Evans Adei
92 Publications31 Research Themes24 Open Access
Research Overview & Focus
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.
Faculty Biography
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.
Key Research Themes (31)
Life Sciences
African Botany and Ecology Studies
Physical Sciences
Arsenic contamination and mitigation
Physical Sciences
Asymmetric Hydrogenation and Catalysis
Physical Sciences
Carbon dioxide utilization in catalysis
Physical Sciences
Catalysis and Hydrodesulfurization Studies
Physical Sciences
Catalysis and Oxidation Reactions
Physical Sciences
Catalysts for Methane Reforming
Physical Sciences
Catalytic Alkyne Reactions
Physical Sciences
Catalytic Processes in Materials Science
Physical Sciences
Chemical Reaction Mechanisms
Physical Sciences
Chemistry and Chemical Engineering
Physical Sciences
CO2 Reduction Techniques and Catalysts
Social Sciences
Consumer Packaging Perceptions and Trends
Physical Sciences
Corrosion Behavior and Inhibition
Physical Sciences
Cyclopropane Reaction Mechanisms
Physical Sciences
Electrocatalysts for Energy Conversion
Physical Sciences
Heavy Metal Exposure and Toxicity
Physical Sciences
Hydrogen Storage and Materials
Physical Sciences
Lignin and Wood Chemistry
Physical Sciences
Magnetic and transport properties of perovskites and related materials
Health Sciences
Metal complexes synthesis and properties
Physical Sciences
Metal-Catalyzed Oxygenation Mechanisms
Physical Sciences
Nanomaterials for catalytic reactions
Health Sciences
Occupational Health and Safety Research
Physical Sciences
Organic Chemistry Cycloaddition Reactions
Physical Sciences
Oxidative Organic Chemistry Reactions
Physical Sciences
Synthesis and Biological Evaluation
Physical Sciences
Synthesis and Catalytic Reactions
Physical Sciences
Synthetic Organic Chemistry Methods
Physical Sciences
Thermochemical Biomass Conversion Processes
Physical Sciences
Zeolite Catalysis and Synthesis
Publications (92)
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
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
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
Open AccessInvestigating 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
Chem4Energy: a consortium of the Royal Society Africa Capacity-Building Initiative
Open AccessA quantum mechanistic investigation into the unusual reactions of nitrilimine and nitrile oxide with 2,3,4,5-tetraphenylcyclopentadienone
Exploring the specific chemistries of the cycloaddition reactions of 5‐benzoyl‐3(2<i>H</i>)‐isothiazolone and stable nitrile oxides: Insights from Density Functional Theory analysis
A computational study into the mechanism and selectivities of the reaction of 1, 1-diaryl-2-isopropylidene-3-methylenecyclopropane (DIMCP) with C, N-diarylnitrone
Details of CO2 electrochemical reduction reaction (CO2ERR) on Mn–MoS2 monolayer: a DFT study
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
Open AccessCatalytic degradation and reforming pathways of guaiacol (lignin monomer) on Ru and Ni modified Cu (111)
Theoretical insight into the unexpected initial (3 + 2) cycloaddition reaction of mesitonitrile oxide with 1, 4-diazepine derivatives: A computational study
[3 + 2] Cycloaddition reaction of disubstituted-3-benzylidene succinimide with C, N-disubstituted nitrile imines for synthesizing spiro-heterocycles: A computational study
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
Open AccessExploring 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
Quantum Mechanical Elucidation on [3+2] cycloaddition reaction of aryl nitrile oxide with cyclopentenones
A quantum mechanistic insight into the chemo- and regio-selective [3 + 2]-cycloaddition reaction of aryl hetaryl thioketones with diazoalkanes and nitrile oxide derivatives
DFT studies of the effect of sulfur impurities on the structural, electronic and magnetic properties of iron (100)
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
Supported single-atom catalysts in carbon dioxide electrochemical activation and reduction
The catalytic hydrogenolysis of compounds derived from guaiacol on the Cu (111) surface: mechanisms from DFT studies
Open AccessInvestigating 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
Open AccessContributors
A DFT study of the oxygen reduction reaction mechanism on be doped graphene
A DFT Mechanistic Study on Base-Catalyzed Cleavage of the β-O-4 Ether Linkage in Lignin: Implications for Selective Lignin Depolymerization
Open AccessEnhancement of Syngas Production in Co-Pyro-Gasification of Biomass and Plastic Waste Materials: Computational Study
Open AccessTheoretical investigation of the regio-, enantio-, and stereo-selectivities of the (3 + 2) cycloaddition reactions of N-vinylindoles with nitrones and nitrile oxides
Does the reaction of nitrone derivatives with allenoates proceed by an initial (3 + 2) cycloaddition or O-Nucleophilic addition? A quantum chemical investigation
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
A DFT study of the double (3 + 2) cycloaddition of nitrile oxides and allenoates for the formation of spirobiisoxazolines
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
Investigating the site-, regio-, and stereo-selectivities of the reactions between organic azide and 7-heteronorbornadiene: a DFT mechanistic study
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
Regio‐, stereo‐, and site‐selectivities of 1,3‐dipolar Cycloaddition reaction of benzonitrile oxide with unsymmetrically substituted norbornenes and norbornadienes: A computational study
Mechanism of Guaiacol Hydrodeoxygenation on Cu (111): Insights from Density Functional Theory Studies
Open AccessQuantum 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
Open AccessA DFT mechanistic study on oxidative dehydrogenative Diels–Alder reaction of alkylbenzenes
H-FER-Catalyzed Conversion of Methanol to Ethanol and Dimethyl Ether: a First-Principles DFT Study
Open AccessComputational exploration of the 1,3‐dipolar cycloaddition reaction of 7‐isopropylidenebenzonorbornadiene with nitrile oxide and cyclic nitrone derivatives
Influence of Topology and Brønsted Acid Site Presence on Methanol Diffusion in Zeolites Beta and MFI
Open AccessThe 1,3-dipolar cycloaddition of adamantine-derived nitrones with maleimides: A computational study
Computational study on the mechanism of the reaction of benzenesulfonyl azides with oxabicyclic alkenes
Regio‐, enantio‐, peri‐, and stereo‐selectivities of the reactions of five‐membered cyclodiene derivatives with itaconic anhydride toward the formation of norbornene lactones
(3 + 2) cycloaddition reaction of 7-isopropylidenebenzonorbornadiene and diazomethane derivatives: A theoretical study
1,3-Dipolar cycloaddition reaction of indoles with tosyl azide, subsequent dehydroaromatization and ring-opening cascade: a computational study
A DFT mechanistic study on [4 + 3] cycloaddition reactions of oxyallyl cations and five-membered cyclopentadiene derivatives
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
Permanganyl chloride-mediated oxidation of tetramethylethylene: A density functional theory study
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
Mechanistic study of the tandem intramolecular (4 + 2)/intermolecular (3 + 2) cycloaddition reactions for the formation of polyaza‐ and polyisoxazolidine‐steroids
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
A DFT investigation of the mechanisms of CO2 and CO methanation on Fe (111)
Open AccessSite-, 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
The mechanisms of gallium-catalysed skeletal rearrangement of 1,6-enynes – Insights from quantum mechanical computations
Mechanistic studies on tandem cascade [4 + 2]/ [3 + 2] cycloaddition of 1,3,4-oxadiazoles with olefins
1, 3-Dipolar cycloaddition reactions of selected 1,3-dipoles with 7-isopropylidenenorbornadiene and follow-up thermolytic cleavage: A computational study
Quantum chemical studies on the mechanistic aspects of tandem sequential cycloaddition reactions of cyclooctatetraene with ester and nitrones
DFT mechanistic study on tandem sequential [4 + 2]/[3 + 2] addition reaction of cyclooctatetraene with functionalized acetylenes and nitrile imines
Computational studies on [4 + 2] / [3 + 2] tandem sequential cycloaddition reactions of functionalized acetylenes with cyclopentadiene and diazoalkane for the formation of norbornene pyrazolines
Hydrazine adsorption on perfect and defective fcc nickel (100), (110) and (111) surfaces: A dispersion corrected DFT-D2 study
Open AccessA 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
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
Trapping of 1,2-cyclohexadiene: A DFT mechanistic study on the reaction of 1,2-cyclohexadiene with olefins and nitrones
Computational study on the mechanism of transition metal-catalyzed formation of highly substituted furo [3,4-d] [1,2] oxazines
<i>Ab initio</i>investigation of O<sub>2</sub>adsorption on Ca-doped LaMnO<sub>3</sub>cathodes in solid oxide fuel cells
Density functional theory studies on the generation of trimethylenemethanes from the ring opening of dialkoxymethylenecyclopropanes and methylenecyclopropanethioacetals and follow-up reactions
CO<sub>2</sub> activation and dissociation on the low miller index surfaces of pure and Ni-coated iron metal: a DFT study
Open Access(bcc)鉄の低Miller指数の構造的および電子的性質に及ぼすニッケル単分子層沈着の影響:DFT研究【Powered by NICT】
2017
A DFT+U investigation of hydrogen adsorption on the LaFeO<sub>3</sub>(010) surface
Open AccessEffect of nickel monolayer deposition on the structural and electronic properties of the low miller indices of (bcc) iron: A DFT study
1,3-Dipolar [3 + 2] cycloaddition reactions of N,C,C-trisubstituted nitrones with ring-acceptor methylenecyclopropanes: a computational study
Open AccessMechanistic studies on Diels-Alder [4 + 2] cycloaddition reactions of α,β-substituted cyclobutenones: Role of substituents in regio- and stereoselectivity
A quantum chemical study of the mechanisms of olefin addition to group 9 transition metal dioxo compounds
Open AccessA computational study of the addition of ReO3L (L = Cl−, CH3, OCH3 and Cp) to ethenone
Open AccessQuantum chemical study of the mechanisms of oxidation of ethylene by Molybdyl and Tungstyl Chloride
Exploring the peri-, chemo-, and regioselectivity of addition of technetium metal oxides of the type TcO<sub>3</sub>L (L = Cl<sup>–</sup>, O<sup>–</sup>, OCH<sub>3</sub>, CH<sub>3</sub>) to substituted ketenes: a DFT computational study
[3 + 2] versus [2 + 2] Addition: A Density Functional Theory Study on the Mechanistic Aspects of Transition Metal-Assisted Formation of 1,2-Dinitrosoalkanes
Open AccessA density functional theory study of arsenic immobilization by the Al(<scp>iii</scp>)-modified zeolite clinoptilolite
Open AccessExploring the peri-, chemo-, and regio-selectivity of addition of manganese metal oxides MnO3L (L = Cl−, O−, OCH3, CH3) to substituted ketenes: A computational study
A density functional theory study of the mechanisms of addition of transition metal oxides <font>ReO</font><sub>3</sub><font>L</font>(<font>L</font> = <font>Cl</font><sup>-</sup>, <font>O</font><sup>-</sup>, <font>OCH</font><sub>3</sub>, <font>CH</font><sub>3</sub>) to substituted ketenes
Computational Studies of the Reactivity, Regio-Selectivity and Stereo-Selectivity of Pericyclic Diels-Alder Reactions of Substituted
2014Organic Chemistry Cycloaddition Reactions
A density functional theory study of the mechanisms of oxidation of ethylene by technetium oxo complexes
A density functional theory study of the mechanisms of oxidation of ethylene by rhenium oxide complexes
A theoretical study of the mechanisms of oxidation of ethylene by manganese oxo complexes
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
Open AccessPerceptions of the use of indigenous leaves as packaging materials in the ready-to-eat cornmeals
Open Access[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
Assessment of perception and knowledge of occupational chemical hazards, in the Kumasi metropolitan spray painting industry, Ghana
Open AccessComputational studies of the mechanistic aspects of olefin metathesis reactions involving metal oxo-alkylidene complexes
Density functional theory studies of the mechanistic aspects of olefin metathesis reactions
Density Functional Theory Study of the Mechanisms of Oxidation of Ethylene by Chromyl Chloride
Toxic (Pb, Cd, Hg) and essential (Fe, Cu, Zn, Mn) metal content of liver tissue of some domestic and bush animals in Ghana
Academic Metrics
DepartmentDepartment of Chemistry
Total Publications92
Research Themes31
Open Access Papers24
Department of Chemistry
Kwame Nkrumah University of Science and Technology