Enabling Ab Initio Molecular Dynamics under Bias: The CP2K+SMEAGOL Interface for Integrating Density Functional Theory and Non-Equilibrium Green Functions. [PDF]
J Chem Theory ComputAhart CS, Chulkov SK, Cucinotta CS.
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Parallel Implementation of the Density Matrix Renormalization Group Method Achieving a Quarter petaFLOPS Performance on a Single DGX-H100 GPU Node. [PDF]
J Chem Theory ComputMenczer A +7 more
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pyTWMR: transcriptome-wide Mendelian randomization in python. [PDF]
BioinformaticsOreshkov S, Lepik K, Santoni F.
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Domain-Specific Acceleration of Gravity Forward Modeling via Hardware-Software Co-Design. [PDF]
Micromachines (Basel)Yang Y, Sun D, Ma Z, Gu W.
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CGeNArateWeb: a web server for the atomistic study of the structure and dynamics of chromatin fibers. [PDF]
Nucleic Acids ResFarré-Gil D +4 more
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Computation of X-ray and Neutron Scattering Patterns to Benchmark Atomistic Simulations against Experiments. [PDF]
Int J Mol SciMajumdar A, Müller M, Busch S.
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Towards a Direct Consideration of Microstructure Deformation during Dynamic Recrystallisation Simulations with the Use of Coupled Random Cellular Automata-Finite Element Model. [PDF]
Materials (Basel)Pawlikowski K +3 more
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Massively Parallel Tensor Network State Algorithms on Hybrid CPU-GPU Based Architectures. [PDF]
J Chem Theory ComputMenczer A, Legeza Ö.
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Increasing Computational Efficiency of CFD Simulations of Reactive Flows at Catalyst Surfaces through Dynamic Load Balancing. [PDF]
ACS Eng AuMicale D, Bracconi M, Maestri M.
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