2021 Workshop for the US-Africa Initiative in Electronic Structure

Exported list of participants, sorted by last name

Back to Workshop usafricainitiative.org/JuneWorkshop2021/

Updated June 15, 2021; 10:22pm

n	First Name	Last name	Institution	Submitted Title
77	Sara	Abass	University of Khartoum	Video introduction (m4v) Structural and Electronic Properties of H₂Ti₃O₇ and Na₂Ti₃O₇ (pdf)
257	Tewodros Eyob	Ada	Addis Ababa University	The effect of Non-centrosymmetricity on optical and electronic properties of cubic BaHfO3 perovskite structure
259	Tsigie	Adane	Addis Ababa University	Janus monolayer with WS2 heterostructure for photovoltaic device :first principal study
247	Paul Olufunso	Adebambo	Federal University of Agriculture Abeokuta	The electronic effective fitness function and carrier effective mass are used to analyze the possibility of promising thermoelectric property in novel RhScTe half Heusler alloy.
29	Gboyega	Adebayo	Department of Physics, Federal University of Agriculture, Abeokuta	Computational Discovery and Assessment of the Thermoelectric Properties of Half-Heusler Compounds Bamidele Ibrahim, Lidia C. Gomes, Winfred Mulwa, Jonah Nagura, Elif Ertekin, Gboyega A. Adebayo
24	Bamidele	ADETUNJI	Bells University of Technology, Ota, Ogun State, Nigeria	Computational Discovery and Assessment of the Thermoelectric Properties of Half-Heusler Compounds Bamidele Ibrahim, Lidia C. Gomes, Winfred Mulwa, Jonah Nagura, Elif Ertekin, Gboyega A. Adebayo
16	Amir	Afshar	Brown University
236	Mesfin Asfaw	Afrassa	Adama Science and Technology University	The study on the effect of Mn substitution in NaFeAs Azeb Shewaferaw, Mesfin Asfaw Adama Science and Technology University, Adama, Ethiopia
96	Babafemi	Agboola	Federal University of Technology Akure	Video Introduction (mp4) Numerical Investigation of Sr2PdSe for Possible Use as a Thermoelectric Material Akinpelu S. Babatunde, Adewumi I. Popoola and Agboola B. Samuel, Department of Physics, Federal University of Technology
252	Ridwan	Agbaoye	Federal College of Dental Technology and Therapy Enugu	Absorption spectra and band correction of Co3O4
230	Jared	Agora	Kisii University	Ab Initio Study of Pressure Induced Phase Transition, Structural and Electronic Structure Properties of Superconducting Perovskite Compound GdBa2Cu3O7-x
97	Omololu	Akin-Ojo	ICTP East Africa Institute for Fundamental Research	Machine Learning the Critical Temperatures of Metals Firas SHUAIB and Omololu AKIN-OJO
91	Shittu Babatunde	Akinpelu	Federal University of Technology, Akure
235	Lynet	Allan	University of Nairobi	Video introduction Poster: Ab-initio study of effects of doping on titanium oxides
86	George	Amolo	The 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/d0ra04725b
54	Xavier	Andrade	Lawrence Livermore National Laboratory	INQ: a state-of-the-art implementation of (time-dependent) density functional theory Xavier Andrade, Tadashi Ogitsu, and Alfredo Correa
243	Noeliarinala Felana	Andriambelaza	University of Pretoria
258	Timothy	Ashani	Federal University of Agriculture Abeokuta	Predicting 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
	Frew Gashaw	Asefa	Addis Ababa University
66	Georgies Alene	Asres	Addis Ababa Institute of Technology (Addis Ababa University)	Video introduction (mp4) Promising photocatalytic and photovoltaic performance and electronic properties of van der Waals Heterostructure of ZnO-MoWSSe Georgies Alene Asres (Center for Materials Engineering, Addis Ababa Institute of Technology), Tekalign T. Debela (Department of Nano and Advanced Materials, College of Engineering, Jeonju University), Elizabeth Peterson (Department of Physics, UC Berkeley), Girma Mekonnen (Center for Materials Engineering, Addis Ababa Institute of Technology)
204	Abdulwaheed	Audu	Kwara State University	Ab initio studies of the structural and electronic properties of Zn1−xCrxTe
30	Tunna	Baruah	University 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 Paso
240	Mohamed	Bayawa	University of Yaounde 1	Calculation of Exciton Energies and Lifetimes for Solar Cell Modeling using the Density Functional Theory (DFT) and the Bethe-Salpeter Equation (BSE).
10	Ali	Benali	Faculty 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 Scalettar
242	Natei Ermias	Benti	Wolaita Sodo University	Boron and Pyridinic Nitrogen Doped Graphene as Potential Catalysts in Rechargeable Non-Aqueous Sodium-Air Batteries
239	Mireille Kabuyi	Bilonda	University of Kinshasa	A computational study of mbandakamine A - a dimeric naphtylisoqinoline alkaloid with antimalarial activity (abstract, pdf)
51	Luca	Bonaldo	Central Michigan University	Solving ambiguities between theoretical data and experimental measurements: the case of the effective mass 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
48	Véronique	Brousseau-Couture	Université de Montréal
45	Virginia	Carnevali	Central Michigan University	Quantum computation to generate of structural models in materials science Virginia 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 States
38	Lidia	Carvalho Gomes	University of Illinois at Urbana Champaign	Video introduction (mp4) Computational Discovery and Assessment of the Thermoelectric Properties of Half-Heusler Compounds Bamidele Ibrahim, Lidia C. Gomes, Winfred Mulwa, Jonah Nagura, Elif Ertekin, Gboyega A. Adebayo
237	Mesfin Diro	Chaka	Addis Ababa University	Application of DFT-based machine learning for high performance rechargeable flow batteries (.key)
81	Rene	Costa	The 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
25	Michel	Côté	Université de Montréal	Video introduction (mp4) Zero-point phonon renormalization of the band gap of materials
212	Bruno	Dandogbessi	Institut de Mathematiques et de Sciences Physiques	Evaluating the Stability of Single-platinum Catalysts with High Chemical Activity
41	Karma	Dema	University of Texas at El Paso	Molecular Magnetism and Quantum Theory (pdf) Poster presented by Zahra Hooshmand Gharehbagh, Karma Dema, Alexander I Johnson
56	Robert	DiStasio	Cornell University	Enabling Linear Scaling Exact Exchange for Heterogeneous Systems Robert A. DiStasio Jr., Department of Chemistry and Chemical Biology, Cornell University, Ithaca, NY
215	Claudelle Sybilline Anensong	Djadock	University of Dschang	Experimental synthesis, Theoretical approach using DFT method of transition metal complex (Co, Cu) involved Schiff base ligands
61	Dick Harmann	DOUMA	Université Marien Ngouabi	Experimental versus ab initio x-ray absorption of iron-doped zirconia: Trends in O K -edge spectra as a function of iron doping Dick Hartmann DOUMA
9	Matthew	Enjalran	Southern Connecticut State University
46	Elif	Ertekin	University of Illinois at Urbana-Champaign	Video introduction (mp4) Computational Discovery and Assessment of the Thermoelectric Properties of Half-Heusler Compounds Bamidele Ibrahim, Lidia C. Gomes, Winfred Mulwa, Jonah Nagura, Elif Ertekin, Gboyega A. Adebayo
71	Kaouther	Essalah	Faculty of Sciences of Tunis, University Tunis El Manar	Magnetic properties of alternating Hubbard ladders
231	Jean Baptiste	Fankam	University of Yaounde 1	Theoretical investigation of the molecular structure, vibrational spectra, thermodynamic and nonlinear optical properties of 4, 5‐dibromo‐2, 7dinitro‐ fluorescein (pdf)
37	Marco	Fornari	Department of Physics, Central Michigan University	Video introduction (mp4) Additional information: http://people.cst.cmich.edu/forna1m/index.html
34	Alexandru	Georgescu		Video introduction on YouTube "Machine Learning tools for Materials Discovery and Application to Metal-Insulator Transition Compounds" Preview Demo New Developments in the Study of Metal-Insulator Transition Compounds: Machine Learning, Energy Landscapes and Length Scales Alexandru B. Georgescu, Northwestern University, Department of Materials Science and Engineering, Evanston, IL
52	Olivier	Gingras	Université de Montréal
89	Sinéad	Griffin	Berkeley Lab
79	Gamachis	Gurmesa	Addis Ababa University	Video introduction (m4v) Computational Investigation of Efficient and Low-cost energy Conversion and Storage Materials (ppt)
225	Gebreyesus G.	Hagoss	University of Ghana	Electronic Structure and Magnetism of the Three-layered Ruthenate Sr4Ru3O10 Garu Gebreyesus, Prosper Ngabonziza, Jonah Nagura, Seriani Nicola, Omololu Akin-Ojo, Richard M. Martin
209	Asnake Sahele	Haile	Addis Ababa University	Pyridinic Type N-doped Graphene on Cobalt Substrate as Efficient Electrocatalyst for Oxygen Reduction Reaction in Acidic Solution in Fuel Cell (pdf)
22	Richard	Hennig	University of Florida	Talk: Ultra-fast and interpretable machine-learning of the potential energy landscape of materials (ppt) Stephen R. Xie [1], Matthias Rupp [2], and Richard G. Hennig [1]; [1] University of Florida, Gainesville, Florida, USA; [2] University of Konstanz, Germany Poster: Ultra-fast and interpretable machine-learning of the potential energy landscape of materials (pdf) Stephen R. Xie [1], Matthias Rupp [2], and Richard G. Hennig [1]; [1] University of Florida, Gainesville, Florida, USA; [2] University of Konstanz, Germany
42	Zahra	Hooshmand	University of Texas at El Paso	Molecular Magnetism and Quantum Theory (pdf) Poster presented by Zahra Hooshmand Gharehbagh, Karma Dema, Alexander I Johnson
102	Matthew	Horton	Lawrence Berkeley National Laboratory	The Materials Project: Data, Tools and Community for Materials Design (slides -docs) (slides - pdf)
80	Sospeter	Isambula	Arusha Technical College	Quantum Chemical Study of Structure, Vibrational Spectra and Thermodynamic Properties of Molecular and Ionic Clusters Existing in Vapours over Strontium Dichloride Sospeter Isambula, Assistant Lecturer Arusha Technical College
32	Anooja	Jayaraj	University of North Texas	Computational Material Science Discovery and Characterization Anooja Jayaraj, PhD student, University of North Texas
44	Alexander	Johnson	University of Texas at El Paso	Molecular Magnetism and Quantum Theory (pdf) Poster presented by Zahra Hooshmand Gharehbagh, Karma Dema, Alexander I Johnson
3	Magnoungou	Julfrige Habib Josué	Marien Ngouabi, Congo Brazzaville	Video introduction (mp4) Effect of the oxygen adsorption on magnetic structure of MnPd bilayer grown on Fe/MgO(001) substrate. Ab initio study. (pdf)
90	Affan	Kareem	Federal University of Technology Akure
60	Kisung	Kang	University of Illinois at Urbana-Champaign	Video introduction Ab initio study of Heat Capacities and Energy Dispersions in antiferromagnetic L10-type MnPt Kisung 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
8	Jesse	Kapeghian	Arizona State University
21	Jinwoong	Kim	Rutgers Univ	A proposal for determination of polarity orientation in polar metals Sobhit Singh, Jinwoong Kim, Karin M. Rabe, and David Vanderbilt Department of Physics & Astronomy, Rutgers University, Piscataway, NJ, USA
228	Gladys	King’ori	Technical University of Kenya
262	Willy Bellard	Kira	Institut de Mathématiques et de Sciences Physiques	Mean-field theory study and Monte Carlo simulations of kinetic spin- 3/2 Blume-Emery-Griffiths model in an oscillating magnetic field.
207	Amos Sospeter	Kiyumbi	University of KwaZulu Natal	Plasmonic Resonators in Gold Crystalline Particles: Fabrication and Optical Properties
12	Tim	Kowalczyk	Western Washington University	Video introduction Exploring photoactive organic materials chemistry with time-independent excited-state density functional tight binding simulations Deshaye, M. Y.; Szabo, R.; Le, K. N.; Kanlayakan, N.; Craig, W.; Kowalczyk, T. Dept. of Chemistry, Advanced Materials Science & Engineering Center, and Institute for Energy Studies, Western Washington University, Bellingham, WA, USA
255	Stève-Jonathan	Koyambo-Konzapa	Université de Bangui	Molecular structure, vibrational spectroscopic, NLO and anticancer activities of indole-3-pyruvic acid: combined DFT and molecular docking studies
23	Aditi	Krishnapriyan	Lawrence Berkeley National Laboratory/UC Berkeley	Machine learning with persistent homology and chemical word embeddings improves prediction accuracy and interpretability in metal-organic frameworks
73	Caroline	Kwawu	Kwame Nkrumah University of Science and Technology	Lignin valorization on Bimetallic surfaces of Cu: A DFT Studies
53	Harry	LaBollita	Arizona State University	Electronic structure of higher-order layered nickelates: La$_{n+1}$Ni$_{n}$O$_{2n+2}$ ($n = 4 - 6$)
43	Peter	Lasode	University of Texas at El Paso
256	Teshome	Lelisho	Hawassa University	Theoretical study on the efficacy of DBN/LiBr system as a catalyst for fixation of CO2 with propylene oxide: Solvent effects on activation barriers
49	Chenxing	Luo	Columbia University	cij: A Python code for quasiharmonic thermoelasticity Chenxing Luo, Department of Applied Physics and Applied Mathematics, Columbia University, New York
87	Bernard	M'Passi Mabiala
238	Minette Iris Moting	Madefo	University of Yaounde 1	Polaron Transport in Biological Media
17	Neepa	Maitra	Rutgers University at Newark	Video introduction (mp4) Dynamics of Correlated Electrons, Ions, and Photons: Density Functional and Exact Factorization Based Methods (pdf) Neepa Maitra, Department of Physics, Rutgers University at Newark, NJ, USA
233	Laura Taguefouet	Makemjio	University of Dschang	properties of magnetopolaron on the asymmetric Gaussian potential quantum dot
205	Alhadji	Malloum	University of Maroua	Solvation Energies of the Proton in Ammonia
47	Richard	Martin	Stanford University	Video introduction (mp4)
226	George	Manyali	Kaimosi Friends University College	Growing a generation of computational Physics in Kenya George S. Manyali, Kaimosi Friends University College, P.O Box 385, Kaimosi, Kenya, gmanyali@kafuco.ac.ke
36	Caroline	McKeon	UC Berkeley	Video introduction (mp4) Research Overview (pdf)
219	Emeline Sorelle	Mefouegang	University of Dschang	synthesis, structural characterization ,NBO and DFT analyses of cobalt(II)complexes based on schiff-base ligand
264	Yedilfana Setarge	Mekonnen	Addis Ababa University	Challenges and promises in next generation energy storage technologies: Rechargeable non-aqueous Metal-air batteries
261	Victor	Meng’wa	Alupe University College	Density Functional Theory Study of Water Photo-Oxidation at Copper Oxide Nanostructures on the Anatase (101) Surface
218	Elliot	Menkah	Kwame Nkrumah University of Science and Technology
85	Perpetua	Muchiri	Technical University of Kenya	Comprehensive study on the mechanical and structural properties of Niobium Carbide and Niobium Nitride P.W. Muchiri a,b, K.K. Korir c, G.O. Amolo a,b , N.W. Makau b
1	Vladimiro	Mujica	Arizona State University; School of Molecular Sciences	Spin-Polarized Electron Transfer Processes in Biological Systems
263	Winfred	Mulwa	Egerton University	Thermoelectric properties of Materials
20	Jonah	Nagura	International 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)
260	Ulrich Fresnel	Ndombo-Mberi-Moukila	MARIEN Ngouabi University
224	Gabin Dimitri	Ngantso	MARIEN Ngouabi University
64	Preslie Sala	NIANGA OBAMBI	Faculty of Sciences and Technologies
221	Falonne Bertholde Sharone	NKOU	MARIEN Ngouabi University	THEORETICAL INSIGHTS INTO MAGNETIZATION IN GRAPHENE CONTAINING SINGLE AND INTERACTING NANOPOROUS DEFECTS.
69	Christian Aimé	Njeumen	University of Yaounde 1 - Faculty of Science - Department of Physics	Video introduction (mp4) Computational studies of reactivity descriptors, electronic and nonlinear optical properties of multifunctionalized fullerene ylide with acetylsalicylic acid Christian Aimé NJEUMEN (University of Yaounde 1)
248	Phillip	Nyawere	Kabarak University	Defects Calculation Using Quantum Espresso
nn	Olusanmi	Odeyemi	University of Benin, Benin city, Nigeria	Effect of Sr - Transition Metal Substitution on Electronic and Mechanical Properties of Mg2Si: First Principles Calculations A. 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, Nigeria
88	Oluwakemi	Odeyemi	Joseph Ayo Babalola University, Ikeji Arakejis	Effect of Sr - Transition Metal Substitution on Electronic and Mechanical Properties of Mg2Si: First Principles Calculations A. 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, Nigeria
223	Folorunso	Ogundare	University of Ibadan	Electronic structure of Mg, Ti and (Mg,Ti)-co doped LiF
241	Mustapha Lateef	Olajuwon	University of Ibadan	Electronic and Magnetic Properties of Ga(Mn, X = O, H) N and their defects using ab-initio method
62	Emmanuel	Olawale	University of Ilorin, Nigeria
82	Akinola	Olayinka	Edo State University Uzairue
26	Tiffany	Olivera	Rutgers University-Newark
244	Toussaint D.	Oke	Institut de Mathematiques et de Sciences Physiques	Dynamical Properties of Spin-Crossover Solids Within the Kinetic Spin-1 BEG Model in the Presence of a Time-Dependent Magnetic Field
74	Olugbenga	OSHAKUADE	University of Ibadan, Ibadan, Nigeria.	Video introduction (YouTube) On the Determination of the Quantum Capacitance of Metal-Doped Graphene O. M. Oshakuade - Department of Physics, University of Ibadan, Ibadan, Nigeria
40	Mark	Pederson	University of Texas at El Paso	Video introduction (mp4) Short talk: Molecular Magnets: Discovery from and Challenges for Electronic Structure (pptx) Group Poster: Molecular Magnetism and Quantum Theory (pdf) Poster presented by Zahra Hooshmand Gharehbagh, Karma Dema, Alexander I Johnson
35	DAS	PEMMARAJU	SLAC National Accelerator Laboratory	Theoretical modeling of time-resolved X-ray spectroscopies within TIMES (pptx) C.D Pemmaraju, C. Jia, J.J Kas, F.D Vila, J. Vinson, B. Moritz, J.J Rehr, T.P Devereaux
39	Elizabeth	Peterson	UC Berkeley / Lawrence Berkeley National Laboratory	Talk: "First-principles study of exchange-induced valley splitting in transition metal dichalcogenide monolayers" Video introduction (mp4) Additional information: https://commons.lbl.gov/display/neatongroup/Home
59	Warren	Pickett	University of California Davis
57	Yuan	Ping	University of California Santa Cruz	Ab-initio Ultrafast Spin Dynamics in Solids Yuan Ping, University of California, Santa Cruz, CA
6	Yundi	Quan	UF
229	Holyness Beben Mabiala	Poaty	MARIEN Ngouabi University
234	Lodvert Tchibota	Poaty	Université Denis Sassou-N'guesso	Characterization of peroxo reaction intermediates in the water oxidation process on hematite surfaces
15	John	Rehr	University of Washington	Video introduction (mp4) "Theory and calculations of excited state electronic structure and x-ray spectra" J. J. Rehr, J. J. Kas, and F.D. Vila, University of Washington, Seattle, WA Additional information: http://faculty.washington.edu/jjr http://www.feff-project.org https://web.stanford.edu/group/times/
14	Brenda	Rubenstein	Brown University	Correlation in 2D Materials: Magnetism, Proximity Effects, and Reactivity Through the Lens of Quantum Monte Carlo Brenda Rubenstein, Daniel Staros, Gopal Iyer, and Leonard Sprague, Brown University Department of Chemistry
65	Amisi	Safari	Institut Supérieur Pédagogique de Bukavu (ISP/Bukavu)	Talk: " First-principles study of structural and vibrational properties of SrHfO₃ Compared to SrZrO₃" (mp4) Poster: 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.
19	Pratik	Sahu	University of Missouri, Columbia	Effect of strain on the orbital and spin Hall conductivity in the 2D transition metal dichalcogenides (.pdf) Pratik Sahi and S. Satpathy, Department of Physics, University of Missouri, Columbia, MO, USA
222	Felix	Saouma	Kaimosi Friends University College	First Principle study of the optoelectronic, thermal and mechanical properties of the quaternary diamond-like semiconductors Li2ZnSnX4 (X=S, Se, Te)
18	Sashi	Satpathy	University of Missouri	Effect of strain on the orbital and spin Hall conductivity in the 2D transition metal dichalcogenides Additonal 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)
5	Richard	Scalettar	University 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 Systems Richard Scalettar, Department of Physics and Astronomy, University of California Davis
2	Andre	Schleife	University of Illinois at Urbana-Champaign	Video introduction (mp4) Electron and ion dynamics in materials due to particle radiation and optical excitation (pdf) Alina Kononov and André Schleife, University of Illinois at Urbana-Champaign
84	James	Sifuna	The Catholic University of Eastern Africa	Video introduction (mp4) Poster Presentationm, Video version: Quasi-two-dimensional electron and hole gases at the head-to-head and tail-to-tail 1800 domain walls in ferroelectric thin films (mp4) Poster slide: 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
50	Yang	Sun	Columbia University	Fe-rich FeO compounds under Earth's core pressure
76	Xiuping	Tao	Winston-Salem State University	Video introduction (mp4)
208	Anne	Thirika	Egerton University	magnetic properties of FeMnPSe
27	Surya	Timilsina	University de Montreal
68	Edward	Tindibale	Egerton University- Kenya
33	Mehmet	Topsakal	Brookhaven National Laboratory	High-energy, high-resolution X-ray diffraction capabilities at 28ID-2 beamline of NSLS-II and how to access to them. Mehmet Topsakal, Nuclear Science and Technologies Department, Brookhaven National Laboratory, Upton, New York.
232	Jules Muya	Tshishimbi	University of Kinshasa	Structure, 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)
75	Peter	Ufondu	The University of Texas at El Paso
13	Prateek	Vaish	Brown University
211	Berthelot Said Duvalier Ramlina	Vamhindi	University of Maroua	Structure of Electronically Reduced Heteroleptic Four-Coordinate Zinc Complexes: DFT vs CASSCF Results
4	David	Vanderbilt	Rutgers University	Video introduction (mp4) Title TBA Additional information: http://www.physics.rutgers.edu/~dhv
31	John	Vinson	National Institute of Standards and Technology	Video introduction (mp4) Calculating Optical and X-ray Spectra using the Bethe-Salpeter Equation Method John Vinson, National Institute of Standards and Technology
217	Elicah Nafulu	Wabululu	Catholic University of Eastern Africa	Electronic and optical properties of doped BaF2
7	Lucas	Wagner	University of Illinois at Urbana-Champaign	Video introduction (mp4) Excited states and effective models from first principles quantum Monte Carlo calculations
28	Lauren	Walters	Northwestern Univ	Search for a new metal-insulator transition material, molybdenum oxynitride Materials Science and Engineering Department at Northwestern University
11	Cai-Zhuang	Wang	Ames Laboratory	First-principles calculation of correlated materials based on Gutzwiller many-body wave functions
67	Renata	Wentzcovitch	Columbia University
99	Yoh	Yamamoto	University of Texas at El Paso
83	Richard Arnaud	YOSSA KAMSI	University 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 Methods University of Yaounde I, Faculty of Science, Department of Physics, Yaounde, Cameroon
58	Qi	Zhang	Columbia University in the City of New York	express: nonstop calculations with Quantum ESPRESSO felif Qi 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
63	Zhen	Zhang	Columbia University	Thermal Conductivity of CaSiO3 Perovskite at Lower Mantle Conditions