Results 61 to 70 of about 553,645 (206)

SAMPL8 logD and pKa with COSMO-RS

, 2022
This are the slides of a talk in the context of GCC/EuroSAMPL workshop in Garmisch-Partenkirchen on May 11, 2022. The presentation contains the analysis of the SAMPL8 logD, and pKa submission with COSMO-RS predictions.
openaire   +2 more sources

Quantum Phenomena in Molecular and Biological Systems: A Decoherence‐Based Decision Framework With Falsifiable Predictions and a Failure‐Mode Taxonomy

Advanced Physics Research, EarlyView.
A physics‐grounded framework based on decoherence timescales (τ_dec vs τ_func), Markovian validity, and falsifiability criteria is applied across molecular systems to distinguish where quantum effects are necessary, marginal, or irrelevant. The analysis integrates quantum chemistry, biological quantum mechanisms, and quantum computing under a unified ...
Sarfaraz K. Niazi
wiley   +1 more source

Supramolecular Host‐Guest Complexation Dynamics by Cost‐Efficient Electronic Structure Methods

Chemistry – A European Journal, EarlyView.
We present a cost‐effective multilevel workflow for the kinetic profiling of host–guest systems, illustrated with cucurbit[6]uril and alkylammonium cations. The method combines rapid docking and reaction path searches at the semi‐empirical level, with refinement of the results using modern density functional theory, accurately reproducing experiment ...
Thomas Gasevic, Christoph Plett, Lukas Wittmann, Iago Neira, Carlos Peinador, Marcos D. García, Andreas Hansen   +6 more
wiley   +1 more source

quimbp/cosmo: cosmo-tools

, 2019
This pre-release of the cosmo-tools contains a set of tools developed during the COSMO project (CTM2016-79474-R, MINECO/FEDER, UE). One of these tools is cosmo-view GUI visualizer of velocity fields and trajectories able to superpose additional layers of
quimbp
core   +1 more source

Evaluation of VLEs for Binaries of Five Compounds Involved in the Production Processes of Cyclohexanone

ChemEngineering, 2022
In an attempt to evaluate the separation of certain impurities that arise in some stages of the production of cyclohexanone, this work analyzed the possibility of removing five of these substances via rectification.
Adriel Sosa, Juan Ortega, Luis Fernández, Arturo Romero, Aurora Santos, David Lorenzo   +5 more
doaj   +1 more source

Routes to Cyclobutadiene and Cycloallyl Pt(II) Complexes: Dicationic Bis(Alkyne) Species as Intermediates

Chemistry – A European Journal, EarlyView.
This work demonstrates the synthesis of cationic Pt(II) η3‐cycloallyl complexes, and experimental and computational studies show a ligand bite‐angle dependence of their formation rates. The reactivity of these complexes with Brønsted acids was investigated, leading to the formation of cationic and dicationic Pt(II) η4‐cyclobutadiene complexes ...
Ouchan He, Froze Jameel, Y. Einar H. Stampehl, Liza M. Richter, Matteo Tosi, Martin Kaupp, Thomas Braun   +6 more
wiley   +1 more source

Xylose Acetals ‐ a New Class of Sustainable Solvents and Their Application in Enzymatic Polycondensation

ChemSusChem, Volume 18, Issue 6, March 15, 2025.
Novel organic solvents with an unmodified carbohydrate core were synthesised both from D‐xylose and directly from biomass and were successfully used as reaction media for lipase biocatalysts to synthesise aliphatic and aromatic polyesters. Abstract The use of organic solvents in academic research and industry applications is facing increasing ...
Anastasia O. Komarova, Cicely M. Warne, Hugo Pétremand, Laura König‐Mattern, Johannes Stöckelmaier, Chris Oostenbrink, Georg M. Guebitz, Jeremy Luterbacher, Alessandro Pellis   +8 more
wiley   +1 more source

Deep Eutectic Solvents for the Separation of Toluene/1-Hexene via Liquid–Liquid Extraction

Separations, 2022
The separation of aromatic/olefin mixtures is a difficult task in the petrochemical industry, since the boiling points of these hydrocarbons are very similar. This work aims to use deep eutectic solvents (DESs) for the extraction of toluene from 1-hexene
Mohamed K. Hadj-Kali, Lahssen El Blidi, Sarwono Mulyono, Irfan Wazeer, Emad Ali, Jagan Rallapalli   +5 more
doaj   +1 more source

Novel Zwitterionic Polydopamine Nanofiller‐Reinforced Hybrid Membranes With Superior Antifouling Performance for Wastewater Treatment

ENERGY &ENVIRONMENTAL MATERIALS, EarlyView.
This work reports one‐pot synthesized novel zwitterionic polydopamine‐silica (ZSiPDA) nanofillers for fabricating PES hybrid ultrafiltration membranes with enhanced hydrophilicity, permeability, and antifouling performance. The optimized membrane achieved over 91% humic acid removal and showed strong potential for municipal wastewater treatment.
Roqaya A. Ismail, Mahendra Kumar, Tarek Lemaoui, Inas M. AlNashef, Shadi W. Hasan, Hassan A. Arafat   +5 more
wiley   +1 more source

Development of Pentaplex Reverse Transcription Droplet Digital PCR Assay for Simultaneous Detection and Absolute Quantification of HIV‐1, HIV‐2, HCV, and HBV With Internal Control

ELECTROPHORESIS, EarlyView.
Development of Pentaplex reverse transcription droplet digital PCR assay for simultaneous detection and absolute quantification of HIV‐1, HIV‐2, HCV, and HBV with internal control. The channel‐resolved multiplex strategy enables high sensitivity, robust quantification, and scalable digital PCR workflows across platforms.
Soo Yeon Lim, Un Na Koh, Ah Leum Kim, Yebin Kim, Ga Eun Kim, Si‐Keun Lim   +5 more
wiley   +1 more source