Computational study of the conversion of methane and carbon dioxide to acetic acid over NU-1000 metal–organic framework-supported single-atom metal catalysts

Autor: Jarinya Sittiwong, Ornanong Opasmongkolchai, Pemikar Srifa, Bundet Boekfa, Piti Treesukol, Winyoo Sangthong, Thana Maihom, Jumras Limtrakul

Publikováno v: Molecular Catalysis. 535:112855

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::2cd194bcde555f55329fcc1cc2d33bd3
https://doi.org/10.1016/j.mcat.2022.112855

Lignin Intermediates on Palladium : Insights into Keto-Enol Tautomerization from Theoretical Modelling

Autor: Ageo Meier de Andrade, Pemikar Srifa, Peter Broqvist, Kersti Hermansson

Publikováno v: Chemsuschem

It has been suggested in the literature that keto‐to‐enol tautomerization plays a vital role for lignin fragmentation under mild conditions. On the other hand, previous modelling has shown that the adsorbed keto form is more stable than enol on t

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::432e1edc6c778c64f26cdc2fdf0ed69d
http://urn.kb.se/resolve?urn=urn:nbn:se:uu:diva-428101

Detecting Important Intermediates in Pd Catalyzed Depolymerization of a Lignin Model Compound by a Combination of DFT Calculations and Constrained Minima Hopping

Autor: Maxim V. Galkin, Pemikar Srifa, Joseph S. M. Samec, Peter Broqvist, Kersti Hermansson

Publikováno v: The Journal of Physical Chemistry C. 120:23469-23479

Density functional theory (DFT) calculations, combined with a constrained minima hopping algorithm (global minimum search while preserving the molecular identity), have been performed to investigate important reaction intermediates for the heterogene

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::874f4c3bb224ff54181dfb620768402e
https://doi.org/10.1021/acs.jpcc.6b05622

ReaxFF Simulations of Lignin Fragmentation on a Palladium-Based Heterogeneous Catalyst in Methanol-Water Solution

Autor: Joseph S. M. Samec, Ivan Kumaniaev, Susanna Monti, Pemikar Srifa

Publikováno v: The journal of physical chemistry letters 9 (2018): 5233–5239. doi:10.1021/acs.jpclett.8b02275
info:cnr-pdr/source/autori:Monti, Susanna; Srifa, Pemikar; Kumaniaev, Ivan; Samec, Joseph S. M./titolo:ReaxFF Simulations of Lignin Fragmentation on a Palladium-Based Heterogeneous Catalyst in Methanol-Water Solution/doi:10.1021%2Facs.jpclett.8b02275/rivista:The journal of physical chemistry letters/anno:2018/pagina_da:5233/pagina_a:5239/intervallo_pagine:5233–5239/volume:9

The interaction of fragments derived from lignin depolymerization with a heterogeneous palladium catalyst in methanol-water solution is studied by means of experimental and theoretical methodologies. Quantum chemistry calculations and molecular dynam

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::6ffa245ba4f05f8694ca88107b4b1c43

ChemInform Abstract: Nucleophilic Substitution of the Hydroxyl Group in Stereogenic Alcohols with Chirality Transfer

Autor: Srijit Biswas, Pemikar Srifa, Fahmi Himo, Christian Dahlstrand, Anon Bunrit, Joseph S. M. Samec, Genping Huang, Sandra K. Olsson

Publikováno v: ChemInform. 47

A brief overview of the development of direct substitution of the hydroxyl (OH) group of alcohols in our research group is presented. By applying a Bronsted acid, an intramolecular substitution of the OH group in stereogenic alcohols with chirality t

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::c4a8fb69950944d03c5d56d93d787151
https://doi.org/10.1002/chin.201625031