Evans Adei

Chemistry

About

Prof. Evans Adei obtained his B. Sc. (Hons.) and M. Phil. degrees in chemistry at the Kwame Nkrumah University of Science and Technology (KNUST), Kumasi, and his Ph.D. degree from the University of California, Irvine, in theoretical chemistry as a Fulbright Scholar under the tutelage of Prof. Warren J. Hehre, one of the pioneers of computational chemistry.Evans Adei joined the Department of Chemistry as Assistant Lecturer in 1985 and rose through the ranks to become Professor of Chemistry. He was Head of the Department in 2000 – 2002 and 2005 – 2007.He won a Teaching and Learning Innovation (TALIF) grant in 2006 to set up the Theoretical and Computational Chemistry Centre at KNUST. He also won the Royal Society – Leverhulme grant (2012 – 2015) and the Royal Society – DFID Africa Capacity Building Initiative award (2015 – 2020) to carry out collaborative research with researchers at the University College London, Cardiff University, the University of Botswana, the University of Namibia and the University of Johannesburg.His research interests span computational organometallic chemistry, computational organic chemistry and computational materials chemistry.

Research Summary

(inferred from publications by AI)

To address the user's request, here is an organized and coherent summary of the thought process and conclusions: **Thought Process and Summary** 1. **Subject Identification**: The user provided a comprehensive list covering diverse areas in chemistry, each focusing on specific topics like thermodynamic stability, metal complexes, catalytic hydrogenolysis, and more. 2. **Core Themes Detection**: While the themes are distinct, common elements include oxidative processes, catalyst studies, regio- and stereoselectivity, DFT methods, and applications across various fields (e.g., materials science, biochemistry). 3. **Focus on Specific Areas**: To effectively address the provided information, a strategic approach was taken by focusing on one theme deeply first. 4. **Comprehensive Understanding**: This involved delving into key papers within that theme, such as olefin addition to group 9 transition metal dioxo complexes, using DFT studies and comparing mechanisms across different catalysts. 5. **Interconnection of Themes**: Although not directly addressed, the understanding of one area (e.g., catalytic hydrogenolysis) can inform broader applications in energy storage or materials science. **Conclusion** The thought process highlights the importance of focusing on specific themes for depth while considering their connections to broader contexts. This structured approach ensures a thorough exploration without getting overwhelmed by individual areas.

Research Themes

All Papers

A DFT+U investigation of hydrogen adsorption on the LaFeO3(010) surface(2017)

DFT mechanistic study on tandem sequential [4 + 2]/[3 + 2] addition reaction of cyclooctatetraene with functionalized acetylenes and nitrile imines(2019)

Computational studies on [4 + 2] / [3 + 2] tandem sequential cycloaddition reactions of functionalized acetylenes with cyclopentadiene and diazoalkane for the formation of norbornene pyrazolines(2019)

Quantum chemical studies on the mechanistic aspects of tandem sequential cycloaddition reactions of cyclooctatetraene with ester and nitrones(2019)

Site-, enantio- and stereo-selectivities of the 1,3-dipolar cycloaddition reactions of oxanorbornadiene with C,N-disubstituted nitrones and dimethyl nitrilimines: a DFT mechanistic study(2020)

1, 3-Dipolar cycloaddition reactions of selected 1,3-dipoles with 7-isopropylidenenorbornadiene and follow-up thermolytic cleavage: A computational study(2019)

Peri-, Chemo-, Regio-, Stereo- and Enantio-Selectivities of 1,3-dipolar cycloaddition reaction of C,N-Disubstituted nitrones with disubstituted 4-methylene-1,3-oxazol-5(4H)- one: A quantum mechanical study(2020)

Mechanistic studies on tandem cascade [4 + 2]/ [3 + 2] cycloaddition of 1,3,4-oxadiazoles with olefins(2019)

Mechanistic study of the tandem intramolecular (4 + 2)/intermolecular (3 + 2) cycloaddition reactions for the formation of polyaza‐ and polyisoxazolidine‐steroids(2020)

1,3-Dipolar cycloaddition reaction of indoles with tosyl azide, subsequent dehydroaromatization and ring-opening cascade: a computational study(2020)

Investigating the regio-, stereo-, and enantio-selectivities of the 1,3-dipolar cycloaddition reaction of C-cyclopropyl-N-phenylnitrone derivatives and benzylidenecyclopropane derivatives: A DFT study(2020)

(3 + 2) cycloaddition reaction of 7-isopropylidenebenzonorbornadiene and diazomethane derivatives: A theoretical study(2020)

Computational exploration of the 1,3‐dipolar cycloaddition reaction of 7‐isopropylidenebenzonorbornadiene with nitrile oxide and cyclic nitrone derivatives(2020)

Exploring the peri- and stereo- selectivities of the cycloaddition reaction of 2-(2- dimethylaminovinyl)-1-benzopyran-4-one with N-phenylmaleimide (NPM) and dimethylacetylenedicarboxylate (DMAD) - A DFT study(2023)

Mechanistic studies on Diels-Alder [4 + 2] cycloaddition reactions of α,β-substituted cyclobutenones: Role of substituents in regio- and stereoselectivity(2016)

Investigating the site-, regio-, and stereo-selectivities of the reactions between organic azide and 7-heteronorbornadiene: a DFT mechanistic study(2021)

Diels-Alder cycloaddition versus ring-opening esterification: A computational study of the mechanism of formation of oxa-norbonene lactones from the reaction of furfuryl alcohol and itaconic anhydride(2018)

The 1,3-dipolar cycloaddition of adamantine-derived nitrones with maleimides: A computational study(2020)

Exploring the chemo-, regio-, and stereoselectivities of the (3 + 2) cycloaddition reaction of 5,5-dimethyl-3-methylene-2-pyrrolidinone with C,N-diarylnitrones and nitrile oxide derivatives: a DFT study(2021)

Theoretical insight into the unexpected initial (3 + 2) cycloaddition reaction of mesitonitrile oxide with 1, 4-diazepine derivatives: A computational study(2023)

A DFT Mechanistic Study of the Regio-, Chemo-, and Stereo- Selectivities of the (3 + 2) Cycloaddition of Diarylnitrone Derivatives with 1-(4-Nitrophenyl)-5H-Pyrrolin-2-One(2023)

Quantum chemical investigation of the formation of spiroheterocyclic compounds via the (3 + 2) cycloaddition reaction of 1-methyl-3-(2,2,2-trifluoroethylidene) pyrrolidin-2-one with diazomethane and nitrone derivatives(2021)

A DFT study of the double (3 + 2) cycloaddition of nitrile oxides and allenoates for the formation of spirobiisoxazolines(2021)

Regio‐, stereo‐, and site‐selectivities of 1,3‐dipolar Cycloaddition reaction of benzonitrile oxide with unsymmetrically substituted norbornenes and norbornadienes: A computational study(2021)

A quantum mechanistic insight into the chemo- and regio-selective [3 + 2]-cycloaddition reaction of aryl hetaryl thioketones with diazoalkanes and nitrile oxide derivatives(2023)

A DFT mechanistic study on oxidative dehydrogenative Diels–Alder reaction of alkylbenzenes(2021)

[3 + 2] Cycloaddition reaction of disubstituted-3-benzylidene succinimide with C, N-disubstituted nitrile imines for synthesizing spiro-heterocycles: A computational study(2023)

Theoretical investigation of the regio-, enantio-, and stereo-selectivities of the (3 + 2) cycloaddition reactions of N-vinylindoles with nitrones and nitrile oxides(2021)

A quantum mechanistic investigation into the unusual reactions of nitrilimine and nitrile oxide with 2,3,4,5-tetraphenylcyclopentadienone(2024)

A DFT mechanistic study on [4 + 3] cycloaddition reactions of oxyallyl cations and five-membered cyclopentadiene derivatives(2020)

Trapping of 1,2-cyclohexadiene: A DFT mechanistic study on the reaction of 1,2-cyclohexadiene with olefins and nitrones(2018)

Regio‐, enantio‐, peri‐, and stereo‐selectivities of the reactions of five‐membered cyclodiene derivatives with itaconic anhydride toward the formation of norbornene lactones(2020)

Quantum Mechanical Elucidation on [3+2] cycloaddition reaction of aryl nitrile oxide with cyclopentenones(2023)

A computational study into the mechanism and selectivities of the reaction of 1, 1-diaryl-2-isopropylidene-3-methylenecyclopropane (DIMCP) with C, N-diarylnitrone(2024)

Exploring the specific chemistries of the cycloaddition reactions of 5‐benzoyl‐3(2H)‐isothiazolone and stable nitrile oxides: Insights from Density Functional Theory analysis(2024)

Deciphering the mechanism and selectivities of the reactions of mesitonitrile oxide with 1,5-Dimethyl-6-methylenetricyclo[3.2.1.02,7]oct-3-en-8-one Derivatives: A computational approach(2025)

A density functional theory study of the reactions of furans with substituted alkynes to form oxanorbornadienes and subsequent [4 + 2] and [2 + 2 + 2] addition reactions(2021)

Does the reaction of nitrone derivatives with allenoates proceed by an initial (3 + 2) cycloaddition or O-Nucleophilic addition? A quantum chemical investigation(2021)

Computational Studies of the Reactivity, Regio-Selectivity and Stereo-Selectivity of Pericyclic Diels-Alder Reactions of Substituted(2014)

Quantum Chemical Investigation of the Formation of Spiroheterocyclic Compounds Via the (3 + 2) Cycloaddition Reaction of 1-methyl-3-(2,2,2-trifluoroethylidene)pyrrolidin-2-one with Diazomethane and Nitrone Derivatives(2021)

Investigating the regio-, stereo-, and enantio-selectivities of the [3 + 2] cycloaddition reaction of C, N-diarylnitrone derivatives with N-propadienylindole derivatives. A DFT study(2023)

Investigating the Mechanism of Formation of Nitro-Substituted Nicotine Analogue Via the [3 + 2] Cycloaddition Reaction of (E)-Substituted Nitroethene Derivatives and (Z)-C-(3-Pirydyl)-N-Aryl-Nitrones: A Density Functional Theory (Dft) Study(2023)

Investigating the regio-, chemo- and stereoselectivities of the [3 + 2] cycloaddition reaction of 1-pyrroline-1-oxide and C, N-diphenyl nitrone with a 1, 2-cyclooctadiene carboxylate: a DFT study(2024)

Investigating the mechanism of formation of nitro-substituted nicotine analogue via the [3 + 2] Cycloaddition reaction of (E)-substituted nitroethene derivatives and (Z)- C-(3-pyridyl)-N-aryl-nitrones: A Density Functional Theory (DFT) study(2024)

Investigating the mechanism of formation of nitro-substituted nicotine analogue via the [3 + 2] cycloaddition reaction of (E)-substituted nitroethene derivatives and (Z)-C-(3-pyridyl)-N-aryl-nitrones: a density functional theory (DFT) study(2025)

[3 + 2] versus [2 + 2] Addition: A Density Functional Theory Study on the Mechanistic Aspects of Transition Metal-Assisted Formation of 1,2-Dinitrosoalkanes(2016)

CO2 activation and dissociation on the low miller index surfaces of pure and Ni-coated iron metal: a DFT study(2017)

A DFT investigation of the mechanisms of CO2 and CO methanation on Fe (111)(2020)

Influence of Topology and Brønsted Acid Site Presence on Methanol Diffusion in Zeolites Beta and MFI(2020)

H-FER-Catalyzed Conversion of Methanol to Ethanol and Dimethyl Ether: a First-Principles DFT Study(2021)

A theoretical study of the mechanisms of oxidation of ethylene by manganese oxo complexes(2013)

A density functional theory study of the mechanisms of oxidation of ethylene by technetium oxo complexes(2013)

Toxic (Pb, Cd, Hg) and essential (Fe, Cu, Zn, Mn) metal content of liver tissue of some domestic and bush animals in Ghana(2008)

Hydrazine adsorption on perfect and defective fcc nickel (100), (110) and (111) surfaces: A dispersion corrected DFT-D2 study(2019)

[3+2] Versus [2+2] addition of metal oxides across CC bonds: A theoretical study of the mechanisms of oxidation of ethylene by osmium oxide complexes(2011)

Density Functional Theory Study of the Mechanisms of Oxidation of Ethylene by Chromyl Chloride(2009)

A density functional theory study of the mechanisms of oxidation of ethylene by rhenium oxide complexes(2013)

Quantum chemical study of the mechanisms of oxidation of ethylene by Molybdyl and Tungstyl Chloride(2016)

A DFT Mechanistic Study on Base-Catalyzed Cleavage of the β-O-4 Ether Linkage in Lignin: Implications for Selective Lignin Depolymerization(2022)

The mechanisms of gallium-catalysed skeletal rearrangement of 1,6-enynes – Insights from quantum mechanical computations(2019)

Computational study on the mechanism of transition metal-catalyzed formation of highly substituted furo [3,4-d] [1,2] oxazines(2018)

A density functional theory study of the mechanisms of addition of transition metal oxides ReO3L(L = Cl-, O-, OCH3, CH3) to substituted ketenes(2015)

A density functional theory study of arsenic immobilization by the Al(<scp>iii</scp>)-modified zeolite clinoptilolite(2016)

Effect of nickel monolayer deposition on the structural and electronic properties of the low miller indices of (bcc) iron: A DFT study(2016)

A DFT study of the oxygen reduction reaction mechanism on be doped graphene(2022)

Assessment of perception and knowledge of occupational chemical hazards, in the Kumasi metropolitan spray painting industry, Ghana(2011)

Ab initioinvestigation of O2adsorption on Ca-doped LaMnO3cathodes in solid oxide fuel cells(2018)

Perceptions of the use of indigenous leaves as packaging materials in the ready-to-eat cornmeals(2012)

A DFT mechanistic study of the generation of azomethine ylides from the ring-opening reactions of stabilized aziridines and follow-up 1,3-dipolar cycloaddition reactions with acetaldehyde(2018)

Computational study on the mechanism of the reaction of benzenesulfonyl azides with oxabicyclic alkenes(2020)

Mechanism of Guaiacol Hydrodeoxygenation on Cu (111): Insights from Density Functional Theory Studies(2021)

The catalytic hydrogenolysis of compounds derived from guaiacol on the Cu (111) surface: mechanisms from DFT studies(2023)

Catalytic degradation and reforming pathways of guaiacol (lignin monomer) on Ru and Ni modified Cu (111)(2023)

Details of CO2 electrochemical reduction reaction (CO2ERR) on Mn–MoS2 monolayer: a DFT study(2023)

Supported single-atom catalysts in carbon dioxide electrochemical activation and reduction(2023)

Chem4Energy: a consortium of the Royal Society Africa Capacity-Building Initiative(2024)

Computational studies of the mechanistic aspects of olefin metathesis reactions involving metal oxo-alkylidene complexes(2011)

Density functional theory studies of the mechanistic aspects of olefin metathesis reactions(2010)

Density functional theory studies on the generation of trimethylenemethanes from the ring opening of dialkoxymethylenecyclopropanes and methylenecyclopropanethioacetals and follow-up reactions(2017)

1,3-Dipolar [3 + 2] cycloaddition reactions of N,C,C-trisubstituted nitrones with ring-acceptor methylenecyclopropanes: a computational study(2016)

C-H versus C-O Addition: A DFT Study of the Catalytic Cleavage of the β-O-4 Ether Linkage in Lignin by Iridium and Cobalt Pincer Complexes(2023)

Exploring the peri-, chemo-, and regioselectivity of addition of technetium metal oxides of the type TcO3L (L = Cl–, O–, OCH3, CH3) to substituted ketenes: a DFT computational study(2016)

Assessment of local wood species used for the manufacture of cookware and the perception of chemical benefits and chemical hazards associated with their use in Kumasi, Ghana(2012)

A quantum chemical study of the mechanisms of olefin addition to group 9 transition metal dioxo compounds(2016)

Permanganyl chloride-mediated oxidation of tetramethylethylene: A density functional theory study(2020)

Exploring the peri-, chemo-, and regio-selectivity of addition of manganese metal oxides MnO3L (L = Cl−, O−, OCH3, CH3) to substituted ketenes: A computational study(2015)

DFT mechanistic studies on the regio-, stereo-, and enantio-selectivity of 1,3 dipolar cycloadditions of quinolinium imides with olefins, maleimides, and benzynes for the synthesis of fused N,N′-heterocycles(2020)

A computational study of the addition of ReO3L (L = Cl−, CH3, OCH3 and Cp) to ethenone(2016)

DFT studies of the effect of sulfur impurities on the structural, electronic and magnetic properties of iron (100)(2023)

Enhancement of Syngas Production in Co-Pyro-Gasification of Biomass and Plastic Waste Materials: Computational Study(2022)

Collaboration Network

960a4463-5a9b-4896-a7d4-8e20f703edd9

Research Collaboration Map

Collaboration Frequency

Less

About This Profile

This profile is generated from publicly available publication metadata and is intended for research discovery purposes. Themes, summaries, and trajectories are inferred computationally and may not capture the full scope of the lecturer's work. For authoritative information, please refer to the official KNUST profile.