Liquids, 2023 The concept of “solvent polarity” is widely used to explain the effects of using different solvents in various scientific applications. However, a consensus regarding its definition and quantitative measure is still lacking, hindering progress in solvent-
William E. Acree, Andrew S. I. D. Lang
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Improved Generalized Born Solvent Model Parameters for Protein Simulations [PDF]
Journal of Chemical Theory and Computation, 2013 The generalized Born (GB) model is one of the fastest implicit solvent models and it has become widely adopted for Molecular Dynamics (MD) simulations. This speed comes with tradeoffs, and many reports in the literature have pointed out weaknesses with GB models.
Thi Hong Hai Nguyen +2 more
openalex +3 more sources
AbraLlama: Predicting Abraham Model Solute Descriptors and Modified Solvent Parameters Using Llama [PDF]
LiquidsThis study explores the application of fine-tuned large language models for predicting physicochemical properties, specifically focusing on Abraham model solute descriptors (E, S, A, B, V) and modified solvent parameters (e0, s0, a0, b0, v0).
Andrew S. I. D. Lang, Youngmin Lee
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A comparative LFER study of the reactivity of pyridineacetic, pyridineacetic acids N-oxide and substituted phenylacetic acids with diazodiphenylmethane in various alcohols [PDF]
Journal of the Serbian Chemical Society, 2000 Rate constants have been determined for the reactions of diazodiphenylmethane (DDM) with 3- and 4-pyridineacetic acid, 3- and 4-pyridineacetic acid N-oxide and some meta- and para-substituted phenylacetic acids in twelve alcohols.
MILICA M. MISIC-VUKOVIC +2 more
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Poly (dimethyl siloxane) - based composite nanofiltration membranes for non-aqueous applications [PDF]
, 2004 This thesis presents a systematical experimental study performed in order to identify the key parameters that could affect the membrane transport characteristics through poly(dimethyl siloxane) (PDMS)-based SRNF membranes. A complete understanding of the
Stafie, Nela
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Investigations of the reactivity of pyridine carboxylic acids with diazodiphenylmethane in protic and aprotic solvents: Part II: Pyridine mono-carboxylic acid N-oxides [PDF]
Journal of the Serbian Chemical Society, 2006 The rate constants for the reaction of three isomeric pyridine mono-carbocylic acid N-oxides with diazodiphenylmethane were determined at 30 ºC in thirty two protic and aprotic solvents by the well known UV spectrophotometric method.
Drmanić Saša Ž. +3 more
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The kinetics of the reaction of 6-substituted nicotinic acids and some p-substituted benzoic acids with diazodiphenylmethane in various alcohols [PDF]
Journal of the Serbian Chemical Society, 2000 Rate constants have been determined for the reactions of diazodiphenylmethane with a number of 6-substituted nicotinic acids and p-substituted benzoic acids in twelve alcohols. A comparative study was used to evaluate and compare the Hammett r values and
MILICA M. MISIC-VUKOVIC +2 more
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The kinetics of the reactions of 2-substituted nicotinic acids with diazodiphenylmethane in various alcohols [PDF]
Journal of the Serbian Chemical Society, 2003 The rate constants of 2-substituted nicotinic acids in reaction with diazodiphenylmethane (DDM) in eight alcohols at 30ºC have been determined. In order to explain the obtained results through solvent effects, the second order reaction rate constants (k)
MILICA M. MISIC-VUKOVIC +3 more
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SOLVATOCROMISMO E AS ESCALAS EMPÍRICAS DE POLARIDADE DO SOLVENTE: UMA REVISÃO [PDF]
Química Nova, 2023 The term solvatochromism is used to describe the changes in the optical properties of a dye molecule by influence of the solvent characteristics. Solvatochromic shifts are governed by intermolecular interactions between solute-solvent that can be either ...
Ingrid Maliszewski Paczkowski +1 more
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Investigations of the reactivity of pyridine carboxylic acids with diazodiphenylmethane in protic and aprotic solvents, Part I: Pyridine mono-carboxylic acids [PDF]
Journal of the Serbian Chemical Society, 2005 Rate constants for the reaction of diazodiphenylmethane with isomeric pyridine carboxylic acids were determined in chosen protic and aprotic solvents at 30 °C, using the well known UV spectrophotometric method.
Marinković Aleksandar D. +3 more
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