The Multiscale Simulations Laboratory


Director: Artëm E. Masunov

Electronic structure of matter governs atomic and molecular interactions and dynamics, and, eventually, all the properties of the materials and performance of the devices. In principle, it is possible to describe all macroscopic properties and processes based on the first principles of Coulomb interactions between electrons and nuclei. However, such a description must be multiscale in order to be computationally feasible. Different theory levels at the size and time scale require different approximations to remain sufficiently simple. These approximations must be validated and benchmarked against the results of higher theory level. Ideally, parameters of the lower level model should be derived from the results of more detailed description. This philosophy is known as "The Right Answer for the Right Reason" and it lays the grounds for our approach to Theory and Modeling of Nanosystems, Materials, and Biomolecules. Our research is application-driven, and includes method development when needed.

The Research Team

Dr. Ivan Mikhaylov (Ivan.Mikhaylov-at-gmail.com)
Research Assistant Professor
Group Leader, Organic Materials


Dr. Talgat M. Inerbaev (Inerbaev-at-yahoo.com)
System Administrator & Postdoctoral Associate
Group Leader, Inorganic Materials


Dr. James P. Ritchie (jim.multi-at-gmail.com)
Senior Researcher


Dr. Kyrill Suponitsky (Kirshik-at-yahoo.com)
Visiting Senior Researcher
Hyperpolarizability in molecules and solids


Shruba Gangopadhyay (Shruba-at-ucf.edu)
PhD candidate
Vacancy diffusion in solids, Bond Length Alternation at DFT+U theory level, Molecular Magnets


Satyender Goel (SGoel-at-ucf.edu)
PhD candidate
Transition metal systems, Spin contamination correction schemes


Pansy Patel (PDPatel-at-ucf.edu)
PhD candidate
Photochemistry, kinetics, DNA/drug interactions


Workalemahu Mikre B. (wgberhanu-at-gmail.com)
PhD student
Peptide conformations, drug polymorphism


Sergiy Kaim (S.Kaim-at-live.com)
PhD student
Nonlinear Optical Property predictions, secondary bonding


Richard A. Day (Day.Richard-at-yahoo.com)
Density Functional Theory in plane-wave basis


Andrew Levenson (Andrew.Levenson-at-gmail.com)
Symmetry breaking in cyanine dyes


Vistors and Past Team Members

Andrew Teblum (2008 REU Student)


Prof. Tzvetelin Iordanov (visiting professor, GSWSU, Georigia)


Eliza Poalelungi (summer intern, Alexandru Ioan Cuza University, Romania)


Prof. Nedialka Iordanova (visiting professor, GSWSU, Georigia)


Eugenia Vinogradova (2009 Visiting scholar, UCF Education)


Jaruwan Mesit (summer intern, UCF Computer Science, Orlando)


Ivan Schoop (2007/2008 summer intern, Hunter College High School, New York City)


Alexandra Dobrinescu (2007 summer intern, Alexandru Ioan Cuza University, Romania)


Andrei-Valentin Plamadã (2007 summer intern, Alexandru Ioan Cuza University, Romania)


Sergio Tafur (M.S. Physics, 2007)


Dr. Lesya Borowska (2007 visiting scholar, now: University of Bonn, Germany)


Dr. Sacha Gomez Monivas (2006/07 visiting scholar, now: Universidad Autónoma de Madrid, Spain)


Dr. Dmytro Luzhbin (2006 visiting scholar, now: Research Center for Applied Sciences, Taiwan)


Rohit Agrwal (2006 rotation student)


Sujit Kootala (2006 rotation student)


Lisa Batsch (2006 summer intern, UCF Computer Science, Orlando)


Prof. Sergei Vyboischikov (2005 visiting professor, Universidad de Gerona, Spain)


Prof. Olga Gladkikh (2006 visiting professor, Ballarat University, New Zealand)



  • May 04, 2009 — Artem delivers invited talk at Byrd Alzheimer Institute Research Symposium in Clearwater, FL
  • Apr. 22, 2009 — Satyender is awarded "Order of Pegasus", the highest student award at UCF.
  • Apr. 02, 2009 — James "Jim" P. Ritchie joined the Lab as Senior Researcher. He will be working on J-aggregates project
  • Feb. 03, 2009 — Richard published his first paper (#45 in the list below).
  • Jan. 31, 2009 — Satyender wins internship at Los Alamos National Lab.
  • Jan. 23, 2009 — Pansy is elected Student Lead for the NanoFlorida™ 2009 Conference of NanoScience Technology Society Student Body at UCF.
  • Jan. 23, 2009 — Andrew T. is elected the treasurer NanoScience Technology Society Student Body at UCF.
  • Dec. 02, 2008 — Satyender published his first paper (#38 in the list below)
  • Aug. 24, 2008 — Satyender receives Chemical Computing Group Excellence Award at American Chemical Society fall 2008 National meeting in Philadelphia. The award is sponsored by Division of Computers in Chemistry (ACS COMP). Read more.
  • Aug. 24, 2008 — Artëm receives Hewlett-Packard Outstanding Junior Faculty Award at American Chemical Society fall 2008 National meeting in Philadelphia. The award is sponsored by Division of Computers in Chemistry (ACS COMP). Read more.

2009 Publications

51. Patel, P.D. Mikhailov, I., 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.; Submitted, 2009

50. Patel, P.D. Masunov, A.E. Theoretical Study of Structure-Property Relationships in Diarylethene Photochromic Compounds: 1. Bond Lengths Alternation and Absorption Spectra". J. Phys. Chem.; Accepted, 2009

49. 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.; Submitted, 2009

48. Belfield, K., Bondar, M., Hernandez, F., Masunov, A.E., Mikhailov, I., Morales,I., Przhonska, O., Yao, Sh. Two-photon absorption properties of new fluorene-based singlet oxygen photosensitizers. J. Phys. Chem. A.; 113(11), 4706-4711, 2009

47. Vincent, A., Babu, S., Heckert, E, Dowding, J., Hirst, S., Inerbaev, T., Self, W., Reilly, C. Masunov, A., and Seal, S. Protonated nanoparticle surface governing ligand tethering and cellular targeting. ACS Nano; Submited 2009

46. Inerbaev, T., Masunov, A.E., Khondaker, S., Dobrinescu, A., Plamadã, A.-V., Kawazoe,Y. Quantum chemistry of quantum dots: effects of ligands and oxidation. J. Chem. Phys.; Accepted, 2008.

45. Babu, S., Thanneeru, R., Inerbaev, T., Day, R., Masunov, A.E, Schulte, A. and Seal, S. Dopant mediated oxygen vacancy tuning in ceria nanoparticle. Nanotechnology; 20(8): 085713, 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. Chem. Phys., Accepted, 2009

43. Teblum A., Iordanova N, Seal S., Masunov A.E. Theoretical Investigation of Reactive Oxygen Species Deactivation on the Surface of Ceria Nanoparticle. J. Catalysis.; In preparation

42. Mikhailov I.A., Belfied K.D., Masunov A.E. DFT-Based Methods in the Design of Two-Photon Operated Molecular Switches. J. Phys. Chem. A.; Accepted 2009

41. Toro C., Boni L., 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. Submitted, 2009

40. Gangopadhayay, S., Masunov, A.E., Inerbaev, T., Orlovskaya, N., Structural Characterization combined with the First Principles Simulations of Barium/Strontium Ferrate/Cobaltate as a Promising Material for SOFC. ASC Functional Materials; Submitted 2009

2008 Publications

39. 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): 10405-12, 2008

38. Goel S., Masunov A.E. Dissociation Curves for Transition Metal Hydrides from Density Functional Theory with spin contamination correction J. Chem. Phys., 129(21): 214302, 2008

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

35. Suponitsky K.Yu., Tafur S., Masunov A.E. Applicability of Hybrid DFT Methods for Calculation of Molecular Hyperpolarizability. J. Chem. Phys., 129(4): 044109, 2008

34. 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

33. Toro C., Boni L., 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. Toro C., Thibert A., Boni L., Masunov A. E., Hernandez F. E., Unexpected Fluorescence Emission of Disperse Red 1 in Solution at Room Temperature J. Phys. Chem. B; 112(3); 929-937, 2008

All-Time Hits

27. 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. Times cited: 71

25. Masunov A., Lazaridis T. Potentials of mean force between ionizable amino acid side chains in water. J. Am. Chem. Soc. 125(7): 1722-30, 2003. Times cited: 65

20. 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): 4737-40, 2001. Times cited: 107

19. Masunov A., Dannenberg J.J. Theoretical study of urea and thiourea. 2. Chains and ribbons. J. Phys. Chem. B. 104(4): 806-10, 2000. Times cited: 65

17. 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):7083-6, 1999. Times cited: 67

16. Masunov A., Dannenberg J.J. Theoretical study of urea. I. Monomers and dimers. J. Phys. Chem. 103(1):178-184, 1999. Times cited: 54

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