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Schedule for Poster Presentations: Monday - Friday (Day 01 - Day 05)
US-Africa Initiative Workshop June 14 - 18, 2021 •  https://usafricainitiative.org/JuneWorkshop2021/
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__ Jump down to Thursday posters | Jump down to Friday posters
__ Each poster presenter will give their poster during one day of the workshop. We have tried to assign days according to the scientific theme.
__ Posters are sorted by day of the week, then by the Presenter's Last Name.
__ On the day which you are presenting a poster: please look for the Breakout Room with your Last Name after the mid-session Break. (Each person has their own Breakout Room, unless requested previously by their group leaders.) If you cannot attend your scheduled day, please email usafricainitiative@gmail.com with a day of the week that will work better for you.
–– This list was last updated June 16, 2021 at 7:33pm. Uploaded files will linked below. If you have any questions, please email usafricainitiative@gmail.com -- Thanks!
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Day of the WeekScientific ThemeFirst NameLast NameAffiliationPoster titleID
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Day 01 - MondayEnergy & GeoGboyegaAdebayo - 1Department of Physics, Federal University of Agriculture, Abeokuta• Computational Discovery and Assessment of the Thermoelectric Properties of Half-Heusler CompoundsBamidele Ibrahim, Lidia C. Gomes, Winfred Mulwa, Jonah Nagura, Elif Ertekin, Gboyega A. Adebayo29
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Day 01 - MondayEnergy & GeoTimothy -- submitted fileAshaniFederal University of Agriculture AbeokutaPredicting the band structure, transport properties, fitness function and effective mass of PdTiSn half-Heusler semiconductor
Timothy M. Ashani, Rabiu S. Sunmonu, Johnson O. Akinlami, and Gboyega A. Adebayo		258
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Day 01 - MondayEnergy & GeoAbdulwaheedAuduKwara State UniversityAb initio studies of the structural and electronic properties of Zn1−xCrxTe204
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Day 01 - MondayEnergy & GeoReneCostaThe Nelson Mandela African Institution of Science and Technology (NM-AIST)• Video introduction (mp4)
• Designed Complexes Based on Betanidin and L0 Dyes for DSSCs: Thermodynamic and Optoelectronic Properties from DFT study • Rene Costa, Department of Materials and Energy Science and Engineering, NM-AIST, Open University of Tanzania		81
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Day 01 - MondayEnergy & GeoBrunoDandogbessiInstitut de Mathematiques et de Sciences PhysiquesEvaluating the Stability of Single-platinum Catalysts with High Chemical Activity212
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Day 01 - MondayEnergy & GeoElifErtekin - 1University of Illinois at Urbana-Champaign• Video introduction (mp4)
• Computational Discovery and Assessment of the Thermoelectric Properties of Half-Heusler CompoundsBamidele Ibrahim, Lidia C. Gomes, Winfred Mulwa, Jonah Nagura, Elif Ertekin, Gboyega A. Adebayo		46
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Day 01 - MondayEnergy & GeoCarolineKwawuKwame Nkrumah University of Science and Technology• Lignin valorization on Bimetallic surfaces of Cu: A DFT Studies73
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Day 01 - MondayEnergy & GeoTeshomeLelishoHawassa UniversityTheoretical study on the efficacy of DBN/LiBr system as a catalyst for fixation of CO2 with propylene oxide: Solvent effects on activation barriers256
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Day 01 - MondayEnergy & GeoChenxingLuoColumbia University cij: A Python code for quasiharmonic thermoelasticityChenxing Luo, Department of Applied Physics and Applied Mathematics, Columbia University, New York
https://drive.google.com/file/d/1TzgT6_H5DlufPjtPPa_yX4_EcvLIucms/view?usp=sharing 		49
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Day 01 - MondayBioMinette Iris MotingMadefoUniversity of Yaounde 1Polaron Transport in Biological Media238
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Day 01 - MondayEnergy & GeoGeorgeManyaliKaimosi Friends University CollegeGrowing a generation of computational Physics in Kenya
George S. Manyali, Kaimosi Friends University College, P.O Box 385, Kaimosi, Kenya, gmanyali@kafuco.ac.ke		226
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Day 01 - MondayEnergy & GeoWinfredMulwaEgerton UniversityThermoelectric properties of Materials263
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Day 01 - MondayEnergy & GeoJonahNaguraInternational Centre for Theoretical Physics(ICTP)• Video introduction (mp4)
• Thermoelectric properties of full-heusler Alloys: Effects of doping Bamidele Adetunji (Bells University, Abeokuta Nigeria), Lidia Gomes (University of Illinois at Urbana-Champaign), Jonah Nagura (International Centre for Theoretical Physics), Adebayo Gboyega (Federal University of Agriculture Abeokuta), Elif Ertekin (University of Illinois at Urbana-Champaign)		20
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Day 01 - MondayEnergy & GeoOluwakemiOdeyemiJoseph Ayo Babalola University, Ikeji Arakejis• Effect of Sr - Transition Metal Substitution on Electronic and Mechanical Properties of Mg2Si: First Principles CalculationsA. S. Olayinka , O. E. Odeyemi, T. C. Olayinka and O.M. Odeyemi. 1. Edo University, Uzairue, Edo State, Nigeria 2. University of Benin, Benin city, Nigeria. 3. Samuel Adegboyega University, Ogwa, Nigeria. 4. Joseph Ayo Babalola, Ikeji Arakeji, Nigeria88
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Day 01 - MondayEnergy & GeoYangSunColumbia University• Fe-rich FeO compounds under Earth's core pressure50
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Day 01 - MondayEnergy & GeoQiZhangColumbia University in the City of New York• https://drive.google.com/file/d/1qYaA6gy6Ix1VJ7_KhhGSMyUwvUmKy43z/view?usp=sharing
express: nonstop calculations with Quantum ESPRESSO felifQi Zhang (Department of Applied Physics and Applied Mathematics, Columbia University, New York, NY), Renata Wentzcovitch (Department of Applied Physics and Applied Mathematics, Columbia University, New York, NY; Department of Earth and Environmental Sciences, Columbia University, New York, NY; Lamont-Doherty Earth Observatory, Columbia University, Palisades, NY)

• Additional information:Here is our group webpage: http://mineralscloud.com/ Here is our GitHub organization: https://github.com/MineralsCloud		58
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Day 01 - MondayEnergy & GeoZhenZhangColumbia University• Thermal Conductivity of CaSiO3 Perovskite at Lower Mantle Conditions https://drive.google.com/file/d/14HYK9AwsKTLJWqcVHlykeOznCh7_utba/view?usp=sharing 63
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Day 02 - TuesdayFunctionalTewodros EyobAdaAddis Ababa UniversityThe effect of Non-centrosymmetricity on optical and electronic properties of cubic BaHfO3 perovskite structure257
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Day 02 - TuesdayFunctionalTsigieAdaneAddis Ababa UniversityJanus monolayer with WS2 heterostructure for photovoltaic device :first principal study259
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Day 02 - TuesdayFunctionalJaredAgoraKisii UniversityAb Initio Study of Pressure Induced Phase Transition, Structural and Electronic Structure Properties of Superconducting Perovskite Compound GdBa2Cu3O7-x230
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Day 02 - TuesdayFunctionalGeorgeAmoloThe Technical University of Kenya• Two-Dimensional graphene-HfS2 van der Waals heterostructure as electrode material for Alkali-ion batteries.Gladys W. King'ori,* ab Cecil N. M. Ouma, c Abhishek K. Mishra,George O. Amolo b and Nicholas W. Makau a. doi: 10.1039/d0ra04725b86
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Day 02 - TuesdayFunctionalNatei ErmiasBentiWolaita Sodo UniversityBoron and Pyridinic Nitrogen Doped Graphene as Potential Catalysts in Rechargeable Non-Aqueous Sodium-Air Batteries242
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Day 02 - TuesdayFunctionalGebremedhn G.HagossUniversity of GhanaElectronic Structure and Magnetism of the Three-layered Ruthenate Sr4Ru3O10.225
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Day 02 - TuesdayFunctionalJinwoongKimRutgers Univ• A proposal for determination of polarity orientation in polar metalsSobhit Singh, Jinwoong Kim, Karin M. Rabe, and David Vanderbilt Department of Physics & Astronomy, Rutgers University, Piscataway, NJ, USA21
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Day 02 - TuesdayFunctionalHarryLaBollitaArizona State University• Electronic structure of higher-order layered nickelates: La$_{n+1}$Ni$_{n}$O$_{2n+2}$ ($n = 4 - 6$)53
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Day 02 - TuesdayFunctionalCarolineMcKeonUC Berkeley• Video introduction (mp4)
• Research Overview (pdf)		36
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Day 02 - TuesdayFunctionalChristian AiméNjeumenUniversity of Yaounde 1 - Faculty of Science - Department of Physics• Computational studies of reactivity descriptors, electronic and nonlinear optical properties of multifunctionalized fullerene ylide with acetylsalicylic acidChristian Aimé NJEUMEN (University of Yaounde 1)69
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Day 02 - TuesdayFunctionalFalonne Bertholde SharoneNKOUMARIEN Ngouabi UniversityTHEORETICAL INSIGHTS INTO MAGNETIZATION IN GRAPHENE CONTAINING SINGLE AND INTERACTING NANOPOROUS DEFECTS.221
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Day 02 - TuesdayFunctionalOlusanmiOdeyemiUniversity of BeninEffect of Sr - Transition Metal Substitution on Electronic and Mechanical Properties of Mg2Si: A First Principles Calculations
1Olayinka A.S., 2Odeyemi O. E., 3Olayinka T.C. and 4Odeyemi O.M.		246
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Day 02 - TuesdayFunctionalFolorunsoOgundareUniversity of IbadanElectronic structure of Mg, Ti and (Mg,Ti)-co doped LiF223
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Day 02 - TuesdayFunctionalOlugbengaOSHAKUADEUniversity of Ibadan, Ibadan, Nigeria.• Video introduction (YouTube)
• On the Determination of the Quantum Capacitance of Metal-Doped GrapheneO. M. Oshakuade - Department of Physics, University of Ibadan, Ibadan, Nigeria		74
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Day 02 - TuesdayFunctionalElizabethPeterson [invited_talk]UC Berkeley / Lawrence Berkeley National Laboratory• Video introduction (mp4)Additional information: https://commons.lbl.gov/display/neatongroup/Home39
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Day 02 - TuesdayFunctionalYuanPing [invited_talk]University of California Santa Cruz• Exciton and Spin Dynamics in Two-Dimensional Materials for Quantum InformationYuan Ping, University of California, Santa Cruz, CA57
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Day 02 - TuesdayFunctionalAmisiSafari [invited_talk]Institut Supérieur Pédagogique de Bukavu (ISP/Bukavu)• Ab initio investigation in PbZrO3 antiferroelectric : Structural and vibrational properties (pdf)Laboratoire de Physique des Solides et des Interfaces, Institut Supérieur Pédagogique de Bukavu, Democratic Republic of the Congo.65
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Day 02 - Tuesday2DPratikSahu + SatpathyUniversity of Missouri, Columbia• Effect of strain on the orbital and spin Hall conductivity in the 2D transition metal dichalcogenidesPratik Sahi and S. Satpathy, Department of Physics, University of Missouri, Columbia, MO, USA19
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Day 02 - Tuesday2DSashiSatpathy [combined]University of Missouri• Effect of strain on the orbital and spin Hall conductivity in the 2D transition metal dichalcogenidesAdditonal information: Some recent papers: 1. S. Bhowal and S. Satpathy, Intrinsic Orbital Moment and Prediction of a Large Orbital Hall Effect in the 2D Transition Metal Dichalcogenides, Phys. Rev. B 101, 121112 (R) (2020) 2. S. Bhowal and S. Satpathy, Orbital gyrotropic magneto-electric effect and its strain engineering in monolayer NbX2, Phys. Rev. B 102, 201403 (R) (2020) 3. P. Sahu, S. Bhowal, and S. Satpathy, Effect of Inversion Symmetry Breaking on the Orbital Hall effect: A Model Study, Phys. Rev. B 103, 085113 (2021)18
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Day 02 - TuesdayFunctionalJamesSifunaThe Catholic University of Eastern Africa• Video introduction (mp4)
VIDEO POSTER: https://drive.google.com/file/d/1Qj3HN0U5R53IEYxC7RhEA8COfQxOcUP1/view?usp=sharing
• Quasi-two-dimensional electron and hole gases at the head-to-head and tail-to-tail 1800 domain walls in ferroelectric thin films (pdf)James Sifuna, The Catholic University of Eastern Africa.
• Additional information: First-principles study of two-dimensional electron and hole gases at the head-to-head and tail-to-tail 180◦ domain walls in PbTiO3 ferroelectric thin films. James Sifuna, 1,2,3,* Pablo García-Fernández,1 George S. Manyali, 4 George Amolo , 3 and Javier Junquera 1. DOI: 10.1103/PhysRevB.101.174114		84
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Day 02 - TuesdayFunctionalAnneThirikaEgerton Universitymagnetic properties of FeMnPSe208
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Day 02 - TuesdayFunctionalJules MuyaTshishimbiUniversity of KinshasaStructure, stability and bonding of the leapfrog B240, ±1, ±2 (.doc) Jules Tshishimbi Muya 1, 2, 3, Bienfait Kabuyaya Isamura 1, 2, Issofa Patouossa 4, 2, Minh Tho Nguyen 5, 6 and Arnout Ceulemans 5

Additional information: Abstract: Structure, stability and bonding of the leapfrog B240, ±1, ±2 (.doc)		232
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Day 02 - TuesdayFunctionalDavidVanderbilt [combined]Rutgers University• Video introduction (mp4) • Title TBA
• Additional information:http://www.physics.rutgers.edu/~dhv		4
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Day 02 - TuesdayFunctionalRidwan Agbaoye [invited_talk]Absorption spectra and band correction of Co3O4 https://drive.google.com/file/d/1N5AZezmF-KjMkgGLi6O8go9ozXvRXAOc/view?usp=sharing
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Day 03 - WednesdayOmololuAkin-Ojo [invited]EAIFR
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Day 03 - WednesdayMany bodyAliBenaliFaculty of Sciences of Tunis, University Tunis El Manar• Density Matrix Renormalization Group Simulations of Alternating Spin Ladders (pdf)Kaouther Essalah, Ali Benali, Anas Abdelwahab, Eric Jeckelmann and Richard Scalettar10
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Day 03 - WednesdayData/ML & Many body & methodsLucaBonaldoCentral Michigan University• Solving ambiguities between theoretical data and experimental measurements: the case of the effective mass
https://drive.google.com/file/d/1JM8Am3nJo4ZaEO4RceQR915kdpfZ0RUB/view?usp=sharing
Luca Bonaldo 1, Terry Ethan Stearns 1, Ilaria Siloi 2, Nicholas Mecholsky 3, Marco Fornari 4. 1 Department of Physics, Central Michigan University, Mt. Pleasant, Michigan 48858, USA; 2 Department of Physics and Astronomy, University of Southern California, Los Angeles, CA 90089, USA; 3 Department of Physics and Vitreous State Laboratory, Catholic University of America, Washington, DC 20064, USA; 4 Department of Physics and Science of Advanced Materials Program, Central Michigan University, Mt. Pleasant, MI 48859, USA		51
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Day 03 - WednesdayData/ML & Many body & methodsVirginiaCarnevaliCentral Michigan University• Quantum computation to generate of structural models in materials scienceVirginia Carnevali 1, Ilaria Siloi 2, Rosa Di Felice 2, Marco Fornari 1 . 1 Department of Physics, Central Michigan University, Mt. Pleasant, MI, United States; 2 Department of Physics and Astronomy, University of Southern California, Los Angeles, CA, United States45
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Day 03 - WednesdayMany bodyMesfin DiroChakaApplication of DFT-based machine learning for high performance rechargeable flow batteries.:
https://drive.google.com/file/d/1oziNgiQRqy2mU2zGzq5Q358tHc2_U9Hr/view?usp=sharing 		237
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Day 03 - WednesdayMany bodyKaoutherEssalahFaculty of Sciences of Tunis, University Tunis El Manar• Magnetic properties of alternating Hubbard ladders71
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Day 03 - WednesdayData/ML & Many body & methodsMarcoFornariDepartment of Physics, Central Michigan University• Video introduction (mp4) • Additional information: http://people.cst.cmich.edu/forna1m/index.html37
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Day 03 - WednesdayData/ML & Many body & methodsAlexandruGeorgescu [invited]• Video Introduction on Youtube: https://www.youtube.com/watch?v=OE-kAUXarA8
• New Developments in the Study of Metal-Insulator Transition Compounds: Machine Learning, Energy Landscapes and Length ScalesAlexandru B. Georgescu, Northwestern University, Department of Materials Science and Engineering, Evanston, IL

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Day 03 - WednesdayData/ML & Many body & methodsGamachisGurmesaAddis Ababa University• Video introduction (m4v)
• Rational design of biaxial tensile strain for boosting electronic and ionic conductivity in Na2MnSiO4 for Na-ion batteries		Computational Investigation of Efficient and Low-cost energy Conversion and Storage Materials79
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Day 03 - WednesdayData/ML & Many body & methodsRichardHennig [invited]University of Florida• Ultra-fast and interpretable machine-learning of the potential energy landscape of materials
Stephen R. Xie [1], Matthias Rupp [2], and Richard G. Hennig [1]; [1] University of Florida, Gainesville, Florida, USA; [2] University of Konstanz, Germany		22
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Day 03 - WednesdayMatt Horton [keynote]
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Day 03 - WednesdayData/ML & Many body & methodsAnoojaJayarajUniversity of North Texas• Computational Material Science Discovery and Characterization • Anooja Jayaraj, PhD student, University of North Texas32
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Day 03 - WednesdayQMCKisungKangUniversity of Illinois at Urbana-Champaign• Video introduction
• Ab initio study of Heat Capacities and Energy Dispersions in antiferromagnetic L10-type MnPtKisung Kang1, David G. Cahill1,2, and André Schleife1,2,3 1. Department of Material Science and Engineering, 2. Frederick Seitz Materials Research Laboratory, 3. National Center for Supercomputing Applications, University of Illinois at Urbana-Champaign, Urbana, Illinois 61801, USA		60
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Day 03 - WednesdayQMCWilly BellardKiraInstitut de Mathématiques et de Sciences PhysiquesMean-field theory study and Monte Carlo simulations of kinetic spin- 3/2 Blume-Emery-Griffiths model in an oscillating magnetic field.262
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Day 03 - WednesdayData/ML & Many body & methodsAditiKrishnapriyan [invited]Lawrence Berkeley National Laboratory/UC Berkeley• Machine learning with persistent homology and chemical word embeddings improves prediction accuracy and interpretability in metal-organic frameworks23
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Day 03 - WednesdayMany bodyLaura TaguefouetMakemjioUniversity of DschangPoster Title: Thermal properties of magnetopolaron on the asymmetric Gaussian potential quantum dot.233
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Day 03 - WednesdayMany bodyPhillipNyawereKabarak UniversityDefects Calculation Using Quantum Espresso248
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Day 03 - WednesdayMany bodyToussaint D.Oke Institut de Mathematiques et de Sciences PhysiquesDynamical Properties of Spin-Crossover Solids Within the Kinetic Spin-1 BEG Model in the Presence of a Time-Dependent Magnetic Field244
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Day 03 - WednesdayQMCBrendaRubensteinBrown University• Correlation in 2D Materials: Magnetism, Proximity Effects, and Reactivity Through the Lens of Quantum Monte CarloBrenda Rubenstein, Daniel Staros, Gopal Iyer, and Leonard Sprague, Brown University Department of Chemistry14
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Day 03 - WednesdayMany bodyRichardScalettarUniversity of California, Davis• Impact of Quenched Disorder on the Holstein Model (pdf)Bo Xiao, Natanael Costa, Ehsan Khatami, George Batrouni, Richard Scalettar

• Quantum Monte Carlo Simulations of Interacting Electron Phonon SystemsRichard Scalettar, Department of Physics and Astronomy, University of California Davis		5
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Day 03 - WednesdayQMCLucasWagnerUniversity of Illinois at Urbana-Champaign• Video introduction (mp4)
• Excited states and effective models from first principles quantum Monte Carlo calculations		7
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Day 03 - WednesdayData/ML & Many body & methodsLaurenWaltersNorthwestern Univ• Search for a new metal-insulator transition material, molybdenum oxynitrideMaterials Science and Engineering Department at Northwestern University28
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Day 04 - ThursdaySurf/Mol & MagnetismMesfin Asfaw -- submitted a fileAfrassaAdama Science and Technology UniversityThe study on the effect of Mn substitution in NaFeAs
Azeb Shewaferaw, Mesfin Asfaw Adama Science and Technology University, Adama, Ethiopia		236
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Day 04 - ThursdaySurf/Mol & MagnetismTunnaBaruahUniversity of Texas at El Paso• Self-interaction correction for improved description of molecular properties. (pdf)Yoh Yamamoto, R. Zope, T. Baruah, Department of Physics, University of Texas at El Paso30
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Day 04 - ThursdaySurf/Mol & MagnetismMireille KabuyiBilonda [invited]University of Kinshasacomputational study of mbandakamine molecule https://drive.google.com/file/d/1Ump4I3w_rKsdtBMfOCK_KWHUh5IGNmpF/view?usp=sharing239
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Day 04 - ThursdaySurf/Mol & MagnetismKarmaDema [combined Pederson]University of Texas at El Paso• Molecular Magnetism and Quantum Theory (pdf)Poster presented by Zahra Hooshmand Gharehbagh, Karma Dema, Alexander I Johnson41
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Day 04 - ThursdaySurf/Mol & MagnetismClaudelle Sybilline AnensongDjadockUniversity of DschangExperimental synthesis, Theoretical approach using DFT method of transition metal complex (Co, Cu) involved Schiff base ligands215
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Day 04 - ThursdaySurf/Mol & MagnetismJean BaptisteFankamUniversity of Yaounde 1Theoretical investigation of the molecular structure, vibrational spectra, thermodynamic and nonlinear optical properties of 4, 5‐dibromo‐2, 7dinitro‐ fluorescein 231
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Day 04 - ThursdayData/ML & Many body & methodsGamachisGurmesa [invited]Addis Ababa University• Video introduction (m4v)
• Rational design of biaxial tensile strain for boosting electronic and ionic conductivity in Na2MnSiO4 for Na-ion batteries
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Day 04 - ThursdayEnergy & GeoAsnake SaheleHaileAddis Ababa UniversityPyridinic Type N-doped Graphene on Cobalt Substrate as Efficient Electrocatalyst for Oxygen Reduction Reaction in Acidic Solution in Fuel Cell
https://drive.google.com/file/d/121CZXkhOb5misnXWaJJsqykeaGtYwJNh/view?usp=sharing		209
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Day 04 - ThursdaySurf/Mol & MagnetismZahraHooshmand [combined Pederson]University of Texas at El Paso• Molecular Magnetism and Quantum Theory (pdf)Poster presented by Zahra Hooshmand Gharehbagh, Karma Dema, Alexander I Johnson42
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Day 04 - ThursdaySurf/Mol & MagnetismSospeterIsambulaArusha Technical College• Quantum Chemical Study of Structure, Vibrational Spectra and Thermodynamic Properties of Molecular and Ionic Clusters Existing in Vapours over Strontium DichlorideSospeter Isambula, Assistant Lecturer Arusha Technical College80
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Day 04 - ThursdaySurf/Mol & MagnetismAlexanderJohnson [combined Pederson]University of Texas at El Paso• Molecular Magnetism and Quantum Theory (pdf)Poster presented by Zahra Hooshmand Gharehbagh, Karma Dema, Alexander I Johnson44
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Day 04 - ThursdaySurf/Mol & MagnetismMagnoungouJulfrige Habib JosuéMarien Ngouabi, Congo BrazzavilleEffect of the oxygen adsorption on magnetic structure of MnPd bilayer grown on Fe/MgO(001) substrate. Ab initio study. (pdf)

Video Introduction: https://drive.google.com/file/d/1QtHiJ9jjUKE5ofawYi07UH8gxhVmTU4H/view?usp=sharing		3
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Day 04 - ThursdaySurf/Mol & MagnetismRichard Arnaud YossaKamsiUniversity of Yaoundé 1Computational study of reactivity and solubility of Rubescin D and E molecules in gas phase and in solvent media using Hartree-Fock and DFT methods.251
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Day 04 - ThursdaySurf/Mol & MagnetismAmos SospeterKiyumbiUniversity of KwaZulu NatalPlasmonic Resonators in Gold Crystalline Particles: Fabrication and Optical Properties207
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Day 04 - ThursdaySurf/Mol & MagnetismStève-JonathanKoyambo-KonzapaUniversité de BanguiMolecular structure, vibrational spectroscopic, NLO and anticancer activities of indole-3-pyruvic acid: combined DFT and molecular docking studies255
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Day 04 - ThursdaySurf/Mol & MagnetismAlhadjiMalloumUniversity of MarouaTitle: Solvation Energies of the Proton in Ammonia205
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Day 04 - ThursdaySurf/Mol & MagnetismEmeline SorelleMefouegangUniversity of Dschangsynthesis, structural characterization ,NBO and DFT analyses of cobalt(II)complexes based on schiff-base ligand219
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Day 04 - ThursdayBriceMalonda [keynote]
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Day 04 - ThursdaySteveNdéngue [invited]EAIFR
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Day 04 - ThursdaySurf/Mol & MagnetismMustapha LateefOlajuwonUniversity of IbadanElectronic and Magnetic Properties of Ga(Mn, X = O, H) N and their defects using ab-initio method241
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Day 04 - ThursdaySurf/Mol & MagnetismMarkPederson -- GroupUniversity of Texas at El Paso• Video introduction (mp4)
• Molecular Magnets: Discovery from and Challenges for Electronic Structure (short talk)
• Molecular Magnetism and Quantum Theory (pdf)Poster presented by Zahra Hooshmand Gharehbagh, Karma Dema, Alexander I Johnson		40
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Day 04 - ThursdaySurf/Mol & MagnetismLodvert TchibotaPoatyUniversité Denis Sassou-N'guessoCharacterization of peroxo reaction intermediates in the water oxidation process on hematite surfaces234
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Day 04 - ThursdaySurf/Mol & MagnetismXiupingTaoWinston-Salem State University• Video introduction (mp4)76
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Day 04 - ThursdaySurf/Mol & MagnetismBerthelot Said Duvalier RamlinaVamhindi [invited]University of MarouaTitle : Structure of Electronically Reduced Heteroleptic Four-Coordinate Zinc Complexes: DFT vs CASSCF Results.211
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Day 04 - ThursdaySurf/Mol & MagnetismRichard AranudYOSSA KAMSIUniversity of Yaounde 1• Electronic Structure, Spectroscopic (IR, Raman, UV-Vis, NMR), Optoelectronic, and NLO Properties Investigations of Rubescin E (C31H36O7) Molecule in Gas Phase and Chloroform Solution Using Ab Initio and DFT MethodsUniversity of Yaounde I, Faculty of Science, Department of Physics, Yaounde, Cameroon83
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Day 04 - ThursdayN/AAmyRecord Your Video Introduction
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Day 05 - FridayExcitedPaul OlufunsoAdebamboFederal University of Agriculture AbeokutaThe electronic effective fitness function and carrier effective mass are used to analyze the possibility of promising thermoelectric property in novel RhScTe half Heusler alloy.247