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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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Bridging Static and Dynamical Descriptions of Chemical Reactions: An ab Initio Study of CO2 Interacting with Water Molecules

Hessian-Based Regularization For 3-D Microscopy Image Restoration

Hessian-Based Regularization for 3-D Microscopy Image Restoration

Explicit non-local damage computations in dynamics: on the importance of the choice of the non-local variable.

Structural evolution of amino acid crystals under stress from a non-empirical density functional

Accurate potential energy surfaces with a DFT plus U(R) approach

Electrochemical Windows of Room-Temperature Ionic Liquids from Molecular Dynamics and Density Functional Theory Calculations

Vibrational properties of vitreous GeSe2 with the Becke-Lee-Yang-Parr density functional

Computational Design of Molecular Properties: Spotlight on Accuracy and Tuning

Photophysics and Photochemistry from First Principles