Search Results - "Marin-Rimoldi E"

Molecular Docking as a Key Driver of Biocontrol for Agri-Food Security.

Authors: Iñiguez-Luna, María Isabel Cadena-Zamudio, Jorge David Ramírez-Mosqueda, Marco A. et al.

Source: BioTech. Dec2025, Vol. 14 Issue 4, p80. 25p.

Monte Carlo simulation of ammonia adsorption in nanoporous carbon: Optimal pore sizes for adsorption refrigeration applications.

Authors: Afify, Nasser D. Sweatman, Martin B.

Source: Adsorption Science & Technology. 1/10/2025, Vol. 43, p1-13. 13p.

Open‐source molecular modeling software in chemical engineering focusing on the Molecular Simulation Design Framework.

Authors: Cummings, Peter T. M c Cabe, Clare Iacovella, Christopher R. et al.

Source: AIChE Journal; Mar2021, Vol. 67 Issue 3, p1-12, 12p

The FMO2 analysis of the ligand-receptor binding energy: the Biscarbene-Gold(I)/DNA G-Quadruplex case study.

Authors: Paciotti, Roberto Coletti, Cecilia Marrone, Alessandro et al.

Source: Journal of Computer-Aided Molecular Design; Dec2022, Vol. 36 Issue 12, p851-866, 16p

How well can damped shifted force Monte Carlo predict vapor–liquid equilibria for natural gas systems?

Authors: Zimmermann, Alexandre S. Lírio, Raphael Castro, Beatriz Montes et al.

Source: Brazilian Journal of Chemical Engineering. Jun2025, Vol. 42 Issue 2, p795-805. 11p.

Sulfonyl PIM‐1: A diverse separation membrane with dilation resistance.

Authors: Anstine, Dylan M. Mendez, Nicholas F. Colina, Coray M.

Source: AIChE Journal; Mar2021, Vol. 67 Issue 3, p1-10, 10p

Elucidating the mechanism and selectivity of [3 + 2] cycloaddition: a DFT and molecular docking investigation of the reaction of 6-butoxy-5,6-dihydro-4H-1,2-oxazine 2-oxide with dimethyl maleate.

Authors: Mohammad-Salim, Haydar de Julián-Ortiz, Jesus Vicente Dahlous, Kholood A. et al.

Source: Structural Chemistry. Feb2025, Vol. 36 Issue 1, p339-350. 12p.

Modeling the activity coefficient at infinite dilution of water in ionic liquids using artificial neural networks and support vector machines.

Authors: Benimam, Hania Si-Moussa, Cherif Laidi, Maamar et al.

Source: Neural Computing & Applications; Jun2020, Vol. 32 Issue 12, p8635-8653, 19p

Theoretical insight into the mechanism and selectivity of the [3 + 2] cycloaddition reaction of N-methyl-1-phenylmethanimine oxide and bicyclopropylidene from the MEDT perspective.

Authors: Mohammad-Salim, Haydar A. de Julián-Ortiz, Jesus Vicente

Source: Structural Chemistry. Apr2024, Vol. 35 Issue 2, p541-551. 11p.

Exploring bimodal HDPE synthesis using single- and dual-site metallocene catalysts: a comprehensive review of the Monte Carlo method and AI-based approaches.

Authors: Habashi, Ramin Bairami Najafi, Mohammad Zarghami, Reza

Source: Journal of Polymer Research. Mar2024, Vol. 31 Issue 3, p1-33. 33p.

Rapid screening of gas solubility in ionic liquids using biased particle insertions with pre-sampled liquid trajectories.

Authors: Smith, Ryan W. Maginn, Edward J.

Source: Molecular Simulation. Jan2024, Vol. 50 Issue 1, p26-42. 17p.

Thermoresponsive Ionic Liquid/Water Mixtures: From Nanostructuring to Phase Separation.

Authors: Forero-Martinez, Nancy C. Cortes-Huerto, Robinson Benedetto, Antonio et al.

Source: Molecules. Mar2022, Vol. 27 Issue 5, p1-46. 46p. 12 Graphs.

A molecular electron density theory study of the [3 + 2] cycloaddition reaction of nitronic ester with methyl acrylate.

Authors: Mohammad-Salim, Haydar A.¹ (AUTHOR) hayder.salim@uoz.edu.krd

Source: Theoretical Chemistry Accounts: Theory, Computation, & Modeling. Jul2021, Vol. 140 Issue 7, p1-12. 12p.

Insights into the mechanism and regioselectivity of the [3 + 2] cycloaddition reactions of cyclic nitrone to nitrile functions with a molecular electron density theory perspective.

Authors: Mohammad-Salim, Haydar A. Acharjee, Nivedita Abdallah, Hassan H.

Source: Theoretical Chemistry Accounts: Theory, Computation, & Modeling. Jan2021, Vol. 140 Issue 1, p1-14. 14p.

Unravelling the regio- and stereoselective synthesis of bicyclic N,O-nucleoside analogues within the molecular electron density theory perspective.

Authors: Acharjee, Nivedita¹ (AUTHOR) nivchem@gmail.com

Source: Structural Chemistry. Dec2020, Vol. 31 Issue 6, p2147-2160. 14p.

BCL::Mol2D—a robust atom environment descriptor for QSAR modeling and lead optimization.

Authors: Vu, Oanh Mendenhall, Jeffrey Altarawy, Doaa et al.

Source: Journal of Computer-Aided Molecular Design; May2019, Vol. 33 Issue 5, p477-486, 10p

The solubility of gases in ionic liquids.

Authors: Shiflett, Mark B. Maginn, Edward J.

Source: AIChE Journal; Nov2017, Vol. 63 Issue 11, p4722-4737, 16p

Molecular understanding of pyridinium ionic liquids as absorbents with water as refrigerant for use in heat pumps.

Authors: Sánchez, Pablo B. Traikia, Mounir Dequid, Alain et al.

Source: AIChE Journal; Aug2017, Vol. 63 Issue 8, p3523-3531, 9p

Simu-D: A Simulator-Descriptor Suite for Polymer-Based Systems under Extreme Conditions.

Authors: Herranz, Miguel Martínez-Fernández, Daniel Ramos, Pablo Miguel et al.

Source: International Journal of Molecular Sciences. Nov2021, Vol. 22 Issue 22, p12464. 1p.

Nonadditive CO2 Uptake of Type II Porous Liquids Based on Imine Cages.

Authors: Lu L Chang CW Schuyten S et al.

Source: Chemphyschem : a European journal of chemical physics and physical chemistry [Chemphyschem] 2025 Jun 23; Vol. 26 (12), pp. e202400985. Date of Electronic Publication: 2025 Apr 24.

Publication Type: Journal Article

Journal Info: Publisher: Wiley-VCH Verlag Country of Publication: Germany NLM ID: 100954211 Publication Model: Print-Electronic Cited Medium: Internet ISSN: 1439-7641 (Electronic) Linking ISSN: 14394235 NLM ISO Abbreviation: Chemphyschem Subsets: MEDLINE; PubMed not MEDLINE