- Publication
- Jan 27, 2019
On Achieving High Accuracy in Quantum Chemical Calculations of 3d Transition Metal Systems: A Comparison of Auxiliary-Field Quantum Monte Carlo with Coupled Cluster, Density Functional Theory, and Experiment for Diatomic Molecules
Shee, et al. Journal of Chemical Theory and Computation, 2019, 15 (4), 2346-2358
- Publication
- Jan 14, 2019
Rapid Multiscale Computational Screening for OLED Host Materials
Sylvinson M. R., et al. ACS Appl. Mater. Interfaces, 2019, 11(5), 5276-5288
- Publication
- Jan 1, 2019
Understanding molecular fragmentation in blue phosphorescent organic light-emitting devices
Jeong, et al. Organic Electronics, 2019, 64, 15-21
- Publication
- Sep 26, 2018
Toward the Rational Design of Sustainable Hair Dyes Using Cheminformatics Approaches: Step 2. Identification of Hair Dye Substance Database Analogs in the Max Weaver Dye Library
Williams, et al. ACS Sustainable Chem. Eng., 2018, DOI: 10.1021/acssuschemeng.8b02882
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- Sep 18, 2018
Theoretical predictions on microphase separation in polyurethane: Combinatorial design, synthesis and demonstration of shape memory property.
Erekkath, et al. Mater. Today, 2018, 16, 71-81
- Publication
- Apr 15, 2018
Understanding reactivity of two newly synthetized imidazole derivatives by spectroscopic characterization and computational study
Hossain, et al. J. Molec. Struct., 2018, In Press, doi.org/10.1016/j.molstruc.2018.01.029
- Publication
- Apr 11, 2018
The effects of competitive primary and secondary amine reactivity on the structural evolution and properties of an epoxy thermoset resin during cure: A molecular dynamics study
Estridge, et al. J. Polymer., 2018, 141, 12 – 20
- Publication
- Mar 6, 2018
Complexes of Zn(II) and Cd(II) with 2-acetylpyridine -aminoguanidine – Syntheses, structures and DFT calculations
Radanovi’, et al. Inorganica Chimica Acta., 2018, In Press, doi: 10.1016/j.ica.2017.12.038.
- Publication
- Feb 7, 2018
Photocatalytic degradation of 4-amino-6-chlorobenzene-1,3-disulfonamide stable hydrolysis product of hydrochlorothiazide: Detection of intermediates and their toxicity
Armakovi’, et al. Environ. Pollut., 2018, 233, 916-924
- Publication
- Jan 11, 2018
Strategies for the Molecular Design of Donor-Acceptor-type Fluorescent Emitters for Efficient Deep Blue Organic Light Emitting Diodes
Woo, et al. Chem. Mater., 2018, In Press, DOI: 10.1021/acs.chemmater.7b04437
- Publication
- Jan 5, 2018
A complete computational and spectroscopic study of 2-bromo-1, 4-dichlorobenzene – A frequently used benzene derivative
Venkatesh, et al. J. Molec. Struct., 2017, 1151, 245-55
- Publication
- Dec 19, 2017
Adsorption properties of graphene towards the ephedrine – A frequently used molecule in sport
Armakovi’, et al. Comput. Theor. Chem., 2018, 1124 (15), 39-50
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- Apr 16, 2025
Accelerating OLED innovation with multi-scale, multi-physics simulations
Join us to explore how integrated digital workflows drive the design of next-generation, high-performance OLEDs.
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- Apr 8, 2025
Accelerating pharmaceutical formulations using machine learning approaches
In this webinar, we will demonstrate how Schrödinger’s integrated ML- and physics-based approaches are transforming pharmaceutical formulation design.
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High-performance materials discovery: A decade of cloud-enabled breakthroughs
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Perform geometry optimizations on simple organic molecules and learn basics regarding functionals and basis sets.
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Building Small Molecules in MS Maestro
The sixth video in the Getting Going with Materials Science (MS) Maestro Video Series: 2D Sketcher, 3D Builder, and Force Field Minimization.
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Materials Science
Building Organometallic Complexes in MS Maestro
The seventh video in the Getting Going with Materials Science (MS) Maestro Video Series: Buidling an organometallic complex.
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- Mar 17, 2025
Leveraging high-throughput molecular simulations and machine learning for the design of chemical mixtures
Chew, et al. npj Computational Matererials, 2025, 11, 72
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- Mar 5, 2025
A robust crystal structure prediction method to support small molecule drug development with large scale validation and blind study
Zhou, et al. Nature Communications, 2025, 16, 2210
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- Dec 10, 2024
Calculating apparent pKa values of ionizable lipids in lipid nanoparticles
Hamilton, et al. Molecular Pharmaceutics, 2024
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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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