On the Accuracy of the Direct Method to Calculate pKa from Electronic Structure Calculations. [PDF]
J Phys Chem A, 2021 The direct method (HA(soln) ⇌ A(soln)– + H(soln)+) for calculating pKa of monoprotic acids is as efficient as thermodynamic cycles. A selective adjustment of proton free energy in solution was used with experimental pKa data.
Dutra FR, Silva CS, Custodio R.
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Genetic Algorithm-Enhanced Direct Method in Protein Crystallography [PDF]
MoleculesDirect methods based on iterative projection algorithms can determine protein crystal structures directly from X-ray diffraction data without prior structural information. However, traditional direct methods often converge to local minima during electron
Ruijiang Fu, Wu-Pei Su, Hongxing He
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General and Direct Method for Preparing Oligonucleotide-Functionalized Metal-Organic Framework Nanoparticles. [PDF]
J Am Chem Soc, 2017 Metal–organic frameworks (MOFs) are a class of modular, crystalline, and porous materials that hold promise for storage and transport of chemical cargoes. Though MOFs have been studied in bulk forms, ways of deliberately manipulating the external surface
Wang S +7 more
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Linear–Quadratic Mean-Field-Type Games: A Direct Method
Games, 2018 In this work, a multi-person mean-field-type game is formulated and solved that is described by a linear jump-diffusion system of mean-field type and a quadratic cost functional involving the second moments, the square of the expected value of the state,
Tyrone E. Duncan, Hamidou Tembine
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An immersed boundary method with direct forcing for the simulation of particulate flows [PDF]
Journal of Computational Physics, 2005 We present an improved method for computing incompressible viscous flow around suspended rigid particles using a fixed and uniform computational grid. The main idea is to incorporate Peskin's regularized delta function approach [Acta Numerica 11 (2002) 1]
Markus Uhlmann
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Verification of punching shear outside the shear cap by the direct method [PDF]
Archives of Civil Engineering, 2022 The proposition of a method to verify the punching resistance for very large supports based on the EN 1992-1-1 standard is described in this paper. The present standard guidelines for the calculation of the punching resistance for large supports are also
Maciej Grabski, Andrzej Ambroziak
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Application of Matrix-assisted Laser Desorption/Ionization Time-of-flight Mass Spectrometry
Korean Journal of Clinical Laboratory Science, 2023 The timeliness and accuracy of test results are crucial factors for clinicians to decide and promptly administer effective and targeted antimicrobial therapy, especially in life-threatening infections or when vital organs and functions, such as sight ...
Pil Seung KWON
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Diffusion Model Alignment Using Direct Preference Optimization [PDF]
Computer Vision and Pattern Recognition, 2023 Large language models (LLMs) are fine-tuned using human comparison data with Reinforcement Learning from Human Feedback (RLHF) methods to make them better aligned with users' preferences. In contrast to LLMs, human preference learning has not been widely
Bram Wallace +9 more
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Normative Data of Maximal Oxygen Consumption (VO2 Max) among Healthy Young Adults: A Cross-sectional Study [PDF]
Journal of Clinical and Diagnostic Research, 2022 Introduction: Maximal oxygen uptake (VO2 max) is the maximum quantity of oxygen a person can consume, and it remains constant over time despite increased exertion.
Karampreet Kour Buttar +2 more
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