研究领域

theoretical chemistry computer simulations molecular dynamics computational spectroscopy reactions in aqueous solutions

Professor Iftimie and his group develop new computational methods and software that can be used to reliably probe little-known complex structures and reaction mechanisms in liquids and solids.

近期论文

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T. Sandu, Athanasios Chantis and R. Iftimie, "Spin tunneling through an indirect barrier: Tight-binding calculations", Phys. Rev. B, in press. R. Iftimie and M. Tuckerman, “The molecular origin of the “continuous” infrared absorption in aqueous solutions of acids: a computational approach”, Angewandte Chemie International Edition 45, (2006) 1144-1147. R. Iftimie, P. Mináry and M. E. Tuckerman, “Ab initio molecular dynamics: Concepts, recent developments, and future trends”, Proc. Natl. Acad. Sci. USA 102, (2005) 6654-6659. R. Iftimie and M. Tuckerman, “Decomposing the total IR spectra of aqueous systems into solute and solvent contributions: a computational approach using maximally-localized Wannier orbitals”, J. Chem. Phys. 122, (2004) 214508 1-11. J. W. Thomas, R. Iftimie and M. E. Tuckerman, “Field theoretic approach to dynamical orbital localization in ab initio molecular dynamics”, Phys. Rev. B 69, (2004) 125105 1-17. Y. A. Mantz, H. Gérard, R. Iftimie and G. Martyna, “Isomerization of a peptidic fragment studied theoretically in vacuum and in explicit water solvent at finite temperature”, J. Am. Chem. Soc. 126, (2004) 4080-4082 R. Iftimie, J. W. Thomas and M. E. Tuckerman, “On-the-fly localization of electronic orbitals in Car-Parrinello molecular dynamics”, J. Chem. Phys. 120, (2004) 2169-2181 R. Iftimie, D. Salahub and J. Schofield, “An efficient Monte Carlo method for calculating ab initio transition state theory reactions in solution”, J. Chem. Phys. 119, (2003) 11285-11297 R. Iftimie and J. Schofield, “The separation of quantum and classical behavior in proton transfer reactions: Implications from studies of secondary kinetic isotope effects”, Int. J. Quant. Chem. 91, (2003) 404-413 P. Raybaud, M. Digne, R. Iftimie, W. Wellens, P. Euzen and H. Toulhoat, “Morphology and surface properties of boehmite (γ-AlOOH): A density functional theory study”, J. Catalysis 201, (2001) 236-246 R. Iftimie and J. Schofield, “Efficient ab initio sampling methods in rate constant calculations for proton-transfer reactions”, J. Chem. Phys. 114, (2001) 6763-6773 R. Iftimie, D. Salahub, D. Wei and J. Schofield, “Using a classical potential as an efficient importance function for sampling an ab initio potential”, J. Chem. Phys. 113, (2000) 4852-4862