- Publication
- Apr 27, 2016
Coordination Compounds of a Hydrazone Derivative with Co(III), Ni(II), Cu(II) and Zn(II): Synthesis, Characterization, Reactivity Assessment and Biological Evaluation
Hollo, et al. New Journal of Chemistry, 2016, 40, 5885
- Publication
- Apr 10, 2016
Structure Making Properties of 1-(2-hydroxylethyl)-3-methylimidazolium Chloride Ionic Liquid
Vrane’, et al. The Journal of Chemical Thermodynamics, 2016, 95, 174
- Publication
- Mar 25, 2016
Catalytic Borylation of Methane
Smith, et al. Science, 2016, 351(6280), 1424
- Publication
- Mar 24, 2016
Fluorophores based on a minimal thienylthiazole core: towards multifunctional materials with solid state red emissions, solvatochromism and AIE behaviour
Radhakrishnan, et al. RSC Adv., 2016, 39, 32705-32709
- Publication
- Mar 9, 2016
Surface Etching, Chemical Modification and Characterization of Silicon Nitride and Silicon Oxide – Selective Functionalization of Si3N4 and SiO2
Liu, et al. Journal of Physics: Condensed Matter, 2016, 28 (9), 094014
- Publication
- Mar 1, 2016
Kosmotropism of Newly Synthesized 1-butyl-3-methylimidazolium Taurate Ionic Liquid: Experimental and Computational Study
Tot, et al. The Journal of Chemical Thermodynamics, 2016, 94, 85
- Publication
- Feb 15, 2016
Optoelectronic Properties of Higher Acenes, Their BN Analogue and Substituted Derivatives
Armakovi’, et al. Materials Chemistry and Physics, 2016, 170, 210
- Publication
- Feb 5, 2016
Estimation of Charge Carrier Mobility in Amorphous Organic Materials Using Percolation Corrected Random-Walk Model
Evansa, et al. Organic Electronics, 2016, 29, 50-56
- Publication
- Feb 1, 2016
Structuring of Water in the New Generation Ionic Liquid – Comparative Experimental and Theoretical Study
Vrane’, et al. The Journal of Chemical Thermodynamics, 2016, 93, 164
- Publication
- Jan 28, 2016
Influence of Sumanene Modifications with Boron and Nitrogen Atoms to its Hydrogen Adsorption Properties
Armakovi’, et al. Physical Chemistry Chemical Physics, 2016, 18, 2859
- Publication
- Jan 16, 2016
Atomic Layer Deposition of Boron-Containing Films using B2F4
Mane, et al. Journal of Vacuum Science & Technology, 2016, 34, 01A132
- Publication
- Jan 13, 2016
Graphene Quantum Sheet Catalyzed Silicon Photocathode for Selective CO2 Conversion to CO
Yang, et al. Advanced Functional Materials, 2015, 26, 233
Webinars
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Materials Science
- 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
This talk will showcase how Schrödinger’s integrated materials science platform enables massive parallel screening and de novo design campaigns across diverse applications.
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Materials Science Documentation
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Disordered System Building and Molecular Dynamics Multistage Workflows
Learn to use the Disordered System Builder and Molecular Dynamics Multistage Workflow panels to build and equilibrate model systems.
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Introduction to Geometry Optimizations, Functionals and Basis Sets
Perform geometry optimizations on simple organic molecules and learn basics regarding functionals and basis sets.
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Getting Going with Materials Science Maestro Video Series
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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.
Publications
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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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