The Multiscale Materials Modeling Laboratory

Teaching: CHM2045C; OSE3940; Research: NEWS; Past Projects; Updated CV; Publications:2008; 2009; 2010; 2011; 2012; 2013

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. Description at different levels of the size and time scale requires different approximations to be sufficiently simple. These approximations need to be validated and benchmarked against the results of more detailed description level. Ideally, parameters of the next level model should be derived from the results of more detailed description. This philosophy is sometimes referred to as "The Right Answer for the Right Reason" and it lays the ground of our approach to Theory and Modeling of Nanosystems, Biomolecules, and Materials. Our research is application-driven, but includes methodological development when necessary.


Artem Masunov at enGrant Scientific

The Research Team

Hevtor J. Rivera-Jacquez (
Graduate Student
Nonlinear Optical and BioMaterials


Alumni and Vistors

Eugene Jucov (2013 GRA Intern)


Dmitry Frolov (2013 GRA Intern)


Alicia Gizzi (2013 REU Student)


Iffat Nayyar (2009-2013 PhD Student)


Workalemahu Mikre Berhanu (2007-2011 PhD Student, now: Postdoctoral Associate at Oklahoma State University)


Jacob Powell (2011 Rotation PhD student)


Shannon Sullivan (2011 REU Student)


Shruba Gangopadhyay (2005-2011 PhD Student, now: Engineer at IBM Research - Almaden)


Angel Crotty (2009-2010 Undergraduate Student)


Dr. Ivan Mikhaylov (2007-2010 Postdoctoral Associate)


Satyender Goel (2006-2010 PhD Student, now: Postdoctoral Associate at Northwestern University)


Pansy Patel (2006-2010 PhD Student, now: Postdoctoral Associate at Yale University and Gaussian Inc.)


Dr. James P. Ritchie (2009-2010 Postdoctoral Associate)


Dr. Andreij Gerasov (2009 Visiting Researcher, Institute of Organic Chemistry, National Academy of Sciences, Kiev, Ukraine)


Stephanie Locks (2009 HS Intern)


Dr. Kyrill Suponitsky (2003-2009, Visiting Senior Researcher, Institute for Organoelement Compounds)


Nicholas Lougheed (2009 Undergraduate Student)


Andrew Levenson (2007-2009 Undergraduate Student)


Dr. Talgat M. Inerbaev (2007-2009 Postdoctoral Associate and System Administrator, now: Assistant Professor, Gumilev State University, Astana, Kazakhstan)


Richard A. Day (2006-2007 Undergraduate Student)


Sergiy Kaim (2009 Rotation Graduate Student, UCF Physics)


Andrew Teblum (2007-2009 Undergraduate Student)


Eugenia Vinogradova (2009 Visiting Scholar)


Prof. Tzvetelin Iordanov (2008 Visiting Professor, GSWSU, Georigia)


Eliza Poalelungi (2008 Undergraduate Summer Intern, Alexandru Ioan Cuza University, Romania)


Prof. Nedialka Iordanova (2008 Visiting Professor, GSWSU, Georigia)


Jaruwan Mesit (2007/8 Graduate Student, UCF Computer Science, Orlando)


Ivan Schoop (2007/8 HS Summer Intern, Hunter College High School, New York City)


Alexandra Dobrinescu (2007 Undergraduate Summer Intern, Alexandru Ioan Cuza University, Romania)


Andrei-Valentin Plamadã (2007 Undergraduate 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 Postdoctoral Associate, now: Universidad Autónoma de Madrid, Spain)


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


Rohit Agrwal (2006 Rotation Graduate student)


Sujit Kootala (2006 Graduate student)


Lisa Batsch (2006/7 Graduate student, UCF Computer Science, Orlando)


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


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


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: 109

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: 97

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: 159

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: 98

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: 87

16. Masunov A., Dannenberg J.J. Theoretical study of urea. I. Monomers and dimers. J. Phys. Chem. 103(1):178-184, 1999. Times cited: 77