The 2-Acetyl-gamma-butyrolactone (2-AgBL) was characterized by quantum computational
studies with DFT approaches. A relaxed PES scan was employed in this study to determine …

We present and validate a mathematical model for multicomponent thermodynamic activity
in phase-separated cation-exchange membranes (eg, perfluorinated sulfonic-acid ionomers). …

… , where implicit solvation model parameters are better suited … The primary focus of this
work is to establish and validate … electronic structure and continuum solvation models. We will …

… The theory level employed was previously validated for the description of the electronic
structure and optical properties of anionic GFP chromophore in gas-phase, solution, and protein …

… By employing a recently developed field theory, we analyze the phase behavior of … , the
ionic solvation radius, we obtain qualitative agreement between our theory and experimental …

… The best fit to a Born solvation model is also depicted. (d) The difference between revPBE-…
Ion solvation structure, validated via EXAFS, can influence the collective properties of …

… Herein we provide high-precision validation tests of the latest GPU-accelerated free energy
code in AMBER. We demonstrate that consistent free energy results are obtained in both the …

… More importantly, such theoretical prediction was further validated by our proof-of-concept …
an implicit solvation model implemented in VASPsol [77], we found that the solvation effect …

… presence of solvent environment so that solvation effects are incorporated in the evaluation
of all its energy components. After validation on several model complexes, we employ ALMO-…

… (1) and (3)], we perform ten-fold cross-validation on the training set only and validate the
performance on the test set using the QML package. The training set contains all FreeSolv 55 …