All computational chemistry articles
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WebinarAccelerating materials discovery with HPC and AI
Join us to explore how advancements in computing are accelerating the next frontier of scientific breakthroughs.
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WebinarData-driven materials innovation: where machine learning meets physics
Speed up materials innovation, save time & cost by leveraging a combination of physics-based simulations and chemistry-informed machine learning
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WebinarIntroducing Azure Quantum Elements: accelerating scientific discovery
Learn how to accelerate discovery in chemistry and materials science by integrating the latest breakthroughs in HPC, AI and quantum computing
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WebinarUsing crystallographic structures & data-driven solutions to advance drug design
Learn how structural data can be used to empower molecular discovery at each stage of the drug design pipeline
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WebinarCutting-edge cosmetics: innovating for sustainability with machine learning & molecular simulations
Learn how to save cost, reduce time and drive innovation in developing sustainable cosmetic formulations
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ResearchAlgorithm produces one of the best solutions to molecules’ Schrödinger equations yet
But aggressive ‘pre-training’ actually damages its predictive powers
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ResearchControversy surrounds corrected chemical structures
Researchers used machine learning-powered NMR prediction to correct improbable structures – but some of their revisions have been challenged
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WebinarResolving absolute stereochemistry in early drug discovery with VCD
From sample preparation to use of quantum chemical software tools, learn how vibrational circular dichroism (VCD) streamlines chiral analysis in the R&D analytical support lab
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WebinarImproving battery performance with cutting edge 3D chemistry modelling & simulation
Improve battery cell performance, reduce costs, cut waste and minimise risk
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WebinarDriving the development of bio-based polymers with molecular simulation
Large-scale molecular simulations minimise costs and reduce the time it takes to develop bio-based polymer materials
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WebinarEfficient modelling of polymers for industrial applications using molecular dynamics
Learn how simulations can elevate polymer modelling and enhance your workflow
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WebinarOptimising protein stability using new computational design approaches for biologics
Learn how to use modern computational methods to optimise your approach to protein stability
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WebinarSublime precursors: how modelling organometallics at surfaces drives innovation in materials processing
Explore atomic-scale simulation workflows – and learn about key precursor properties and the thermodynamics of adsorption
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WebinarDigitalisation and the future of formulating in modern R&D labs
Learn how to remove barriers at work to implement a true data infrastructure tailored for your business
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WebinarStreamlining small-molecule discovery chemistry with Torx
Learn how to streamline small-molecule discovery chemistry using Torx Software
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WebinarMoving beyond spreadsheets: rational design of materials using advanced informatics and machine learning
Join us to learn how machine learning and and physics-based modelling can complement each other to create models and new materials
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WebinarTrends in modern hit discovery: How your ultra-large screens can benefit from machine learning
Join us to learn how your ultra-large screens can benefit from machine learning
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WebinarA chemist’s view on R&D digitalisation in materials innovation
Join us to discover how the integration of machine learning with physics based modelling and enterprise informatics transforms materials discovery
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WebinarMolecular modeling for the medicinal chemistry toolkit
Join us to discover how to streamline your workflows using integrated software solutions for docking, ligand design, and optimisation
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WebinarComputational acceleration of novel organic electronic materials development
Join us to learn about the latest technology in atomistic-scale design and development of novel organic electronic materials with recent case studies and examples