Efficient Parallelization of Message Passing Neural Network Potentials for Large-Scale Molecular Dynamics. [PDF]
Xia J, Jiang B.
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Locally compact equicharacteristic semilocal rings
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Combining DFT Calculations and Clustering Techniques to Screen Organic Monovalent Cations for Applications in Halide Perovskite Solar Cells. [PDF]
Bueno GC +5 more
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Computational infrared and Raman spectra by hybrid QM/MM techniques: a study on molecular and catalytic material systems. [PDF]
Guan J +16 more
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Disorder Tolerance in LED Phosphor Host CaAlSiN<sub>3</sub>: Correlated Cation Disorder with Minimal Electronic Penalty. [PDF]
Shymanovich M +3 more
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Collective Electrostatics vs through-Space Interactions: Electronic Properties of Molecules with Multiple Polar Substituents. [PDF]
Zojer E.
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Machine-Learning Interatomic Potentials Achieving CCSD(T) Accuracy for Systems with Extended Covalent Networks and van der Waals Interactions. [PDF]
Ikeda Y +6 more
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On the Theory of Multiplicities in Finite Modules over Semi-Local Rings
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Effect of Oriented External Electric Fields on the Electronic Properties of Linear Acenes: A Thermally Assisted Occupation DFT Study. [PDF]
Chen CY, Chai JD.
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Exploring Avenues beyond Revised DSD Functionals: I. Range Separation, with xDSD as a Special Case. [PDF]
Santra G, Cho M, Martin JML.
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