artËm e. masunov€¦ · molecular structure; inorganic chemistry; journal of materials science...

ARTËM E. MASUNOV 12424 Research Parkway, Suite 400, Orlando, FL 32826 USA

Updated CV: http://bit.ly/Masunov Lab: http://bit.ly/NanoSim

Department: http://www.nano.ucf.edu/faculty/masunov.php

Publications: http://www.researcherid.com/rid/A-1745-2011

Profiles: http://www.linkedin.com/profile/view?id=14742522 http://www.aipuniphy.org/Profile/PersonDetailPage.aspx?pid=276999

ScopusID: 35570351200; http://orcid.org/0000-0003-4924-3380

ISNI/0000-0001-2874-5790

Phone: +1 (407) 374-3783; E-mail: [email protected]

US Citizen (Naturalized 03/01/2013)

Education:

2000 – PhD, Physical and Theoretical Chemistry, The City University of New York, NY

with Prof. J. J. Dannenberg; Thesis: “Molecular and crystal orbital studies of organic

crystal formation”. City University of New York, 2000. http://bit.ly/Masunov-thesis

1988 – Diploma (BS/MS), Chemistry, Moscow State University, Russia with Prof. P. M. Zorkii;

Thesis: “Interpretation of experimental electron density distribution in crystals”.

Research Interests:

Computational materials, nanoscience, theoretical chemistry, and biophysics. Nonlinear Optical

properties of organic materials, photophysics and photochemistry, organic photovoltaics,

structure, spectra and catalytic properties of semiconducting nanoparticles, oxygen diffusion in

mixed metal oxides, aggregation of dyes, polymers, and peptides, molecular magnets.

Employment Record:

2011-present: Associate Professor, NanoScience Technology Center, University of Central

Florida, Orlando, FL (UCF)

2005-2011: Assistant Professor, NanoScience Technology Center, Department of Chemistry,

Department of Physics & Florida Solar Energy Center, University of Central Florida, FL

2002-2005: Postdoctoral Research Associate, Molecular Physics group, Theoretical Division,

Los Alamos National Laboratory, Los Alamos, NM (with Dr. S. Tretiak)

2000-2002: Postdoctoral Fellow, Computational Biophysics group, City College of New York,

The City University of New York, New York, NY (with Prof. T. Lazaridis)

1994-2000: Graduate Research Assistant, Hunter College and The Graduate School, The City

University of New York, New York, NY (with Prof. J. J. Dannenberg)

1988-1994: Scientist/Jr. Scientist/Engineer, Organic Crystal Chemistry Laboratory, Chemistry

Faculty, Moscow State University, Moscow, Russia (with Prof. P. M. Zorkii)

Professional Societies:

- American Crystallographic Association Since 1994 (Small Molecules)

- American Chemical Society: Since 1998 (Computers in Chemistry, Physical Chemistry,

Polymer Chemistry), membership #2124287

- American Physical Society (Computational, Polymers, Biophysics)

http://bit.ly/Masunov

http://bit.ly/NanoSim

http://www.nano.ucf.edu/faculty/masunov.php

http://orcid.org/0000-0003-4924-3380

mailto:[email protected]

http://bit.ly/Masunov-thesis

Dr. Artëm E. Masunov, UCF NSTC 2

- Materials Research Society: Since 2003, membership #174541

- American NANO Society: Since 2011

Awards:

27. “Development of Methods for Multiscale Atomistic Simulation of the Structure and Properties

of Complex Supramolecular Chemical Systems and Functional Organic Materials”, (PI:

Bagaturyants, co-PIs: Prezhdo, Kotomin, Masunov, Bazilevsky, Freidzon, Odinokov; Russian

Science Foundation 14-43-00052, 2014-2016); Total: RUR30,000K; Credit: RUR1,200K.

26. Visiting Professor at Institute for Advanced Computational Science, Stony Brook University,

NY, 2014.

25. Visiting Professor at Centro de Investigacion en Nanociencia y Nanotecnologia, Barcelona,

Spain, 2011 (declined).

24. Wiley Young Investigator Award (International Journal of Quantum Chemistry), 2010.

23. Session’s Best Paper Award, Session: “Innovation through Simulations and Modeling in

Materials Science”, 2nd International Multi-Conference on Engineering and Technological

Innovation: IMETI 2009.

22. HP Outstanding Junior Faculty Award in Computational Chemistry (ACS/COMP), 2008.

21. “CRC: Self-Organized Aggregates in Photonics (SOAP): A Comprehensive Approach to

Multiphoton Absorbing Supramolecular Assemblies", (PI: Belfield, co-PIs: Hernandez,

Masunov, Timofeeva, NSF/CHE 0832622, 2008-2013); Total: $1,444K; Credit: $289K.

20. “NIRT: Engineered Therapeutic Nanoparticles as Catalytic Antioxidants", (PI: Seal, co-PIs:

Masunov, McGinnis, Self, NSF/CBET 0708172, 2007-2012); Total: $1,034K; Credit: $153K.

19. “Composite cathodes for Intermediate Temperature SOFCs: A comprehensive approach to

designing materials for superior functionality” (PI: Orlovskaya, co-PIs: Kapat, Sleiti, Masunov,

Guha; NASA/SFTI Ph1, 2007-2008): Total: $130K; Credit: $49K

18. “High performance computing for simulation training systems.” (PI: Goldiez; Co-PI:

Masunov, Hagen, Rahman; DOD U.S. Army Research, Development and Engineering

Command/Simulation Technology Center RDECOM-STC, 2008): Total: $1,000K; Credit: $20K

17. “SGER: Rational Design of Nonlinear Optical Materials for Fast Optoelectronic Switching

Applications", (PI: Masunov; NSF/CCF 0740344, 2007-2008); Total: $80K; Credit: $80K

16. “Computer simulations of the decomposition thermodynamics of hydrogen clathrate hydrates

as novel hydrogen storage materials”, (PI: Masunov; UCF/I.H., 2007): Total: $8K; Credit: $8K

15. NSF/Teragrid Network: (2005-2009); SuperComputer time allocation.

14. “Design of nonlinear optical materials with enhanced two- and three-photon absorbing

properties” (PI: Masunov, DOE/NERSC, 2005-2010): SuperComputer time allocation.

13. Los Alamos National Laboratory: Outstanding Post Doctoral Poster Presentation in

Chemistry, Los Alamos, NM, 2003.

12. American Chemical Society: Travel Award, San Francisco, CA. 1998.

11. American Crystallographic Association: Travel Award, St. Luis, MO. 1998.

10. International Congress of Quantum Chemistry: Travel Award, Atlanta, GA. 1997.

9. American Crystallographic Association: Travel Award, Montreal, Canada. 1995.

8. International Union of Crystallography: Travel Award, La Plata, Argentina. 1995.

7. American Crystallographic Association: Junior Scientist Research Award, New York, New York. 1994.

6. International Science Foundation: Travel Award, Beijing, China. 1993.

5. International Union of Crystallography: Travel Award, Fuzhou, China. 1993.


4. International Science (Soros) Foundation: Russian Scientist Research Award, Moscow, Russia. 1993.

3. Swiss Crystallographic Association: Travel Award, Geneva, Switzerland. 1992

2. Chemistry Department, Moscow State University: Junior Scientist Research Award, Russia. 1991

1. European Crystallographic Union: Travel Award, Enschede, The Netherlands. 1990.

Student Awards Sponsor:

2015 - Second Place for Undergraduate Poster Competition (Anderson), Southeastern

Theoretical Chemistry Association annual meeting (SETCA-2015).

2014 - Honorable Mention Poster Award (Rivera-Jacquez), Florida AVS meeting (Poster Title:

“Design of two-photon excited phosphorescent sensor for oxygen imaging”).

2013 - Chemical Computing Group Graduate Student Excellence Award (Nayyar), American

Chemical Society Computers in Chemistry section (ACS/COMP).

2011 - Honorable Mention Poster Award (Crotty): UCF Showcase of Undergraduate Research

Excellence (SURE).

2010 - Best Poster Award (Gangopadhyay): 6th Annual Meeting of Florida Society for Materials

Simulations.

2010 - “Multiscale Simulations of PPT polymer emission spectra for Organic Photovoltaic

Applications” (PI: Crotty), UCF/RAMP program.

2010 - Graduate Student Travel Award (Gangopadhyay): Thermodynamics and Kinetics of

Molecular Motors, CNLS, Los Alamos National Laboratory, Santa Fe, NM, 2010

2010 - IBM-Zerner Graduate Student Award for the research accomplishments in Quantum

Chemistry (Patel), 50th Sanibel Symposium.

2010 - Research Excellence Award (Nayyar), APS/Division of Chemical Physics

2010 - Chemical Computing Group Graduate Student Excellence Award (Patel), ACS/COMP

2010 - McCammon Graduate Student Award (Nayyar), 50th Sanibel Symposium.

2010 - IBM-Zerner Graduate Student Award for the research accomplishments in Quantum

Chemistry (Gangopadhayay), 50th Sanibel Symposium.

2009 - 1st place for Graduate Poster Presentation (Patel), Florida Annual Meeting and Exhibition.

2009 - 3rd place for Graduate Poster Presentation (Nayyar), NanoFlorida Annual Meeting.

2009 - Graduate Association Fellowship (Gangopadhayay), UCF/GSA.

2009 - Graduate Student Award in Supercomputing (Gangopadhayay) ACS/COMP

2009 - “Order of Pegasus”, highest student award at University of Central Florida (Goel), UCF

2009 - LANL Summer Internship Fellowship (Goel), DOE/LANL

2008 - Chemical Computing Group Graduate Student Excellence Award (Goel), ACS/COMP

2008 - REU Summer Fellowship (Teblum), NSF/UCF Physics

2008 - Honorary mention at 4th Annual Meeting of Florida Society for Materials Simulation

(Goel)

2007 - Honorary mention at Florida Vacuum Society (FLAVS) annual meeting held at UCF

(Goel)

2006/2007 - “Cluster simulations of surface catalysis on Ceria nanocrystals” (Day), UCF/LEAD.

2006/2007 - Graduate Fellowship “Application of Genetic Algorithms for Multiscale

Simulations of Catalytic Carbon Nanotube Growth” (PI: Goel, Adviser: Masunov, co-Adviser:

Wu), UCF/I2Lab


2006/2007 - Graduate Fellowship “Code and Parallelization Optimization Support of Multiscale

Simulations Software Development Project for Computational Chemistry, Biophysics, and

Material Sciences” (PI: Batsch, Adviser: Heinrich, co-Adviser: Masunov), UCF/I2Lab

2006 - Summer Mentoring Fellowship “Towards the Quantitative Simulations of Two Photon

Absorption Profiles” (PI: Tafur, Adviser: Masunov), UCF/Graduate Studies.

2006 - “Amyloid fibrils and their correlation with Parkinson’s disease” (PI: Scott), UCF/RAMP

program.

Symposium Organizer:

- Annual Meeting, SouthEastern Theoretical Chemistry Association (SETCA), Orlando, FL, May

14-16, 2015

- Lanthanide Symposium, Telluride Workshops, Telluride, CO, June 25-29, 2013

- NanoModeling Symposium, NanoFlorida 2009, Orlando, FL, Sept. 26, 2009

- Physical Chemistry Symposium, Florida Meeting of the American Chemical Society, Orlando,

FL, 25-27, 2009

Session Chair:

- Carbon Nanotubes and Hybrid Materials, Bio-functionalized Nanomaterials: Bio Helps Nano.

Santa Fe, NM, April 26 - 28, 2010

- Physical Chemistry I, Florida Annual Meeting and Exhibition, Orlando, FL, May 25-27, 2009

- Theoretical Spectroscopy Session, Western Spectroscopy Association (56th WSA). San Jose,

CA, Jan. 29, 2009

- Fusion of Artificial Intelligence and Molecular Electronics, 14th International Conference on

Information systems analysis and synthesis (IISAS 2008). Orlando, FL, July 1, 2008

- Physical Chemistry II, Florida Annual Meeting and Exhibition, Orlando, FL, May 10, 2007

Professional Service:

2015-present: Associate Editor of Journal of Spectroscopy

2015-present: Reviewer for the Poland National Science Foundation

2014-present: Reviewer for the Kazakhstan National Science Foundation

2014-present: Reviewer for the Swiss National Science Foundation (SNSF)

2014-2015: Reviewer, Computational Sciences for Energy Research tenure track programme call

2014, The Netherlands Organization for Scientific Research (NOW)/ Foundation for

Fundamental Research on Matter (FOM)

2014-present: Member, Editorial Board of Journal of Computational Methods in Molecular

Design

2014-present: Member, Editorial Board of Herald Scholarly Open Access – Journal of

Nanotechnology: Nanomedicine & Nanobiotechnology (JNMB)

2013-present: Associate Editor of Journal of Theoretical & Computational Science

2013-present: Member, Editorial Board of SOP Transactions on Physical Chemistry

2013-present: Member, Editorial Board of Nanomaterials & Nanosciences

2013-present: Member, Editorial Board of Open Journal of Modern Physics

2013-present: Member, Editorial Board of International Journal of Photochemistry


2010-present: Member, Editorial Board of Nanomaterials (ISSN 2079-4991)

2009-2010, 2014-2015: UCF NSTC Faculty Search Committee member

2006-2010: UCF NSTC Computer Committee Chair

2007-2008: UCF NSTC Fellowship Committee Chair

2008: Judge at Senior Chemistry Session, 53rd State Science and Engineering Fair of Florida

2010-present: Reviewer for the Journal of Physical Organic Chemistry; Surface Science;

Journal of Molecular Structure-THEOCHEM; International Journal of Biological Sciences;

Macromolecular Theory; Journal of Electrochemical Society; Materials; Theoretical Chemistry

Accounts

2010-present: Reviewer for the Rustaveli National Science Foundation, Respublic of Georgia

2009-present: Reviewer for the Ohio Supercomputer Center

2009-present: Reviewer for the Department of Energy (DoE BES)

2009-present: Reviewer for the Chemical Physics Letters; Journal of Physical Chemistry Letters;

Journal of Molecular Modeling; Theoretical Chemistry Accounts; Nanoscale; Journal of

Molecular Structure; Inorganic Chemistry; Journal of Materials Science

2008-present: Reviewer for the Petroleum Research Foundation

2008-present: Reviewer for the South Carolina DoD EPSCoR

2004-present: Reviewer for the National Science Foundation

2004-present: Reviewer for the Biophysical Chemistry; Journal of Physical Chemistry; Physical

Reviews and Physical Review Letters; Encyclopedia of Polymer Science, 3rd Edition; Journal of

the American Chemical Society

1999: Reviewer for the Journal of the Chemical Information and Computer Science

1998: Beta tester of ChemOffice for CambridgeSoft.

1998: Referee for the Proceedings of the Symposium on Parallel Quantum Chemical

Calculations, Spring 1997 ACS Natl. Meeting

1985-1987: Freshmen Career Adviser, Chemistry Faculty, Moscow State University

Teaching Experience:

Fall 2008/09/10/11/13/14: Nanophotonics (UCF Interdisciplinary Studies)

Fall 2014: PHY6600C Molecular Wavefunction Theory (UCF Graduate program in Physics)

Fall 2013: CHS1440 General Chemistry for Engineers (UCF Chemistry)

Fall 2010: PHY6420 First Principles Computational Methods in Condensed Matter Physics

(UCF Graduate program in Physics)

Fall 2008: PHY6938 Theory and Computations of the Molecular Wavefunction (UCF Graduate

program in Physics)

Spring 2006: CHM3411 Physical Chemistry Lectures (UCF Chemistry)

Fall 2005/06/07/09/10, Spring 2008: CHM2045 Honors Chemistry Fundamentals Lectures (UCF

Chemistry)

Summer 2003, 2004: Research supervision and mentoring of two graduate students (Los Alamos

Natl. Lab.)

Spring 1999-Spring 2000: General Chemistry Laboratory: Graduate instructor (Hunter College)

Fall 1997-Fall 1998: Physical Chemistry Laboratory and Lectures: Graduate instructor (Hunter

College)

Fall 1995-Spring 1996: Organic Chemistry Laboratory: Graduate instructor (Hunter College)

Fall 1994-Spring 1995: General Chemistry Laboratory: Graduate instructor (Hunter College)


Fall 1992: Electronic models of Molecules and Solids: Lecturer (Moscow State University)

Fall 1991-Spring 1993: Supervised MS projects of three students (Moscow State University)

Fall 1990-Spring 1993: Crystallography: Adjunct Lecturer (Moscow State University)

Fall 1988-Spring 1993: Symmetry in Molecules and Crystals: Instructor (Moscow State

University)

1990-1993: Research and Diploma Thesis supervision of three BS/MS students (Moscow State

University)

Graduate Students

Hector J. Rivera-Jacquez (2015 MS, Chemistry), now PhD student

Iffat Nayyar (2013 PhD, Physics), now at Pacific Northwest National Lab

Workalemahu Mikre Berhanu (2011 PhD, Chemistry), now Postdoc at University of Oklahoma

Shruba Gangopadhayay (2011 PhD, Chemistry), now at IBM

Pansy Dhilon Patel (2010 PhD, Chemistry), now Postdoc at University of Kansas Department of

Chemistry

Satyender Goel (2010 PhD, Chemistry), now Research Assistant Professor at Northwestern

University

Sergio Tafur (2007 MS, Physics), now at Naval Research Laboratory (Washington, DC)

Timofey N. Panfilov (1992 BS/MS, Chemistry), now Senior Manager, XEROX corp. (Moscow,

Russia)

Sergei F. Vyboishchikov (1991 BS/MS, Chemistry), now Associate Professor, University of

Girona (Spain)

Svetlana I. Pakhomova (1991 BS/MS, Chemistry), now Research Associate Professor, Louisiana

State University (Baton Rouge, LA)

Dissertation Committees Served

Carlos Diaz (2015, Adviser: Hernandez, Chemistry) Geronimo (2013, Adviser: Kara, Physics),

James Westover (2012, Adviser: Rahman, Physics), Ghazal Sadatshafaie (2011-2013, Adviser:

Rahman, Physics), Sebastian Zuluaga (2011-2013, Adviser: Stolbov, Physics), Ryuichi

Tsuchikawa (2011-2015, Adviser: Ishigama, Physics), Abhijeet Ardey (2007-2009, Adviser:

Chow, Physics), Nicolas Dougvet (PhD: 2010, Adviser: Kokoouline, Physics), Samantha

Fonseca dos Santos (PhD: 2009, Adviser: Kokoouline, Physics), Dat Nguyen (PhD: 2010,

Adviser: Delfyett, CREOL/Physics), Parveen Sachdeva (PhD: 2009, Adviser: Kumar, MMAE),

Paul Stokes (PhD: 2009, Adviser: Khondaker, NSTC/Physics), Monica Bonadies (Honors BA:

2008, Adviser: Kapat, MMAE).

PR reports

1. Nanoparticles Explored for Preventing Cell Damage

http://www.livescience.com/9672-nanoparticles-explored-preventing-cell-damage.html#

http://www.nsf.gov/discoveries/disc_summ.jsp?cntn_id=115085&org=EF

2. Nanoparticles May Help Prevent Blindness

http://www.nsf.gov/news/newsletter/jul_09/index.jsp

http://www.livescience.com/9672-nanoparticles-explored-preventing-cell-damage.html

http://www.nsf.gov/discoveries/disc_summ.jsp?cntn_id=115085&org=EF

http://www.nsf.gov/news/newsletter/jul_09/index.jsp


3. Improving Insulin via Molecular Dynamics http://www.nersc.gov/assets/Science-Highlights-Presentations/NERSC-ScienceHighlightSlidesJune2011.pdf

Publications (Total: 105; Times cited: 2543, h=28 as of 05/25/2015 on Google Scholar; * -

grad/undergrad. student, ,+ - corresponding author);

See full text on https://www.researchgate.net/profile/Artem_Masunov/publications

107. Masunov, A. E.; Gangopadhyay, S. “Heisenberg coupling constant predicted for molecular

magnets with pairwise spin-contamination correction” Journal of Magnetism and Magnetic

Materials 396, 222-227, 2015.

106. Berhanu,* W. M.; Masunov,+ A. E. "Atomistic Mechanism of Polyphenol Amyloid

Aggregation Inhibitors: Molecular Dynamics Study of Curcumin, Exifone and Myricetin

Interaction with the Segment of Tau Peptide Oligomer." Journal of Biomolecular Structure

and Dynamics. 33 (7), 1399-1411, Jul 2015. (IF=2.98)

105. Masunov, A. E .; Anderson, D.; Freidzon, A. Y.; Bagaturyants, A. A.; “Symmetry-Breaking

in Cationic Polymethine Dyes: Part 2. Shape of Electronic Absorption Bands Explained by

the Thermal Fluctuations of the Solvent Reaction Field.” Journal of Physical Chemistry A

119 (26), 6807-6815, 2015.

104. Inerbaev,+ T. M.; Karakoti, A. S.; Kuchibhatla, S. V. N. T.; Kumar, A.; Masunov, A. E.;

Seal, S. “Aqueous Medium Induced Optical Transitions in Cerium Oxide Nanoparticles.”

Physical Chemistry Chemical Physics: PCCP, 17(9), 6217-6221, 2015. (IF=4.20)

103. Melnic, E.; Coropceanu, E. B.; Kulikova, O. V.; Siminel, A. V.; Anderson,* D.; Rivera-

Jacquez,* H. J.; Masunov, A. E.; Fonari,+ M. S.; Kravtsov, V. C. “Robust Packing Patterns

and Luminescence Quenching in Mononuclear Cu(II)(phen)(2) Sulfates.” J. Phys. Chem. C,

118(51), 30087-30100, 2014 Dec (IF=4.84)

102. Nayyar,* I. H.; Masunov,+ A. E. "Two-Photon Absorption Spectra Predicted by

Semiempirical Methods" J. Computational and Theoretical Nanoscience, 11 (10), 2208-

2220, 2014 Oct (IF=1.03)

101. Gangopadhyay,* S.; Masunov,+ A. E.; Kilina, S. "Predictions of the Spin Configuration in

Mn-12 Molecular Magnets Made Accurate with the Help of Hubbard U on the Ligand

Atoms" J. Phys. Chem. C, 18 (35), 20605-20612, 2014 Sep (IF=4.84)

100. Crotty,* A. M.; Gizzi,* A. N.; Rivera-Jacquez,* H.; Masunov,+ A. E.; ; Hu, Z. J.;

Geldmeier, J. A.; Gesquere,+ A. J. "Molecular Packing in Organic Solar Cell Materials:

Insights from the Emission Lineshapes of P3HT/PCBM Polymer Blend Nanoparticles" J.

Phys. Chem. C, 118 (34), 19975-19984, 2014 Aug (IF=4.84)

99. Croitor, L.; Coropceanu, E. B.; Masunov, A. E.; Rivera-Jacquez,* H. J.; Siminel, A. V.;

Zelentsov, V. I.; Datsko, T. Y.; Fonari,+ M. S. "Polymeric Luminescent Zn(II) and Cd(II)

Dicarboxylates Decorated by Oxime Ligands: Tuning the Dimensionality and Adsorption

Capacity." Crystal Growth and Design, 14 (8), 3935-3948, 2014 Aug (IF=4.56)

98. Bashmakova, N. V.; Shaydyuk, Ye. O.; Levchenko, S. M.; Masunov, A. E.; Przhonska, O.

V.; Bricks, J. L.; Kachkovsky, O. D.; Slominsky, Yu L.; Piryatinski, Yu P.; Belfield, K. D.;

Bondar,+ M. V. "Design and Electronic Structure of New Styryl Dye Bases: Steady-State and

Time-Resolved Spectroscopic Studies." J. Phys. Chem. A, 118 (25), 4502-4509, 2014 Jun

(IF=2.78)

97. Croitor, L.; Coropceanu, E. B.; Masunov,+ A. E.; Rivera-Jacquez,* H. J.; Siminel, A. V.;

Fonari,+ M. S. "Mechanism of Nonlinear Optical Enhancement and Supramolecular

http://www.nersc.gov/assets/Science-Highlights-Presentations/NERSC-ScienceHighlightSlidesJune2011.pdf

https://www.researchgate.net/profile/Artem_Masunov/publications


Isomerism in 1D Polymeric Zn(II) and Cd(II) Sulfates with Pyridine-4-aldoxime Ligands" J.

Phys. Chem. C, 118 (17), 9217-9227, 2014 (IF=4.84)

96. Ignatov,+ S.K.; Gadzhiev, O. B.; Razuvaev, A. G.; Masunov A. E.; Schrems O. "Adsorption

of Glyoxal (CHOCHO) and Its UV Photolysis Products on the Surface of Atmospheric Ice

Nanoparticles. DFT and Density Functional Tight-Binding Study" J. Phys. Chem. C, 118,

7398−7413, 2014 (IF=4.84)

95. Berhanu,* W. M.; Masunov,+ A. E. "Full Length Amylin Oligomer Aggregation: Insights

from Molecular Dynamics Simulations and Implications for Design of Aggregation

Inhibitors." Journal of Biomolecular Structure and Dynamics, 32(10), 1651-1669, 2014

(IF=2.98) http://dx.doi.org/10.1080/07391102.2013.832635.

94. Berhanu,* W. M.; Masunov,+ A. E. "The Atomic Level Interaction of Polyphenols with the

Aβ Oligomer Aggregate, a Molecular Dynamic Guidance for Rational Drug Design" In book:

Polyphenols in Human Health and Disease. Publisher: Academic press, Editors: R. R.

Watson, pp.59-70, 2014

93. Gangopadhyay,* S.; Frolov,* D. D.; Masunov,+ A. E.; Seal, S. "Structure and Properties of

Cerium Oxides in Bulk and Nanoparticulate Forms" J. Alloys and Compounds, 584, 199–

208, 2014 (IF=2.73)

92. Moreshead, W. V.; Przhonska, O. V.; Bondar, M. V.; Kachkovski, A. D.; Nayyar,* I.H.;

Masunov, A.E.; Woodward, A.W.; Belfield,+ K.D. "Design of a New Optical Material with

Broad Spectrum Linear and Two-Photon Absorption and Solvatochromism" J. Phys. Chem.

C, 117 (44), 23133-23147, 2013 (IF=4.84)

91. Suponitsky, K. Yu., Masunov,+ A. E. "Supramolecular step in design of nonlinear optical

materials: Effect of π...π stacking aggregation on hyperpolarizability." J. Chem. Phys., 139,

094310, 2013 (IF=3.12)

90. Ganin, E. V.; Masunov,+ A. E.; Siminel A. V., Fonari,+ M. S. "Preparation, Characterization,

and Electronic Structure of Asymmetric Isonaphthalimide: Mechanism of Dual Fluorescence

in Solid State" J. Phys. Chem. C, 117 (35), 18154–18162, 2013 (IF=4.84)

89. Nayyar, I. H.; Masunov,+ A. E.; Tretiak, S. "Comparison of TD-DFT Methods for the

Calculation of Two-Photon Absorption Spectra of Oligophenylvinylenes" J. Phys. Chem. C

117 (35), 18170–18189, 2013 (IF=4.84)

88. Mikhailov, I. A.; Musial, M.; Masunov,+ A. E. "Permanent Dipole Moments and Energies of

Excited States from Density Functional Theory Compared with Coupled Cluster Predictions:

Case of para-Nitroaniline." Computational and Theoretical Chemistry, 1019, 23-32, 2013

(IF=1.37)

87. Croitor, L.; Coropceanu, E. B.; Siminel, A.V.; Masunov, A. E.; Fonari,+ M. S. "From discrete

molecules to one-dimensional coordination polymers containing Mn(II), Zn(II) or Cd(II)

pyridine-2-aldoxime building unit" Polyhedron, 60, 140-150, 2013 (IF=2.05)

86. Peceli, D.; Hu, H.; Fishman, D. A.; Webster, S.; Przhonska, O. V.; Kurdyukov, V. V.;

Slominsky, Yu. L.; Tolmachev, A. I.; Kachkovski, A. D.; Gerasov, A. O.; Masunov, A. E.;

Hagan, D. J.; Van Stryland,+ E. W. "Enhanced Intersystem Crossing Rate in Polymethine-

Like Molecules: Sulfur-Containing Squaraines versus Oxygen-Containing Analogues." J.

Phys. Chem. A, 117, 2333−2346, 2013 (IF=2.78)

85. Draguta,* S.; Fonari, M. S.; Masunov, A. E.; Zazueta, J.; Sullivan,* S.; Antipin M. Yu.,

Timofeeva,+ T. "New Acentric Materials Constructed From Aminopyridines and 4-

Nitrophenol" CrystEngComm, 15, 4700-4710, 2013 (IF=3.86)

http://dx.doi.org/10.1080/07391102.2013.832635


84. Gadzhiev,+ O. B.; Ignatov, S. K.; Krisyuk, B. E.; ; Maiorov, A. V.; Gangopadhyay, S.;

Masunov, A. E. "Quantum Chemical Study of the Initial Step of Ozone Addition to the

Double Bond of Ethylene" J. Phys. Chem. A 116(42), 10420-10434, 2012 (IF=2.78)

83. Gerasov, A. O.; Nayyar, I. H.; Masunov, A. E.; Przhonska,+ O. V.; Kachkovsky, O. D.;

Melnyk, D. O.; Ryabitsky, O. B.; Viniychuk, O. O. "Solitonic Waves in Polyene Dications

and Principles of Charge Carrier Localization in π-Conjugated Organic Materials." Int. J.

Quant. Chem. 112(14), 2657-2669, 2012 (IF=1.17)

82. Hu, H. H.; Fishman, D. A.; Gerasov, A. O.; Przhonska, O. V.; Webster, S.; Padilha, L. A.;

Peceli, D.; Shandura, M.; Kovtun Y. P.; Kachkovski, A. D.; Nayyar, I, H.; Masunov, A. E.;

Tongwa, P.; Timofeeva, T. V.; Hagan, D. J.; Van Stryland,+ E. W. "Two-photon absorption

spectrum of a single crystal cyanine-like dye." J. Phys. Chem. Lett. 3(9), 1222-1228, 2012

(IF=6.69)

81. Berhanu, W. M.; Masunov,+ A. E. "Unique example of amyloid aggregates stabilized by

main chain H-bond instead of the steric zipper: molecular dynamics study of the

amyloidogenic segment of amylin wild-type and mutants." Journal of Molecular Modeling,

18(3), 891–903, 2012 (IF=1.87)

80. Berhanu, W. M.; Masunov,+ A. E. "Controlling the aggregation and rate of release in order to

improve insulin formulation: molecular dynamics study of full-length insulin amyloid

oligomer models." Journal of Molecular Modeling, 18(3), 1129-1142, 2012 (IF=1.87)

79. Karasiev, V. V.; Ludena,+ E. V.; Masunov, A. E. " Application of self-consistent $\alpha$

method to improve the performance of model exchange potentials." arXiv:1201.6038

[physics.chem-ph], 2012.

78. Mikhailov, I. A.; Shukruto, O. A.; Masunov, A. E.; Karasiev,+ V. V., "Numerical local

"hybrid" functional treatment of selected diatomic molecules: comparison of energies and

multipole moments to conventional hybrid functionals" arXiv:1210.6897 [physics.chem-ph],

2012

77. Goel, S.; Masunov,+ A. E. "Density Functional Theory study of small nickel clusters."

Journal of Molecular Modeling. 18(2), 783-790, 2012 (IF=1.87)

76. Berhanu, W. M.; Masunov,+ A. E. "Alternative packing modes as basis for amyloid

polymorphism in five fragments studied with Molecular Dynamics." Biopolymers

(PeptideScience), 98(1), 131–144, 2012 (IF=2.29)

75. Goel, S.; Masunov,+ A. E. "Dissociation Curves and Binding Energies of Diatomic

Transition Metal Carbides from Density Functional Theory." Int. J. Quant. Chem., 111(15),

4276-4287, 2011 (IF=1.17)

74. Berhanu, W. M.; Masunov, A. E. "Can Molecular Dynamics Simulations assist in design of

specific inhibitors and imaging agents of amyloid aggregation? Structure, stability and free

energy predictions for amyloid oligomers of VQIVYK, MVGGVV and LYQLEN." Journal

of Molecular Modeling, 17(10), 2423-2442, 2011 (IF=1.87)

73. Luchita, G.; Bondar, M. V.; Yao, S.; Mikhailov, I. A.; Yanez, C. O.; Przhonska, O. V.;

Masunov, A. E.; Belfield, K. D., "Efficient Photochromic Transformation of a New

Fluorenyl Diarylethene: One- and Two-Photon Absorption Spectroscopy." ACS Applied

Materials & Interfaces. 3(9), 3559-3567, 2011 (IF=5.90)

72. Yakovenko, A. A.; Gallegos, J. H.; Antipin, M. Yu.; Masunov, A. E.; Timofeeva, T. V.,

"Crystal Morphology as an Evidence of Supramolecular Organization in Adducts of 1,2-

bis(chloromercurio)tetrafluorobenzene with Organic Esters" Crystal Growth and Design,

11(9), 3964-3078, 2011 (IF=4.56)

http://arxiv.org/abs/1201.6038


71. Berhanu, W. M.; Masunov, A. E. " Molecular Dynamic Simulation of Wild Type and

Mutants of the Polymorphic Amyloid NNQNTF Segments of Elk Prion: Structural Stability

and Thermodynamic of Association." Biopolymers, 95(9), 573-590, 2011 (IF=2.29)

70. Gadzhiev, O. B.; Ignatov, S. K.; Gangopadhyay, S.; Masunov, A. E.; Petrov, A. I.

"Mechanism of nitric oxide oxidation reaction (2NO+O2→2NO2) revisited." Journal of

Chemical Theory and Computation, 7(7), 2021-2024, 2011 (IF=5.31)

69. Patel, P. D.; Masunov, A. E. "Theoretical Study of Photochromic Compounds: Part 3.

Prediction of Thermal Stability." J. Phys. Chem. C 115(20), 10292-10297, 2011 (IF=4.84)

68. Liu, J.; Mikhaylov, I. A.; Zou, J.; Osaka, I.; Masunov, A. E.; McCullough, R. D.; Zhai, L.

"Insight into how molecular structures of thiophene-based conjugated polymers affect

crystallization behaviors." Polymer, 52(10), 2302-2309, 2011 (IF=3.77)

67. Borowska, L.; Fritzsche, S.; Kik, P.; Masunov, A. E. "Near-field enhancement of infrared

intensities for f-f transitions in Er3+ ions." Journal of Molecular Modeling, 17(3), 423-428,

2011 (IF=1.87)

66. Masunov, A. E. "Theoretical Spectroscopy of Carbocyanine Dyes Made Accurate by Frozen

Density Correction to Excitation Energies Obtained by TD-DFT." International Journal of

Quantum Chemistry. 110 (15), 3095-3100, 2010 (IF=1.17)

65. Kuchma, M.H.; Komanski, C. B.; Colon, J.; Teblum, A.; Masunov, A. E.; Seal, S.; Alvarado,

B.; Summy, J.; Baker, C. H. "Phosphate ester hydrolysis by cerium oxide nanoparticles."

Nanomedicine: Nanotechnology, Biology and Medicine. 6 (6), 738-744, 2010 (IF=5.82)

64. Passier, R.; Ritchie, J.P.; Toro, C.; Diaz, C.; Masunov, A.E.; Belfield, K.D.; Hernandez, F. E.

"Thermally controlled preferential molecular aggregation state in a thiacarbocyanine dye." J.

Chem. Phys. 133(13), 134508, 2010 (IF=3.12)

63. Inerbaev, T. M.; Seal, S.; Masunov, A. E., "Density functional study of oxygen vacancy

formation and spin density distribution in octahedral ceria nanoparticles." Journal of

Molecular Modeling. 16(10), 1617-1623, 2010 (IF=1.87)

62. Webster, S.; Peceli, D.; Hu, H.; Padilha, L. A.; Przhonska, O. V.; Masunov, A. E.; Gerasov,

A. O.; Kachkovski, A. D.; Slominsky, Y. L.; Tolmachev, A. I.; Kurdyukov, V. V.;

Viniychuk, O. O.; Barrasso, E.; Lepkowicz, R.; Hagan, D. J.; Van Stryland, E. W. "Near-

unity quantum yields for intersystem crossing and singlet oxygen generation in polymethine-

like molecules: design and experimental realization." J. Phys. Chem. Lett. 1(15), 2354-2360,

2010 (IF=6.69)

61. Gangopadhyay, S.; Inerbaev, T. A.; Masunov, A. E.; Mesit, J.; Guha, R.; Sleiti, A.; Kapat, J.

"Understanding of oxygen vacancy migration and clustering in barium/strontium

ferrite/cobaltite." Solid State Ionics. 181, 1067-1073, 2010 (IF=2.11)

60. Belfield K.D.; Bondar M.V.; Frazer A.; Morales A.R.; Kachkovsky O.D.; Mikhailov I.A.;

Masunov A.E.; Przhonska O.V. "Fluorene-Based Metal-Ion Sensing Probe with High

Sensitivity to Zn2+ and Efficient Two-Photon Absorption." J. Phys. Chem. C 114(28), 9313-

9321, 2010 (IF=4.84)

58. Gangopadhyay, S., Masunov, A. E., Poalelungi, E., Leuenberger, M. "Weak magnetic

coupling in Mn12 molecular magnet is predicted correctly at DFT+U theory level." J. Chem.

Phys. 132(24), 244104, 2010 (IF=3.12)

57. Berhanu, W. M.; Masunov, A. E. "Natural polyphenols as inhibitors of amyloid aggregation.

Molecular Dynamics study of GNNQQNY heptapeptide decamer." Biophysical Chemistry.

149 (1-2), 12-21, 2010.


56. Berhanu, W. M.; Mikhailov, I. A.; Masunov, A. E. "Are density functional theory predictions

of the Raman spectra accurate enough to distinguish conformational transitions during

amyloid formation?" Journal of Molecular Modeling. 16(6), 1093-1101, 2010 (IF=1.87)

55. Vincent, A.; Inerbaev, T. M.; Babu, S.; Karakoti, A. S.; Self, W. T.; Masunov, A. E.; Seal, S.

"Tuning Hydrated Nanoceria Surfaces: Experimental/Theoretical Investigations of Ion

Exchange and Implications in Organic and Inorganic Interactions." Langmuir. 26(10), 7188–

7198, 2010.

54. Mikhailov, I. A.; Masunov, A. E. "Theory and computations of two-photon absorbing

photochromic chromophores." European J. Chemistry. 1 (2), 142-161, 2010.

53. Mikhailov, I. A.; Bondar, M. V.; Belfield, K. D.; Masunov, A. E. "Electronic properties of a

new two-photon absorbing fluorene derivative: The role of Hartree-Fock exchange in the

density functional theory design of improved nonlinear chromophores." J. Phys. Chem. C.

113 (48), 20719-20724, 2009.

52. Iordanov, T. D.; Davis, J. L.; Masunov, A. E.; Levenson, A.; Przhonska, O. V.; Kachkovski,

A. D. "Symmetry breaking in cationic polymethine dyes: Part 1. Ground state potential

energy surfaces and solvent effects on electronic spectra of streptocyanines." Int. J. Quantum

Chem. 109 (15), 3592-3601, 2009 (IF=1.17)

51. Patel, P. D.; Mikhailov, I. A.; Belfield, K. D.; Masunov, A. E. "Theoretical study of

photochromic compounds: 2. Thermal mechanism for byproduct formation and fatigue-

resistance of diarylethenes used as data storage materials." Int. J. Quantum Chem. 109 (15),

3711-3722, 2009 (IF=1.17)

50. Suponitsky, K. Yu.; Masunov, A. E.; Antipin, M. Yu. "Computational search for nonlinear

optical materials: are polarization basis functions important in hyperpolarizability predictions

for molecules and aggregates?" Mendeleev Commun., 19(6), 311-313, 2009.

49. Suponitsky, K. Yu.; Liao, Y.; Masunov, A. E. "Electronic hyperpolarizabilities for donor-

acceptor molecules with long conjugated bridges: calculations versus experiment." J. Phys.

Chem. A. 113 (41); 10994-11001, 2009.

48. Inerbaev, T. A.; Masunov, A. E.; Khondaker, S.; Dobrinescu, A.; Plamada, A-V.; Kawazoe,

Y. "Quantum chemistry of quantum dots: effects of ligands and oxidation." J. Chem. Phys.

131 (4), 044106, 2009.

47. Gadzhiev, O. B.; Ignatov, S. K.; Razuvaev, A. G.; Masunov,A. E. "Quantum chemical study

of trimolecular reaction mechanism between nitric oxide and oxygen in the gas phase." J.

Phys. Chem. A. 113 (32), 9092-9101, 2009.

46. Gangopadhayay, S.; Inerbaev, T. A.; Masunov, A. E.; Orlovskaya, N. "Structural

characterization combined with the first principles simulations of Barium/Strontium

Cobaltite/Ferrate as promising material for solid oxide fuel cells cathodes and high-

temperature oxygen permeation membranes." ACS Applied Materials & Interfaces. 1 (7),

1512-1519, 2009.

45. Patel, P. D.; Masunov, A. E. "Theoretical study of photochromic compounds: 1. Bond

lengths alternation and absorption spectra for the open and closed forms of 29 diarylethene

derivatives." J. Phys. Chem. A. 113 (29), 8409-8414, 2009.

44. Zakharov, M.; Masunov, A. E.; Dreuw, A. "Water deficient environment accelerates proton

exchange: acetone-water reaction catalyzed by Calix[4]hydroquinone nanotubes." J. Phys.

Chem. A. 113(24), 10395-10401, 2009.


43. Toro, C.; De Boni, L.; Yao, S.; Ritchie, J. P.; Masunov, A. E.; Belfield, K. D.; Hernandez, F.

E. "Linear and nonlinear optical characterization of a monomeric symmetric squaraine-based

dye in solution." J. Chem. Phys. 130, 214504, 2009 (IF=3.12)

42. Mikhailov, I. A.; Belfield, K. D.; Masunov, A. E. "DFT-based methods in design of two

photon operated molecular switches." J. Phys. Chem. A 130 (25), 7080-7089, 2009.

41. Vincent, A.; Babu, S.; Heckert, E.; Dowding, J.; Hirst, S.; Inerbaev, T. A.; Self, W. T.;

Reilly, C. M.; Masunov, A. E.; Rahman T. S.; Seal, S. "Protonated nanoparticle surface

governing ligand tethering and cellular targeting." ACS Nano 3 (5), 1203-1211, 2009.

40. Belfield, K. D.; Bondar, M. V.; Hernandez, F. E.; Masunov, A. E.; Mikhailov, I. A.; Morales,

A. R.; Przhonska, O. V.; Yao, Sh. "Two-photon absorption properties of new fluorene-based

singlet oxygen photosensitizers." J. Phys. Chem. C. 113 (11), 4706–4711, 2009.

39. Babu, S.; Thanneeru, R.; Inerbaev, T.; Day, R.; Masunov, A. E.; Schulte, A.; Seal, S.

"Dopant mediated oxygen vacancy tuning in ceria nanoparticles." Nanotechnology 20 (8);

085713, 2009.

38. Goel S.; Masunov, A. E. "Potential energy curves and electronic structure of 3d transition

metal hydrides and their cations." J. Chem. Phys. 129 (21), 214302, 2008 (IF=3.12)

37. Suponitsky, K. Yu.; Masunov, A. E.; Antipin, M. Yu. "Conformational dependence of the

first molecular hyperpolarizability in the computational design of nonlinear optical materials

for optical switching." Mendeleev Commun. 18(5), 265-267, 2008.

36. Yang, P.; Tretiak, S.; Masunov, A. E.; Ivanov, S. "Quantum chemistry of the minimal CdSe

clusters." J. Chem. Phys. 129 (7), 074709, 2008 (IF=3.12)

35. Zakharov, M.; Masunov, A. E.; Dreuw, A. "Catalytic role of calix[4]hydroquinone in

acetone-water proton exchange: a quantum chemical study of proton transfer via keto-enol

tautomerism." J. Phys. Chem. A. 112 (41), 10405, 2008.

34. Suponitsky, K. Yu.; Tafur, S.; Masunov, A. E. "Applicability of hybrid density functional

theory methods for calculation of molecular hyperpolarizability." J. Chem. Phys., 129(4),

044109, 2008 (IF=3.12)

33. De Boni, L.; Toro, C.; Masunov, A. E.; Hernandez, F. E. "Untangling the excited states of

DR1 in solution: an experimental and theoretical study." J. Phys. Chem. A 112 (17), 3886-

3890, 2008.

32. Mikhailov, I. A.; Tafur, S.; Masunov, A. E. "Double excitations and state-to-state transition

dipoles in π-π* excited singlet states of linear polyenes: time-dependent density-functional

theory versus multiconfigurational methods." Phys. Rev. A. 77 (1), 012510, 2008 (IF=2.99)

31. Toro, C.; Thibert, A.; De Boni, L.; Masunov, A. E.; Hernandez, F. E. "Fluorescence emission

of Disperse Red 1 in solution at room temperature." J. Phys. Chem. B. 112 (3), 929-937,

2008.

30. Kauffman, J. F.; Turner, J. M.; Alabugin, I. V.; Breiner, B.; Kovalenko, S. V.; Badaeva, E.

A.; Masunov, A.; Tretiak, S. "Two-photon excitation of substituted enediynes." J. Phys.

Chem. A. 110 (1), 241-251, 2006.

29. Badaeva, E. A.; Timofeeva, T. V.; Masunov, A.; Tretiak, S. "Role of donor-acceptor and

separation on the two-photon absorption response of cytotoxic dyes: A TD-DFT study." J.

Phys. Chem., A. 109 (32), 7276-7284, 2005.

28. Masunov, A.; Tretiak, S.; Hong, J. W.; Liu, B.; Bazan, G. C. "Theoretical study of the effects

of solvent environment on photophysical properties and electronic structure of

paracyclophane chromophores." J. Chem. Phys. 122 (22), 1-10, 2005 (IF=3.12)


27. Kobko, N.; Masunov, A.; Tretiak, S. "Calculations of the third-order non-linear response in

push-pull chromophores with time-dependent density functional theory." Chem. Phys. Lett.

392 (4-6), 444-451, 2004.

26. Masunov, A.; Tretiak, S. "Prediction of two photon absorption properties of organic

chromophores using the time-dependent density functional theory." J. Phys. Chem. B. 108

(3), 899-907, 2004.

25. Toulokhonova, I. S.; Stringfellow, T. C.; Ivanov, S. A.; Masunov, A.; West, R. A.

"Disilapentalene and a stable diradical from the reaction of a dilithiosilole with a

dichlorocyclopropene." J. Am. Chem. Soc. 125 (19), 5767-5773, 2003.

24. Masunov, A.; Lazaridis, T. "Potentials of mean force between ionizable amino acid side

chains in water." J. Am. Chem. Soc. 125 (7), 1722-1730, 2003.

23. Mallik, B.; Masunov, A.; Lazaridis, T. "Distance and exposure dependent effective dielectric

function." J. Comput. Chem. 23 (11), 1090-1099, 2002.

22. Lazaridis, T.; Masunov, A.; Gandolfo, F. "Contributions to the binding free energy of ligands

to avidin and streptavidin." Proteins 47 (2), 194-208, 2002.

21. Masunov, A. "ACD/I-Lab 4.5: An Internet service review." J. Chem. Inf. Comput. Sci. 41 (4),

1093-1095, 2001.

20. Masunov, A. "Introduction to perturbation theory in quantum mechanics by Francisco M.

Fernandez (University of La Plata, Argentina)." J. Am. Chem. Soc. 123 (26), 6464, 2001.

19. Masunov, A.; Dannenberg, J.J.; Contreras, R. H. "C-H bond shortening upon hydrogen bond

formation: Influence of an electric field." J. Phys. Chem. A 105 (19), 4737-4740, 2001.

18. Masunov, A.; Dannenberg, J. J. "Theoretical study of urea and thiourea. 2. Chains and

ribbons." J. Phys. Chem. B. 104 (4), 806-810, 2000.

17. Cardenas-Jiron, G. I.; Masunov, A.; Dannenberg, J. J. "Molecular orbital study of crystalline

p-benzoquinone." J. Phys. Chem. 103 (35), 7042-7046, 1999.

16. Dannenberg, J. J.; Haskamp, L.; Masunov, A. "Are hydrogen bonds covalent or electrostatic?

A molecular orbital comparison of molecules in electric fields and H-bonding environments."

J. Phys. Chem. 103 (35), 7083-7086, 1999.

15. Masunov, A.; Dannenberg, J. J. "Theoretical study of urea. 1. Monomers and dimers." J.

Phys. Chem. 103 (1), 178-184, 1999.

14. Masunov, A.; Dannenberg, J. J. "A theoretical investigation of the C-H...O interaction

between substituted phenylacetylenes and water." Theochem-J. Mol. Struct. 371, 17-19,

1996.

13. Giribet, C. G.; Vizioli, C. V.; Deazua, M. C. R.; Contreras, R. H.; Dannenberg, J. J.;

Masunov A. "Proximity effects on nuclear spin-spin coupling constants. Part 2. The electric

field effect on 1J(CH) couplings." J. Chem. Soc.-Faraday Trans. 92 (17), 3029-3033, 1996.

12. Vyboishchikov, S. F., Masunov, A. E., Streltsov, V. A., Zorkii, P. M., Tsirelson, V. G.

"Topological analysis of electron density in crystalline chlorine." Russ. J. Phys. Chem.

68(11); 1837-1840, 1994.

11. Vyboishchikov, S. F.; Masunov, A. E. "Topological properties of electron density in the H-

+H2CO reaction system." Theochem- J. Mol. Struct. 117, 161-167, 1994.

10. Leonidov, N. B., Zorkii, P. M., Masunov, A. E., Gladkikh, O. P., Belskii, V. K.,

Dzyabchenko, A. V., Ivanov, S. A. "Structure and biononequivalence of methyluracyl

polymorphous forms." Russ. J. Phys. Chem. 67(12); 2464-2468, 1993.

9. Masunov, A. E.; Gladkikh, O. P.; Zorkii, P. M. "Structural-relaxation mechanism of electrical

conductivity of crystals." Russ. J. Phys. Chem. 67 (7), 1275-1277, 1993.


8. Masunov, A. E. "Stereoelectronic model of the structure of layered crystals of binary

dihalides." Russ. J. Coord. Chem. 19(4); 242-249, 1993.

7. Masunov, A. E.; Grichshenko, S. I.; Zorky, P. M. "Effect of specific intermolecular

interactions on crystal structure. Uracil derivatives and analogs." Russ. J. Phys. Chem. 67 (2),

221-239, 1993.

6. Panfilov, T. N., Gladkikh, O. P., Masunov, A. E., Poraj-Koshits, M. A. "Calculation of steric

screening of metal atom in complexonates in TPSE program." Russ. J. Coord. Chem. 19 (1),

11-14, 1993.

5. Masunov, A. E.; Zorky, P. M. "Donor-acceptor nature of specific nonbonded interactions of

sulfur and halogen atoms. Influence on the molecular geometry and packing." Russ. J. Struct.

Chem. 33 (3), 423-435, 1992.

4. Masunov, A. E.; Grichshenko, S. I.; Zorky, P. M. "Effect of specific intermolecular

interactions on crystalline structure. Biphenyl para-substituted derivatives." Russ. J. Phys.

Chem. 66 (1), 46-59, 1992.

3. Masunov, A. E.; Zorky, P. M. "Geometric characteristics of Halogen-Halogen intermolecular

contacts in organic crystals." Russ. J. Phys. Chem. 66 (1), 60-69, 1992.

2. Zorky, P. M.; Masunov, A. E. "X-ray diffraction studies on electron density in organic

crystals." Russ. Chem. Rev. 59 (7), 1027-1051, 1990.

1. Masunov, A. E.; Zorky, P. M. "Quantitative comparison of continuous charge distributions in

molecules." Vestnik Moskovskogo Universiteta. Khimiya. 29 (2), 131-136, 1988.

Conference Proceedings (23 Total)

23. Goel, S., Masunov, A. E. "Modeling of Selective Carbon Nanotubes Growth for Non-

classical Memory Applications." Third International Conference on Quantum, Nano and

Micro Technologies (ICQNM 2009), 2009, pp.162-166

(http://doi.ieeecomputersociety.org/10.1109/ICQNM.2009.24)

22. Goel S., Masunov, A. E. "Pairwise Spin-Contamination Correction Method and DFT Study

of MnH and H2 Dissociation Curves." Lecture Notes Comp. Sci. 5545, 141-150, 2009.

21. Gangopadhyay, S., Masunov, A. E., Poalelungi, E., Leuenberger, M. N. "Prediction of

exchange coupling constant for Mn12 molecular magnet using DFT+U." Lecture Notes

Comp. Sci. 5545, 151-159, 2009.

20. Tafur, S., Mikhailov, I. A., Belfield, K. D., Masunov, A. E. "Predictions of Two Photon

Absorption profiles using Time-Dependent Density Functional Theory combined with SOS

and CEO formalisms." Lecture Notes Comp. Sci. 5545, 179-188, 2009.

19. Mikhailov, I. A., Masunov, A. E. "Theoretical photochemistry of the photochromic

molecules based on density functional theory methods." Lecture Notes Comp. Sci. 5545, 169-

178, 2009.

17. Goel, S., Masunov, A. E. "Towards Multiscale Simulations of Carbon Nanotube Growth

Process: A Density Functional Theory Study of Transition Metal Hydrides." Lecture Notes

Comp. Sci. 5544, 765-774, 2009.

17. Patel, P. D.; Masunov, A. E. "Time-Dependent Density Functional Theory Study of

Structure-Property Relationships in Diarylethene Photochromic Compounds." Lecture Notes

Comp. Sci. 5545, 211-220, 2009.

http://doi.ieeecomputersociety.org/10.1109/ICQNM.2009.24


16. Goel, S., Masunov, A. E. "First Principles Study of Transition Metal Diatomics as the First

Step in Mutiscale Simulations of Carbon Nanotube Growth Process." Fourth International

Conference on MutiScale Material Modeling (MMM), 2008, pp.110-119.

15. Gangopadhyay, S., Inerbaev, T. A., Masunov, A. E., Mesit, J., Guha, R., Sleiti, A., Kapat, J.

"Multiscale Simulations Combined with Experimental Study of Barium/Strontium

Ferrite/Cobaltite (BSCF) as a Promising Material For Solid Oxide Fuel Cell (SOFC)",

Fourth International Conference on MutiScale Material Modeling (MMM), 2008, pp.120-

124.

14. Patel, P. D., Mikhailov, I. M. Belfield, K. D., Masunov, A. E. "Prediction of Thermal

Cycloreversion and Fatigue-resistance in Photochromic Compounds: A Density Functional

Theory Study." 17th Conference on Current Trends in Computational Chemistry (CCTCC),

2008, pp 145-149.

13. Gangopadhyay, S., Inerbaev, T. A., Masunov, A. E., Mesit, J., Guha, R., Sleiti, A., Kapat, J.

"Density Functional Theory and Multiscale Simulations Combined With Spectroscopic Study

of Barium/Strontium Ferrite/Cobaltite (BSCF) as a Promising Material For Solid Oxide Fuel

Cell (SOFC)." 17th Conference on Current Trends in Computational Chemistry (CCTCC),

2008, pp 150-154.

12. Masunov, A. E., Mikhailov, I. A., Belfield, K. D. “Computational design of organic

photochromic molecules for applications as logical switches and memory elements in all-

optical and optoelectronic circuits.” 12th World Multi-Conference on Systemics, Cybernetics

and Informatics/14th International Conference on Information Systems Analysis and

Synthesis (WMSCI 2008), 2008, pp 49-50.

11. Goel, S., Masunov, A. E. "Application of New Pairwise Spin-Contamination Correction

Approach to Study the Transition Metal Hydrides", 17th Conference on Current Trends in

Computational Chemistry (CCTCC), 2008, pp. 155-159.

10. Patel, P. D., Mikhailov, I. A., Belfield, K. D., Masunov, A. E. "Density Functional Theory

in Design of Fatigue-resistant Photochromic Materials for Optical Switching and Data

Storage." 10th International Conference on Organic Nonlinear Optics (ICONO10), 2008, pp.

157-158.

9. Masunov, A. E., Mikhailov, I. A. Belfield, K. D. “Development and Application of Density

Functional Theory in Design of Two-Photon Absorbing Photochromic Materials for Optical

Data Storage.” 10th International Conference on Organic Nonlinear Optics (ICONO10).

2008, pp. 67-68.

8. Masunov, A. E., Levenson, A., Przhonska, O. V., Kachkovski, A. D. "Fine-tuning of Density

Functional Theory to describe Symmetry Breaking and Charge Transfer in Conjugated

Molecules and Noncovalent Dimers." 10th International Conference on Organic Nonlinear

Optics (ICONO10), 2008, pp. 167-168.

7. Mikhailov, I. A., Tafur, S., Masunov, A. E. "Calculation of double excitations and transition

dipoles in linear polyenes with Time-Dependent Density-Functional Theory." 10th

International Conference on Organic Nonlinear Optics (ICONO10), 2008, pp. 176-177.

6. Masunov, A. E., Mikhailov, I. A., Belfield, K. D. "Development and Application of Density

Functional Theory in Design of Two-Photon Absorbing Photochromic Materials for Optical

Data Storage." 10th International Conference on Organic Nonlinear Optics (ICONO10),

2008, pp. 67-68.


5. Patel, P. D., Mikhailov, I. A., Belfield, K. D., Masunov, A. E. " Density Functional Theory in

Design of Fatigue-resistant Photochromic Materials for Optical Switching and Data Storage."

10th International Conference on Organic Nonlinear Optics (ICONO10), 2008, pp. 215-216.

4. Tafur, S.; Belfield, K. D.; Masunov, A. E. "Predictions of Two Photon Absorption profiles

using Time-Dependent Density Functional Theory combined with SOS and CEO

formalisms." 10th International Conference on Organic Nonlinear Optics (ICONO10), 2008,

pp. 213-214.

2. Suponitsky, K. Yu., Tafur, S., Masunov, A. E. "Reliability of Density Functional Theory for

Estimation of the Molecular Hyperpolarizability", 10th International Conference on Organic

Nonlinear Optics (ICONO10), 2008, pp. 133-134.

1. Gladkikh, O. P., Masunov, A. E., Leonidov, N. B., Belsky, V. K. Polymorphism of 6-

methyluracil. Int. Union Crystallogr., Crystallogr. Symp. (Correlations, Transformations,

and Interactions in Organic Crystal Chemistry) 7, 1994, pp. 266-288.

Invitations Accepted

2014 - International Conference on Chemical Bonding. Kauai, HI, July 3-9, 2014

2014 - Workshop "Excited States and Time-Dependent Electronic Structure Theory" to be held this

summer from July 14-18, 2014, Telluride, Colorado, USA 2013 - 246th ACS National Meeting & Exposition, September 8-12, 2013, Indianapolis, IN,

Division of Colloid and Surface Chemistry (COLL) Symposium on: “Nanostructured Materials

for Next-Generation Energy Storage and Conversion”.

2013 - International Workshop "Unique benefits and challenges presented by f-electrons:

theoretical and experimental perspectives on structural, electronic and optical properties of the

lanthanide-based materials", Telluride, CO on June 25-29, 2013

2013 - Conference "Organic solar cells: theory and experiment, from description to prediction",

Santa Fe, New Mexico, USA, May 6-9, 2013

2010 - Symposium “Molecular switches: when theory meets experiment” at VIIIth International

Conference of Computational Methods in Sciences and Engineering (ICCMSE), Psalidi, Kos,

Greece, Oct. 3-8, 2010.

2010 - Symposium “Non-Linear Optical Properties of Matter: From Molecules to Condensed

Phases” at International Conference of Computational Methods in Sciences and Engineering

(ICCMSE 2010), Psalidi, Kos, Greece, Oct. 3-8, 2010.

2010 - NSF Workshop “Scientific Software Innovation Institute (S2I2): Electronic and

Vibrational Structure and Dynamics”, FDIC Seidman Center, Arlington, VA, Aug. 9-10, 2010.

2010 - The Annual meeting of Southeastern Theoretical Chemistry Association (SETCA2010)”

University of South Carolina, Columbia, SC, May 21-22, 2010.

2010 - Technical Program Committee Member, “The Fourth International Conference on

Quantum, Nano and Micro Technologies (ICQNM 2010)”, St. Maarten, Netherlands Antilles,

Feb. 2-10, 2010.

2009 - COMP/PMSE divisions symposium "Simulation of (Bio)Organic-Inorganic Interfaces

and Nanostructures Using Multiscale Approaches", ACS Fall 2009 Meeting, Washington, DC,

Aug. 25, 2009.

Invited talks (70 total):


1. Masunov, A. E. “Dual emission from molecular and metal-organic crystals”, FAME’2014,

Innisbrook, FL, May 9, 2014 (non-refereed, invited, regional)

2. Masunov, A. E. “Computational methods in optical materials design”, RASA’2013, Tampa,

FL, November 8, 2013 (non-refereed, invited, national)

3. Masunov, A. E. “Two bonds with one photon: as evidenced by solid state dual emission”,

International Conference on Chemical Bonding. Kauai, HI, July 3-9, 2013 (non-refereed,

invited, international)

4. Masunov, A. E. “Mechanisms of dual emission in solid state”, SETCA’2013, Auburn, AL,

May 11, 2013 (non-refereed, invited, regional)

5. Masunov, A. E. “Urea: The East Side Story.” The 70th Birthday Symposium of Prof. Joe

Dannenberg, New York, NY, Sept. 16, 2011 (non-refereed, invited, international)

6. Masunov, A. E. “Accurate DFT simulations of conducting polymers and molecular

magnets.” Chemistry Department, University of North Dakota, Fargo, ND, Aug 14, 2011

(non-refereed, invited, local)

7. Masunov, A. E. “Computational supramolecular chemistry of nanostructured materials.”

Florida Annual Meeting and Exposition, Orlando, FL, May 14, 2011 (non-refereed, invited,

regional)

8. Gangopadhayay S., Masunov A.E., “First Principle Simulations of Molecular Magnets:

Hubbard-U is Necessary on Ligand Atoms for Predicting Magnetic Parameters”, 3rd

International Meeting Quantum Coherent Properties of Spins, Orlando, FL, Dec. 20, 2010

(non-refereed, invited, international)

9. Masunov A.E., “Molecular self-assembly and photonics of supramolecular systems”

Photochemistry Center, National Academy of Science, Moscow, Russia, Aug 21, 2010 (non-

refereed, invited, international)

10. Masunov A.E., “Theoretical principles and computational design of two-photon absorbing

photochromic materials.” Faculty of Science, Uiversitat Autonoma de Barcelona, Barcelona,

Spain, July 22, 2010 (non-refereed, invited, international)

11. Masunov A., “Prediction of Heisenberg Exchange Constants in Mn12 Magnet Wheel Using

DFT+U.” Institute de Quimica Teorica i Computacional, Uiversitat de Barcelona, Barcelona,


12. Masunov A., “Theoretical principles and computational design of two-photon absorbing

photochromic materials.” Institut de Química Computacional, Uiversitat de Girona, Girona,



photochromic materials.” Faculty of Science Luminy, CNRS and University Mediterranee,

Marseille, France, July 15, 2010 (non-refereed, invited, international)

14. Masunov A., “Prediction of Heisenberg Exchange Constants in Mn12 Magnet Wheel Using

DFT+U.” Nanosciences Department, Institut Neel, CNRS, Grenoble, France, July 16, 2010



photochromic materials.” Institute of Chemistry, University of Lyon, CNRS and Ecole

Normale Superiuere, Lyon, France, July 13, 2010 (non-refereed, invited, international)

16. Masunov A.E., “Research in Multiscale Materials Simulations Lab. at UCF NSTC.” Faculty

of Chemistry, Moscow State University, Moscow, Russia, June 15, 2010 (non-refereed,



17. Masunov A.E., “Semiempirical Study of the Relationships between Structure and optical

properties in Cyanine J- and H-aggregates.” Nanomaterials Department, Institute for

Scintillation Materials, National Academy of Science, Kharkov, Ukraine, May 27, 2010


18. Masunov A.E., “Theoretical principles in design of the photoswitching nonilinear optical

materials for optical and electrooptical information recording”, Electronic processes in

organic and inorganic materials (ICEPOM–8), Ivano-Frankovsk, Ukraine, May 21, 2010


19. Masunov A.E., “Theory and computations of two-photon absorbing photochromic

chromophores.” Applied Physics Division, CICESE, Ensenada, Mexico, May 04, 2010 (non-

refereed, invited, international)

20. Masunov A.E., “Theory and computations of two-photon absorbing photochromic

chromophores.” Science Department, New Mexico Highlands University, Las Vegas, NM,

April 28, 2010 (non-refereed, invited, national)

21. Masunov A.E., Berhanu W. M. “Computational engineering of nanostructured biomaterials:

Molecular Dynamics study of the environment and intrinsic factors controlling peptide self-

assembly”, Conference Bio-functionalized Nanomaterials: Bio Helps Nano, Santa Fe, NM,

April 26, 2010 (non-refereed, invited, international)

22. Masunov A. E. “Computational design of organic photochromic molecules for applications

as logical switches and memory elements in all-optical and optoelectronic circuits”,

Department of Physics, Florida Institute of Technology, Melbourne, FL, January 29, 2010.

(non-refereed, invited, regional)

23. Masunov A. E. “Computational Design of Nanomagnets Using Density Functional Theory

Methods”, NanoFlorida 2009, Orlando, FL, Sept 26, 2009. (non-refereed, invited, regional)

24. Masunov A. E. “Theoretical Methods in Design of Ultrafast Photoswitching Materials”,

Telluride Workshop "Nonequilibrium Phenomena, Nonadiabatic Dynamics and

Spectroscopy", Telluride, CO, July 19, 2009. (non-refereed, invited, international)

25. Masunov A. E., Mikhailov I. A. “Simulations of ultrafast photoswitching materials and

theoretical principles of their design”, Symposium “Innovation through Simulations and

Modeling in Materials Science” (ISMMS), 2nd International Multi-Conference on

Engineering and Technological Innovation: IMETI 2009 Orlando, FL, July 13, 2009.

(refereed, invited, international)

26. Masunov, A. E. “Density Functional Theory Methods in design of magnetic and optical

materials for information storage and processing” Department of Materials Science and

Engineering, North Carolina State University, Raleigh, NC, June 15, 2009. (non-refereed,

invited, local)

27. Masunov, A. E. “Prediction of Heisenberg Exchange Coupling Constant Using Density

Functional Theory” NanoRomania 2009, Iasi, Romania, June 02, 2009. (non-refereed,


28. Inaerbaev, T. A., Masunov, A. E., Vincent, A., Seal, S. “Effect of environment on electronic

structure of ceria nanoparticles” Florida Annual Meeting and Exposition, Orlando, FL May

16, 2009 (non-refereed, invited, local)

29. Patel, P. D.; Masunov, A. E., “Time-Dependent Density Functional Theory Study of

Structure-Property Relationships in Diarylethene Photochromic Compounds” Florida Annual

Meeting and Exposition, Orlando, FL, May 16, 2009. (non-refereed, invited, local)


30. Gangopadhyay, S.; Masunov, A. E.; Poalelungi, E.; Leuenberger, M. N., “Prediction of

exchange coupling constant for Mn12 molecular magnet using DFT+U”, Florida Annual

Meeting and Exposition, May 16, Orlando, FL 2009. (non-refereed, invited, local)

31. Masunov A. E. “Multiscale simulations of the amyloid self-assembly”. Byrd Alzheimer

Institute Research Symposium, Clearwater, FL, May 04, 2009. (non-refereed, invid, local)

32. Masunov A. E. “DFT-based methods in design of two-photon operated

molecular switches”. Department of chemistry and biochemistry, Utah State University,

Logan, UT, Feb. 11, 2009. (non-refereed, invited, local)

33. Masunov A. E. “Theoretical principles for computational design of

two-photon absorbing photochromic compounds for optical data storage”. Department of

Science, Georgia Southwest State University, Americus, GA, Oct. 10, 2008, (non-refereed,

invited, local)

34. Masunov A. E., Mikhailov I. A. “DFT treatment of excited potential surfaces: Combination

of the restricted formalism for excitation energies with the broken-symmetry unrestricted

approach to describe the diradical character of the ground state (rTD-uDFT)”. Division of

Computers in Chemistry. The 236th ACS National Meeting, Philadelphia, PA, Aug. 17, 2008.

(non-refereed, invited, national)

35. Masunov A. E., “Theoretical Methods for computational design of organic photochromic

molecules”. Department of Chemistry, University of Washington, Seattle, WA, Jul. 10, 2008.


36. Masunov A. E., Mikhailov I. A., Belfield K. D. “Computational design of organic

photochromic molecules for applications as logical switches and memory elements in all-

optical and optoelectronic circuits”. 12th World Multi-Conference on Systemics, Cybernetics

and Informatics (WMSCI-2008), Orlando, FL, Jul. 1, 2008. (non-refereed, invited,

international)

37. Masunov A. E., “Theoretical principles and computational design of photochromic materials

for optical data storage and electrooptical switching”. Center for Nonlinear Studies, Los

Alamos National Lab, Los Alamos, NM, June 15, 2008. (non-refereed, invited, local)

38. Masunov A. E. “Toward multiscale simulations of the amyloid self-assembly” 39th Florida

Annual Meeting and Exhibition, Orlando, FL, May 9, 2008. (non-refereed, invited, regional)

39. Masunov A. E. “Development and applications of Density Functional Theory methods for

organic photonic and photovoltaic materials”. 4th Annual Meeting of Florida Society for

Materials Simulation, FSU, Tallahassee, FL, May 6, 2008. (non-refereed, invited, regional)


organic photonic materials”. Department of Chemistry and Biochemistry, Florida State

University, Tallahassee, FL, Mar. 14, 2008. (non-refereed, invited, local)


organic photonic and photovoltaic materials”. Quantum Theory Project, University of Florida

Gainesville, FL, Feb. 13, 2008. (non-refereed, invited, local)

42. Masunov A. E. “First Principles Design of Functional Materials”, Nanotechnology Division,

Locheed Martin; Orlando, FL; Dec. 11, 2007. (non-refereed, invited, local)

43. Masunov A. E. “Density Functional Theory studies of excited states in model photovoltaic

materials”, 3rd Annual Meeting of Florida Society for Materials Simulation, Tampa, June 11,

2007. (non-refereed, invited, regional)

http://oasys2.confex.com/acs/236nm/techprogram/index.html


44. Masunov A. E. “Density Functional Theory studies of excited states in model photovoltaic

materials”, FAME – ACS Florida Section, Orlando, FL; May 11, 2007. (non-refereed,

invited, regional)

45. Masunov A. E. “Atomic and Electronic structure theory in Energy Research”, I2Lab Energy

Research Focus Group, UCF; Orlando, FL; Feb. 19, 2007. (non-refereed, invited, local)

46. Masunov A. E. “Density Functional Theory studies of the ground and excited states”,

Department of Chemistry, South Carolina State University, Columbus, SC; Feb. 16, 2007.


47. Masunov A. E. “Atomic and Electronic structure theory in Biophysics Research”, I2Lab

Biological Systems Research Focus Group, UCF; Orlando, FL; Jan. 12, 2007. (non-refereed,

invited, local)

48. Masunov A. E. “Density Functional Theory studies of the ground and excited states”,

Department of Chemistry, Florida International University, Miami, FL; Dec. 12, 2006. (non-

refereed, invited, local)

49. Masunov A. E. “Atomistic Simulations of Biomolecules and Materials”, UCF Chemistry

Department, Orlando, FL; Sep. 15, 2006. (non-refereed, invited, local)

50. Masunov A. E. “Science based atomistic simulations of biomolecules and materials”, UCF

Institute for Simulations and Training, Orlando, FL; Aug. 28, 2006. (non-refereed, invited,

local)

51. Masunov A. E. “Atomic and Electronic structure theory”, NSTC Retreat, Daytona Beach, FL;

Aug. 17, 2006. (non-refereed, invited, local)

52. Masunov A. E. “Toward rational design of two-photon absorbing fluorescence markers for

bioimaging”, Imaging Sciences Research Forum, UCF, Orlando, FL; June 2, 2006. (non-


53. Masunov A. E. “Density Functional Theory studies of the ground and excited states of

advanced materials”, 2nd Annual Materials Simulation Workshop and Meeting, Orlando, FL;

May 8, 2006. (non-refereed, invited, regional)

54. Masunov A. E. “Density Functional Theory studies of the ground and excited states of

advanced materials”, Fifth Congress of the International Society for Theoretical Chemical

Physics, New Orleans, LA; July 24, 2005. (non-refereed, invited, international)

55. Masunov A. E. “Solvent-induced charge-transfer character of the excited states in

paracyclophane chromophores”, Excited state processes in electronic and bio nanomaterials,

Santa Fe, NM; Aug. 10, 2005. (non-refereed, invited, international)

56. Masunov A. E. “Theoretical study of the effects of solvent environment on photophysical

properties and electronic structure of paracyclophane chromophores”, 5th Southern School on

Computational Chemistry, Jackson, MS; Apr. 8, 2005. (non-refereed, invited, regional)

57. Masunov A. E., “Density Functional Theory studies of the ground and excited states of

molecular materials”. Chemistry Department, University of Alaska, Anchorage, AK, Mar. 12,

2005. (non-refereed, invited, local)


molecular materials”. Department of Chemistry and Biochemistry, University of Maryland,

College Park, MD, Feb. 26, 2005. (non-refereed, invited, local)


molecular materials”. Department of Science, Penn State University, Mont Alto, PA, Feb. 16,

2005 (non-refereed, invited, local)



molecular materials”. Center for Computational Materials Science, Naval Research Lab,

Washington, DC, Feb. 4, 2005 (non-refereed, invited, local)

61. Masunov A. “Density Functional Theory studies of the ground and excited states of

molecular materials”. NanoScience Technology Center, University of Central Florida,

Orlando, FL, Jan. 25, 2005 (non-refereed, invited, local)

62. Masunov A., “Density Functional Theory studies of the ground and excited states of

molecular materials”. Department of Chemistry and Chemical Engineering, South Dakota

Tech, Rapid City, SD, Dec. 15, 2004 (non-refereed, invited, local)


molecular materials”. Chemistry Division, Argonne National Lab, Argonne, IL, May 26,



molecular materials”. Chemistry Department, New Mexico School of Mines and Technology,

Socorro, NM, Jan. 15, 2004 (non-refereed, invited, local)


molecular materials”. Science Department, New Mexico Highlands University, Las Vegas,

NM, Dec. 5, 2003 (non-refereed, invited, local)

66. Masunov A., Tretiak S. “Prediction of two photon absorption properties for large organic

molecules using time-dependent density functional theory”. Excited State Processes in

Electronic and Bio Nano-Materials, Los Alamos National Lab, Los Alamos, NM, Aug. 14,


67. Masunov A. “Prediction of two photon absorption properties with time-dependent density

functional theory”. Arizona Days, Arizona State University, Tucson, AZ, Apr. 10, 2003 (non-


68. Masunov A. “Intermolecular interactions in polymorphs of pharmacophore crystals”. Solid

State Physical Measurements Division, Merck Research Labs, Rahway, NJ, May 3, 2002


69. Masunov A. “Simulations of intermolecular interactions from crystals to biomolecules”.

Theoretical Division, Los Alamos National Lab, Los Alamos, NM, Dec. 12, 2001 (non-


70. Masunov A. “First principles simulations of organic crystal formation”. School of Pharmacy,

University of Kansas, Laurence, KS, May 9, 2001 (non-refereed, invited, local)

Other presentations (since 2003):

1. Rivera-Jacquez, H.J.; Esipova, T.V.; Masunov, A.E.; Vinogradov, S.A. “One- and Two-

Photon Absorption Properties of Phosphorescent π-Extended Porphyrins”, SETCA’2015,

Orlando, FL, May 15, 2015 (Poster, non-refereed, regional)

2. Anderson, D.; Masunov, A. E.; Freidzon, A.Ya.;Bagaturyants, A.A. “Shape of Electronic

Absorption Bands Explained by the Thermal Fluctuations of the Solvent Reaction Field”,

SETCA’2015, Orlando, FL, May 15, 2015 (Poster, non-refereed, regional)

3. Gizzi, A.N.; Masunov, A.E. “Computational study of excited states and interconversion

pathways of carotene-porphyrin-fullerene triad using density functional theory” American

Chemical Society Annual Meeting, Dallas, TX, March 17, 2014 (Poster, non-reviewed,

national).


4. Saha, A.; Gangopadhyay, S.; Nehrkorn, J.; Milazzo, R.; Masunov, A.E.; Waldmann, O.;

Mutka, H.; Abboud, K.A.; Wernsdorfer, W.; Christou, G. “Experimental and computational

studies of polynuclear Mn single-molecule magnets containing alcohol based ligand”

American Chemical Society Annual Meeting, New Orleans, LA, April 07, 2013 (Contributed

talk, non-reviewed, national).

5. Schrems, O.; Ignatov, S.K.; Gadzhiev, O.B.; Masunov, A.E. “Quantum chemical studies of

trace gas adsorption on ice nanoparticles” European Geosciences Union General Assembly

Conference Abstracts 15, 8626, Vienna, Austria, April 12, 2013 (Contributed talk, non-

reviewed, international).

6. Liu, J.; Mikhailov, I. A.; Osaka, I.; Masunov, A. E.; McCullough, R. D.; Zhai, L. “Insight

into how molecular structures of thiophene-based conjugated polymers affect crystallization

behaviors” American Chemical Society Annual Meeting, Aug. 28, 2011 (Contributed talk,

non-reviewed, national).

7. Gangopadhyay, S.; Masunov, A. E. “Prediction of Heisenberg exchange constant and

anisotropy of molecular magnetic complexes using DFT plus U” American Chemical Society

Annual Meeting, Mar 27, 2011 (Contributed talk, non-reviewed, national).

8. Berhanu, W.M.; Masunov, A.E. “Molecular dynamics simulations of the amylin oligomers

for design of aggregation inhibitors” American Chemical Society Annual Meeting, Mar 27,

2011 (Contributed talk, non-reviewed, national).

9. Hirsch-Kuchma, M.; Komanski, C.; Colon, J.; Teblum,* A.; Masunov, A. E.; Alvarado, B.;

Baker, C. “Phosphate Ester Hydrolysis by Cerium Oxide Nanoparticles.” 2nd Annual M. D.

Anderson Cancer Center Orlando Research Symposium, October 29-30, 2009, Orlando, FL

(Poster, non-reviewed, local).

10. Dobrinescu, A., Plamada, A.-V., Masunov, A. E., Khondaker, S. “Quantum chemistry of

quantum dots: effects of ligands and oxidation.” NanoRomania 2009. Iasi, Romania, June 02,

2009 (Poster, non-reviewed, international).

11. Mikhailov, I. A., Masunov, A. E., “Theoretical Photochemistry of the Photochromic

Molecules Based on Density Functional Theory Methods”, 9th International Conference on

Computational Science (ICCS), Baton Rouge, LA, May 25, 2009 (Contributed talk, peer

reviewed, international)

12. Gangopadhyay, S., Inerbaev, T. A., Masunov, A. E., Altilio D., Orlovskaya, N., Mesit, J.,

Guha, R., Sleiti A., Kapat, J. “Density Functional Theory Study of Oxygen Vacancy

Migration and Clustering and Diffusion Coefficient in Barium/Strontium Ferrite/Cobaltite”

Materials Science & Technology 2009 Conference and Exhibition, Pittsburg, PA, Oct. 28,

2009 (Poster, not peer reviewed, national)

13. Mikhailov, I. A., Tafur, S., Belfield, K. D., Masunov, A. E. “Predictions of Two Photon

Absorption profiles using Time-Dependent Density Functional Theory combined with SOS

and CEO formalisms”, 9th International Conference on Computational Science (ICCS),

Baton Rouge, LA, May 26, 2009 (Contributed, peer reviewed, international).

14. Goel S., Masunov A., “Pairwise Spin-Contamination Correction Method and DFT Study of

MnH and H2 Dissociation Curves”, 9th International Conference on Computational Science

(ICCS), Baton Rouge, LA, May 25, 2009 (Contributed, peer reviewed, international).

15. Goel S., Masunov A. E. “Towards Multiscale Simulations of Carbon Nanotube Growth

Process: A Density Functional Theory Study of Transition Metal Hydrides”, 9th International

Conference on Computational Science (ICCS), Baton Rouge, LA, May 25, 2009

(Contributed, peer reviewed, international).


16. Patel, P. D., Masunov, A. E., “Time-Dependent Density Functional Theory Study of

Structure-Property Relationships in Diarylethene Photochromic Compounds.” 9th

International Conference on Computational Science (ICCS), Baton Rouge, LA, May 26,

2009 (Contributed, peer reviewed, international).

17. Gangopadhyay, S., Masunov, A. E., Poalelungi, E., Leuenberger, M. N. “Prediction of

exchange coupling constant for Mn12 molecular magnet using DFT+U.” 9th International

Conference on Computational Science (ICCS), Baton Rouge, LA, May 26, 2009

(Contributed, peer reviewed, international).

18. Patel, P. D., Masunov, A. E. “Density Functional Theory Study of Photodegradation and

Fatigue-Resistance of Photochromic Materials for Optical Switching.” 9th International

Conference on Computational Science (ICCS), Baton Rouge, LA, May 25, 2009 (Poster,

peer reviewed, international).

19. Patel, P. D., Masunov, A. E. “Prediction of Thermal Stability of Photochromic Materials

Used for Optical Switching and Data Storage Applications.” 9th International Conference on

Computational Science (ICCS), Baton Rouge, LA, May 25, 2009 (Poster, peer reviewed,

international).

20. Berhanu, W. Mikre, Mikhailov, I. A., Masunov, A. E. “Are Density Functional Theory

predictions of the Raman spectra accurate enough to distinguish conformational transitions

during amyloid formation?” Florida Annual Meeting and Exposition, Orlando, FL, May 15,

2009 (Poster, regional)

21. Gangopadhyay, S., Inerbaev, T., Masunov, A. E. “First Principle Simulation for

Ba0.5Sr0.5Co0.8Fe0.2O3-δ (BSCF) Promising Solid Oxide Fuel Cell Cathode Material.” Florida

Annual Meeting and Exposition, Orlando, FL, May 15, 2009 (Poster, regional).

22. Gangopadhyay, S., Inerbaev, T., Masunov, A. E., Altilio D., Orlovskaya, N., Mesit, J., Guha,

R., Sleiti A., Kapat, J. “Density Functional Theory and Multiscale Simulations Combined

With Spectroscopic Study of Barium/Strontium Ferrite/Cobaltite (BSCF) as a Promising

Material For Solid Oxide Fuel Cell (SOFC).” 237th ACS National Meeting & Exposition,

Salt lake City, UT, Mar. 25, 2009 (Poster, national).

23. Gangopadhyay, S., Inerbaev, T., Masunov, A. E., Altilio D., Orlovskaya, N., Mesit, J., Guha,

R., Sleiti A., Kapat, J. “Plane wave Density Functional Theory Investigation of Oxygen

Migration Energetics and Vacancy Structure Combined With Spectroscopic Study of

Barium/Strontium Ferrite/Cobaltite (BSCF) as a Promising Material For Solid Oxide Fuel

Cell (SOFC).” 49th International “Sanibel” Symposium, Mar. 02, St. Simon Island, GA,

2009 (Poster, international).

24. Masunov A. E., Goel S. “Potential energy curves for 3-D-transition metal hydrides from

density functional theory”, The 236th ACS National Meeting, Philadelphia, PA, Aug. 20,

2008 (Poster, national).

25. Masunov A. E., Goel S. “Derivation and implementation of the pairwise spin-contamination

correction and application to study potential energy curves for 3-D transition metal hydrides

from BS-DFT”, The 236th ACS National Meeting, Philadelphia, PA, Aug 19, 2008 (Poster,

national).

26. Masunov A. E., Inerbaev T. A., Liu, L., Khondaker, S. I. “Oxygen-Induced Near Infrared

Photoresponse of Annealed CdSe Nanoparticles”. The 236th ACS National Meeting,

Philadelphia, PA, Aug 20, 2008 (Contributed talk, national).

27. Masunov A. E., Mikhailov I. A., Belfield K. D. “Theoretical principles for computational

design of two-photon absorbing photochromic compounds for optical data storage”, Division






of Polymer Chemistry. The 236th ACS National Meeting, Philadelphia, PA, Aug. 21, 2008

(Contributed talk, national).

28. Masunov A. E., Mikhailov I. A., Belfield K. D. “Computational design of the prototype for a

two-photon absorbing photoswitch”, Devision of Computers in Chemistry. The 236th ACS

National Meeting, Philadelphia, PA, Aug. 18, 2008 (Contributed talk, national).

29. Inerbaev T. A., Masunov A. E. “Near infrared photoconductivity in annealed CdSe

Nanopartcles: joint theoretical and experimental study”, 84th Florida Section American

Chemical Society Meeting and Exposition, Orlando, FL, May 9, 2008 (Contributed talk,

national).

30. Mikhailov I., Masunov A. E. “Computational design of two-photon absorbing photochromic

compounds”, 84th Florida Section American Chemical Society Meeting and Exposition,

Orlando, FL, May 9, 2008 (Contributed talk, national).

31. Masunov A. E., Belfield K. D., Tafur S. “Comparison of sum over states (SOS) and coupled

electronic oscillator (CEO) formalisms used for computational design of two-photon

absorbing materials with time-dependent density functional theory”, The 236th ACS National

Meeting, Philadelphia, PA, Aug. 19, 2008 (Poster, national).

32. Masunov A. E. International “Sanibel” Symposium, St. Simon Island, GA, Mar. 1, 2008

(Poster, international).

33. Masunov A. E., Mikhailov I. A., Belfield K. D. “Rational Design of Two-Photon Absorbing

Photochromic Materials for Optical Switching and Data Storage”, 2008 APS March Meeting,

New Orleans, LA, Mar. 12, 2008 (Contributed talk, national).

34. Masunov A. E., Goel S. “Development and Application of Spin Corrected DFT to Potential

Energy Surfaces of Transition Metal Species”, 3rd Annual Meeting of Florida Society for

Materials Simulation, Tampa, FL, June 8, 2007 (Poster, regional).

35. Masunov A. E. “Density Functional Theory Studies of Excited States in Organic Materials”,

FAME (82nd Florida American Chemical Society Meeting and Exposition), Orlando, FL,

May 10, 2007 (Contributed talk, regional).

36. Masunov A. E. Annual Meeting of Florida Society for Materials Simulation, FL, 2007

(Poster, regional).

37. Masunov A. E., Goel S. “Study of pairwise Interaction from the first Principles for

Simulations of Nanotubes/Nanocluster Systems”, SPS Zone 6 meeting, Melbourne, FL, Feb

7, 2007 (Poster, Regional)

38. Masunov A. E. 82nd Florida American Chemical Society Meeting and Exposition

(FAME’06), Orlando, FL, 2006 (4 Posters, regional).

39. Masunov A. E. Annual Meeting of Florida Society for Materials Simulation, FL, 2006, 2007,

2008 (Poster, regional).

40. Masunov A. E. Florida Chapter of the American Vacuum Science and Technology Society,

Orlando, FL, 2006, 2008 (Poster, regional).

41. Masunov A. E. “DFT studies of free radical quenching on ciera nanoparticles”, 46th

International “Sanibel” symposium, St. Simon Island, GA, Feb 28, 2006 (Poster,

international).

42. Masunov A. E. Annual Meeting of the Florida Academy of Sciences, Melbourne, FL, 2006

(Poster, regional).

43. Masunov A. E., Goel S. “Toward Multiscale Simulations of Carbon Nanotube Catalytic

Growth”, I2Lab Forum - UCF Research Showcase, Orlando, FL, May 12, 2006 (Poster,

local).









44. Masunov A. 3rd Conference Excited State Processes in Electronic and Bio Nano-Materials,

Santa Fe, NM, 2005 (Poster, international).

45. Masunov A. 229th ACS National Meeting, San Diego, CA, 2005 (Contributed talk, national).

46. Masunov A., Tretiak S., Hong J., Liu B., Bazan G. “Theoretical study of solvent effects on

electronic structure and spectra of paracyclophane chromophores” The 5th International

Conference on Electroluminescence of Molecular Materials and Related Phenomena (ICEL-

5), Phoenix, AZ, Jan. 17, 2005 (Contributed talk, international).

47. Masunov A. 44th Sanibel Symposium, St. Augustine, FL, Feb. 29, 2004 (Poster,

international).

48. Masunov A. 51th Annual Western Spectroscopy Association Conference, Pacific Grove, CA,

Feb 27, 2004 (Poster, regional).

49. Masunov A. Dynamic Energy Landscapes and Functional Systems, Santa Fe, NM, Apr. 14,

2004 (Poster, international).

50. Masunov A. NSF Summer School on Time-dependent density-functional theory and the

dynamics of complex systems, Santa Fe, NM, 2004 (Poster, international).

51. Masunov A. Conference on Statistical Physics of Macromolecules, Santa Fe, NM, 2004

(Poster, international).

52. Masunov A., Tretiak S. “Predication of two photon absorption of properties for large organic

molecules using time-dependent density functional theory” Annual Meeting of American

Institute of Chemical Engineers, San Francisco, CA, Nov. 17, 2003 (Contributed talk,

national).

53. Masunov A. The XX Southwest Theoretical Chemistry Conference, Lubbok, TX, 2003

(Contributed talk, regional).

54. Masunov A. 43th Sanibel Symposium: St. Augustine, FL, 2003 (Poster, international).

55. Masunov A., Dannenberg J. J. Molecular and Crystal Orbital Studies of Organic Crystal

Formation. 266th ACS National Meeting, New York, NY, Sep. 10, 2003 (Poster, national).

56. Masunov A., Tretiak S. Prediction of two photon absorption properties for large organic

molecules using time-dependent density functional theory. 266th ACS National Meeting, New

York, NY, Sep. 10, 2003 (Poster, national).

57. Masunov A., Tretiak S., Kobko N. “Study of nonlinear optical response in substituted

stilbenes with the time-dependent density functional theory”. Excited State Processes in

Electronic and Bio Nano-Materials, Los Alamos, NM, Aug. 12, 2003 (Poster, national).

58. Masunov A. 12th Conference on Current Trends in Computational Chemistry, Jackson, MS,

2003 (Poster, national).

59. Masunov A. Meeting of the Southeast Theoretical Chemistry Association, Clemson, SC,

2003 (Contributed talk, regional).

60. Masunov A. 35th Midwest Theoretical Chemistry Conference (MWTCC), Ames, IA, 2003

(Contributed talk, regional).

artËm e. masunov€¦ · molecular structure; inorganic chemistry; journal of materials science...

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