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Peptide-Cation Systems: Conformational Search, Benchmark Evaluation, and Force Field Parameter Adjustment Using Regularized Linear Regression

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Peptide-Cation Systems: Conformational Search, Benchmark Evaluation, and Force Field Parameter Adjustment Using Regularized Linear Regression

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Beyond Static Structures: Putting Forth REMD as a Tool to Solve Problems in Computational Organic Chemistry

First-principles molecular dynamics simulations of proton diffusion in cubic BaZrO3 perovskite under strain conditions

Reproducibility in density functional theory calculations of solids

Pressure, relaxation volume, and elastic interactions in charged simulation cells

Accuracy of Protein Embedding Potentials: An Analysis in Terms of Electrostatic Potentials

Controlling the Long-Range Corrections in Atomistic Monte Carlo Simulations of Two-Phase Systems

Molecular quantum mechanical gradients within the polarizable embedding approach-Application to the internal vibrational Stark shift of acetophenone

A new class of non-empirical explicit density functionals on the third rung of Jacob’s ladder

Minimizing Density Functional Failures for Non-covalent Interactions beyond van der Waals Complexes

Solvation and stabilization of palladium nanoparticles in phosphonium-based ionic liquids: a combined infrared spectroscopic and density functional theory study