All Computational articles
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ResearchEasy and efficient entropies for everyone
Conformational analysis package gains ability to automatically evaluate entropy
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Webinar
Computational acceleration of novel organic electronic materials development
Join us on April 29 to learn about the latest technology in atomistic-scale design and development of novel organic electronic materials with recent case studies and examples
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Research
Warped nanographene at odds with aromaticity
Scientists discover a π-electron circuit with an odd number of electrons in a polycyclic system
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Research
Pressure used to define relationship between atomic radii and electronegativity
Analysis of electronic state transitions uncovers long-sought connection between key chemical concepts
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Research
Molecular simulations show how plant-based materials capture water pollutants
Ion adsorption mechanism revealed by using simulations at the molecular level for the first time in this field
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Research
DFT boosts machine-learning models of nucleophilic aromatic substitution reactions
Best of both worlds for computational organic chemistry predictions
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Research
Randomness model used to simulate crystal growth
Tool can replicate and predict experimental results for crystal morphology and surface topology for several types of material
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Research
Refinement method uses quantum calculations to detail intricacies in crystal structures
Technique tackles disordered structures and compounds containing heavy elements
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Research
Big data behind cheat sheets for optimising Buchwald–Hartwig cross-couplings
Interactive tools based on data from 62,000 reactions could help chemists eliminate human biases when selecting reaction conditions
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Research
Hammett equation parameters optimised for improved predictive power
Update overcomes limitations and eliminates human biases intrinsic to the original formulation
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Research
New carbon allotrope predicted to hit bandgap sweet spot
Mixed hybridisations of carbon could see Me-graphene have a Poisson’s ratio close to zero
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Research
Searching for superconductors with supercomputers
What if most materials are superconductors under the right conditions, wonders José Flores-Livas
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Research
Viewpoint shift designs drug binding proteins from scratch
New method focuses on the groups touching amino acid side chains
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Research
Simulation says supercritical water has no hydrogen bonds
Computational approach seeks to clarify bonding confusion
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Opinion
Chemists amid coronavirus: Anya Gryn’ova
The computational chemist has returned to her Heidelberg research institute after months of lockdown, and is thankful to be living in Germany
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Research
Mass spectrometry and augmented reality guide tumour removal in real time
Colour pixels help surgeons differentiate between cancerous and healthy tissue
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Sponsored
Innovating in complex environments
The benefits of digital tools and automation with no programming required
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Research
AI reactivity predictor considers both molecular and electronic properties
Machine-learning model tested on electrochemical systems
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Research
Mechanism maps predict chemoselectivity of NHC-catalysed transformations
Product forecasts from energy barrier calculations will help guide organocatalytic reactions
