukovic, et al. J. Am. Chem. Soc., 2004, 126, 15269-15276- Publication
- Sep 29, 2004
Scanning tunneling microscopy and theoretical study of competitive reactions in the dissociative chemisorption of CCl4 on iron oxide surfaces
Rim, et al. J. Phys. Chem. B., 2004, 108, 16753-16760Case Studies
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Leveraging high-throughput molecular simulations and machine learning for the design of chemical mixtures
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A robust crystal structure prediction method to support small molecule drug development with large scale validation and blind study
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Calculating apparent pKa values of ionizable lipids in lipid nanoparticles
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Accelerating pharmaceutical formulations using machine learning approaches
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High-performance materials discovery: A decade of cloud-enabled breakthroughs
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How L’Oreal Uses Digital Simulation to Explore Sustainable Product Ingredients
Most of us could name at least one cosmetic or personal care product that’s essential to looking and feeling our best. Whether it’s a specific kind of soap, a brand of mascara, the right shade of lipstick or the shampoo that works best for our hair, these products have become a critical part of our daily routine.
Uncovering Better Materials for the Spacecraft of Tomorrow
When it comes to solving problems for his job, the work done by Dr. Levi Moore actually is rocket science. As a research chemist with the United States Air Force Research Laboratory, he’s tasked with helping to develop new materials that make it easier and safer to launch rockets into space.
Sustainable Food Packaging Designed at the Atomic Level
Each year, an estimated 330 million metric tonnes of plastic are produced globally. A significant portion of that plastic becomes waste, clogging landfills, rivers, and the ocean for centuries, damaging ecosystems and negatively impacting human health.
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