ICReDDInternationalSeminarSeries
Prof. Djamaladdin G. Musaev(Cherry L. Emerson Center for Scientific Computation,and Department of Chemistry, Emory University)

Insights into the Microenvironment of Catalysis:
Water Oxidation and Selective C–H bond
Functionalization
Place: Hokkaido University, ICReDD building 4F
ICReDD Hall A
Time: Tuesday, July 16th, 2024
15:30-17:00
Abstract: Transition metal catalysis is a complex process, where each component©Emory University

A seminar organized by the Maeda Group(WPI-ICReDD, Hokkaido University)of the reaction plays critical roles and compliments each-other’sactivities. The acquiring of atomistic-level fundamental knowledge on theroles of each component of the targeted catalytic transformation, under
the utilized experimental conditions, is a monumental and greatly
attractive research missions. Success in this endower requires true
collaborative efforts between the scientists with complementary
expertise, and will enable us to develop more effective, highly selective,
environmentally friendly, and economically viable societally criticaltechnologies. In my talk, I will discuss our latest computational andexperimental (collaborative) efforts on the: (A) Selective C–H Bond
Functionalization and (B) Solar energy-to-chemical energy conversion.

Insights into the Microenvironment of Catalysis: Water Oxidationand Selective C–H bond Functionalization
Djamaladdin G. Musaev
Cherry L. Emerson Center for Scientific Computation, and Department of Chemistry,
Emory University, 1521 Dickey Drive, Atlanta, GA, 30322, United Statese-mail: dmusaev@emory.edu
Transition metal catalysis is a complex process, where each component of thereaction plays critical roles and compliments (and enhances) each-other’s activities. The
acquiring of atomistic-level fundamental knowledge on the roles of each component(including catalyst, substrate, ligand, base, additive, solvent, and oxidant) of the targetedcatalytic transformation, under the utilized experimental conditions, is a monumental andgreatly attractive research missions. Success in this endower requires true collaborative
efforts between the scientists with complementary expertise (in analytical, physical,synthetic, and theoretical sciences), and will enable us to develop more effective, highly
selective, environmentally friendly (i.e. green and sustainable), and economically viable(i.e. utilizing of important and accessible substrates, and inexpensive ligands andtransition metals) societally critical technologies. In my talk, I will discuss our latest
computational and experimental (collaborative) efforts on the:Selective C–H Bond Functionalization. The C–H functionalization—defined as
the transformation of “inert” C–H bonds into C–C, C–N, C–O, C–halogen and other C–
heteroatom bonds—is a viable strategy for the synthesis of complex organic targets andefficient late-state modifications of advanced molecular scaffolds. A foremost challengeof this transformative research is to control site-selectivity of the reaction. In my talk I will
briefly discuss our collaborative efforts that have led to discovery of new catalysts for
effective site-selective functionalization of the most accessible non-activated secondary,tertiary, and primary C–H bonds.
Solar energy -to- chemical energy conversion. There are multiple concerns withrespect to generation, storage, and utilization of energy on a global scale, which haveemphasized the solar-to-chemical-energy conversion the most effective technology forthe production and storage of solar fuel. The two prominent foci of this strategy arehydrogen production via water splitting and carbon-based fuel production via CO2reduction. We have launched considerable research on design of water oxidation
catalysis and solar-to-chemical conversion systems. Currently, we have prepared several
polyoxometalates-based (POM) water oxidation catalyst, such as [{Ru4O4(OH)2(H2O)4}(γSiW10O36)2]10-, [Co4(H2O)2(PW9O34)2]10-, and [Co4(H2O)2(VW9O34)2]10. Some of thesesystems will be discussed in more details in my presentation.

Musaev, Djamaladdin (Jamal) G.
Director, Cherry L. Emerson Center for Scientific Computation, Emory University
Professional Preparation:
Institution
Azerbaijan State University, Azerbaijan
USSR Academy of Sciences, Moscow, Russia
Institute for Molecular Sci., Okazaki, Japan

Major/Area
Quantum Physics
Quantum Chem
Quantum Chem

DegreeBS & MS
Ph.D.
JSPS fellow

Year19781985
1991-93

Appointments: 1. Director, Cherry L. Emerson Center, Emory University (2006-present); 2. Adjunct
Professor of Chemistry, Emory University (2015-present); 3. Visiting Professor, Universitat de les Illes
Balears, Palme de Mallorca, Spain, (Oct 2007); 4. Visiting Professor The University of Tokyo, Japan(May 2002 – May 2003); 5. Manager, Cherry L. Emerson Center, Emory University, (1993-2006); 6.
JSPS Research Associate, Institute for Molecular Science, Okazaki, Japan, (1991-1993); 7. SeniorResearcher, Inst. for New Chemical Problems, USSR Academy of Sciences, Chernogolovka, MoscowRegion, Russia, (1986-1993); 8. Junior Researcher, Inst. for New Chemical Problems, USSR Academy ofSciences, Chernogolovka, Moscow Region, Russia, (1981-1986); 9. Visiting Scientist, Nesemyanov's
Inst. of Organo-Element Compounds, USSR Academy of Science, Moscow, Russia, (1978-1981); 10.
Junior Scientist, Institute for Theoretical Problems of Chemical Processes, Azerbaijan Acad. of Science,Baku, Azerbaijan, (1978-1981).
RESEARCH INTERESTS:
1. Theoretical/Computational Studies of:• Fundamental principles of transition metal-catalyzed nitrogen fixation, hydrocarbon oxidation,alkene/alkyne borylation, olefin polymerization;• Solar-to-Chemical conversion, Water Oxidation Catalyst, Alternative energy;• Stereoselective C-H bond functionalization (oxidation, amination, alkylation, etc.)• Nano-scale materials with unusual physicochemical properties and reactivity.
• Mechanisms of enzymatic processes;
2. Development of Hybrid Computational Methods for interfacial charge transfer in complex systems.
HONORS/DISTINCTIONS•••••••IV Humanitarian Form (under aspiration of the United Nation): “Education and Science in
the Context of Human Capital Development”, 2018, October, Baku, Azerbaijan
Editorial Board Member, Organometallics, (2015-2018)
Japan Society for Promotion of Science (JSPS) Senior Fellowship, 2013
Turkish Scientific and Technological Research Council fellow, 2011
Visiting Professor: Universitat de les Illes Balears, Palme de Mallorca, Spain, (Oct. 2007)
Visiting Professor: The University of Tokyo, Tokyo, Japan (2002)
Japan Society for Promotion of Science (JSPS) Fellowship (1991-1993)

PUBLICATIONS:
H-Index:
Total number of citations:

430+ papers, two Books, and six book chapters:
78 [Seventy Eight (Google Scholar)];
21550+;PUBLICATION (see Publication List):1

Lecture delivered: more than 325+ lectures were delivered at the Universities and R&D companies ofUSA, Japan, Canada, Russia, Germany, France, Spain, Italy, Sweden, Israel, China, Korea, Taiwan,Turkey, Azerbaijan,….
Synergistic Activities (short list):• Founding Member of the National Science Foundation (NSF, USA) funded “Center for
Stereoselective C-H Functionalization”. Center includes 14 top Universities of USA, 11 leading
pharma Companies, 22 Principal Investigators and over 70 researchers. (see http://www.nsfcchf.com/), Sept., 2009-2023• Member of the Catalysis Innovation Consortium (CIC). CIC includes 20 top Universities ofUSA, 5 leading pharma Companies, 38 Principal Investigators (see https://www.beyondcchf.org/),Sept., 2023-current• Founder of the Emerson Center Lectureship Award with annual Symposium (2003-current).
Award Winners are World’s leading scientists.
(see: http://www.emerson.emory.edu/conferences/index.html)• Organizer of the International (NATO) Symposium “From Simplicity to Complexity inChemistry and Beyond: Interplay Theory and Experiment” (with Drs. C. Hill (USA), A. Muller(Germany), V. Farzaliyev (Azerbaijan)), May 26-29, 2008, Baku Azerbaijan.
• Organizer of the Symposium “Theory and Computation for Complex Molecular Systems” within
Pacifichem-2021, December, 2021, Hawaii.
• Member of International Advisory Board: “International Conference on NoncovalentInteractions”, 2019- present
Postdoctorals (past 5 years): Alex Kaledin (Emory), Brandon Haines (Westmont College), Manjaly
John, Ajitha (India), LiPing Xu (Shandong Unver., China)
Scientific Reviewer of the dozens peer-reviewed scientific journals (such as Nature, Science, JACS; JPC;Org. Let.; Organometallics; Inorg. Chem.; J. Comp. Chem., Biochemistry, Angwante Chem., Phys.Chem.
Chem. Phys., and more).
Ad-hoc member of NIH reviewer panel,
DOE grant reviewer and panelist,
NSF grant reviewer and panelist,

2008-20112009-present
2005-present2