MiMiC: A Novel Framework for Multiscale Modeling in Computational Chemistry

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MiMiC: A Novel Framework for Multiscale Modeling in Computational Chemistry

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A tale of two codes: CUDA vs OpenACC for mass-zero constrained dynamics

Functional dynamics of G protein-coupled receptors reveal new routes for drug discovery

Balancing computational chemistry's potential with its environmental impact

Osmosis-driven stiffening of structured hydrogels

Encoding quantum-chemical knowledge into machine-learning models of complex molecular properties

Monitoring an Emergent Pathogen at Low Incidence in Wastewater Using qPCR: Mpox in Switzerland

Verification of the Fourier-enhanced 3D finite element Poisson solver of the gyrokinetic full-f code PICLS

Efficient and insightful descriptors for representing molecular and material space

Atomic-level structure determination of amorphous molecular solids by NMR

Oxidative Defect Detection Within Free and Packed DNA Systems: A Quantum Mechanical/Molecular Mechanics (QM/ MM) Approach

Excited State-Specific CASSCF Theory for the Torsion of Ethylene

Advancing Computational Chemistry with Stochastic and Artificial Intelligence Approaches

Reduced order models for coupled systems

Exploring High-Performance and Energy-Efficient Architectures for Edge AI-Enabled Applications

A semi-supervised algorithm for improving the consistency of crowdsourced datasets: The COVID-19 case study on respiratory disorder classification

Dual-frame optimization for informationally complete quantum measurements

Thermal conductivity of Li 3 PS 4 solid electrolytes with ab initio accuracy

Automated all-functionals infrared and Raman spectra

Data-driven approaches for non-invasive cuffless blood pressure monitoring

Seebeck Coefficient of Ionic Conductors from Bayesian Regression Analysis