Slipchenko, Lyudmila - Purdue University

个人简介

B.S., 1998, Moscow Institue of Physics and Technology, Russia; M.S. 2000, Moscow Institute of Physics and Technology, Russia; Ph.D, 2005, Univeristy of Southern California.

研究领域

The goal of our research program is to understand the fundamental laws that control chemistry in the condensed phase, using quantum chemistry tools. The environment can affect chemical processes in different ways. For example, a solvent may completely change the character of the electronic states of a solute and create new, so called charge transfer-to-solvent states. This occurs, for example, when iodide anion is solvated in water. On the other hand, the protein environment does not create new electronic states in the retinal chromophore in visual rhodopsin, but modifies the potential energy surfaces of the chromophore states and the coupling between them. Thus, it is often unclear if we can think about molecular electronic states as just being perturbed by the solvent, or if we need to completely depart from the gas phase picture even for qualitative understanding. Additional complexity arises when dynamics comes into play, since solvent relaxation may occur in different time scales and by different pathways, often resulting in controversial spectroscopic signatures. While these are fundamental phenomena, their understanding can lead to practical ways of controlling chemistry in the condensed phase. Theoretical modeling of a chemical process in solution or on a surface is challenging due to the dramatic increase in the number of degrees of freedom of the combined system, exacerbated by the complexity and diversity of the underlying mechanisms and pathways. This makes computer simulations very demanding. In our group, we develop robust computational tools that will facilitate accurate and revealing investigations of chemical and biological processes in an environment. In particular, we plan to combine state-of-the-art ab initio excited state methods in the equation-of-motion coupled-cluster (EOM-CC) family and the sophisticated model potential called the effective fragment potential (EFP) method in a novel and efficient hybrid QM/MM (quantum mechanics/molecular mechanics) method (see Fig. 1). By using this new technique, we will be able to investigate a broad range of intriguing chemical and biological processes in which solvent effects are crucial and which are also of practical importance. For example, in the photocycle of the photoactive yellow protein (PYP) we will examine how the protein environment directs and constrains the photoisomerization in the PYP chromophore. Another class of problems for which solvent effects are crucial is related to environmental pollution. We will investigate the possibility of industrial usage of zeolite cages for selective hydrocarbon oxidation. This would significantly decrease the environmental burden by eliminating the waste and high-energy losses, which currently accompany industrial production of partially oxidized hydrocarbons. We are also fascinated by recent developments in the field of molecular electronics, and would like to learn how the electronic structure and conductivity in organic conjugated polymers is related to their morphology.

近期论文

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Y. Shao, Z. Gan, E. Epifanovsky, A.T.B. Gilbert, and 153 others Advances in molecular quantum chemistry contained in the Q-Chem 4 program package . Mol. Phys. (2014) DOI:10.1080/00268976.2014.952696 B. Nebgen and L.V. Slipchenko Vibronic Coupling in Asymmetric Bichromophores: Theory and Application to Diphenylmethane-d5 . J. Chem. Phys. 141 (2014) DOI:10.1063/1.4896561 N. Pillsbury, N. Kidwell, B. Nebgen, L.V. Slipchenko, K. Douglass, J. Cable, D. Plusquellic, and T. Zwier Vibronic Coupling in Asymmetric Bichromophores: Experimental Investigation of Diphenylmethane-d5 . J. Chem. Phys. 141 064316 (2014) DOI:10.1063/1.4892344 G. Hoffman, P.K. Gurunathan, J. Francisco, and L.V. Slipchenko Excited states of OH-(H2O)n clusters for n = 1-4: An ab initio study . J. Chem. Phys. 141 104315 (2014) DOI:10.1063/1.4894772 J. Anglada, G. Hoffman, L.V. Slipchenko, M. Martins-Costa, M.F. Ruiz-Lopez, J. Francisco, The Atmospheric Significance of Water Clusters and Ozone-Water Complexes . J. Phys. Chem. A 117 (40) 10381-10396 (2013) DOI:10.1021/jp407282c N. Kidwell, N. Reilly, B. Nebgen, D. Mehta-Hurt, R. Hoehn, D. Kokkin, M. McCarthy, L.V. Slipchenko, T. Zwier Jet-cooled Spectroscopy of the a-Methylbenzyl Radical: Probing the State-Dependent Effects of Methyl Rocking Against a Radical Site . J. Phys. Chem. A 117 (50) 13465-13480 (2013) DOI:10.1021/jp406945u I.A. Kaliman and L.V. Slipchenko LIBEFP: A new parallel implementation of the effective fragment potential method as a portable software library . J. Comp. Chem. 34 (26) 2284-2292 (2013) DOI:10.1002/jcc.23375 M.S. Gordon, Q.A. Smith, P. Xu, L.V. Slipchenko Accurate First Principles Model Potentials for Intermolecular Interactions . Annu. Rev. Phys. Chem. 64 553-78 (2013) PDF DOI:10.1146/annurev-physchem-040412-110031 D. Ghosh, D. Kosenkov, V. Vanovschi, J.C. Flick, I. Kaliman, Y. Shao, A.T.B. Gilbert, A.I. Krylov, and L.V. Slipchenko Effective Fragment Potential method in Q-Chem: A guide for users and developers . J. Comp. Chem. 34 (12), 1060-1070 (2013) PDF DOI:10.1002/jcc.23223 M.C. Green, D.G. Fedorov, K. Kitaura, J.S. Francisco, and L.V. Slipchenko Open-Shell Pair Interaction Energy Decomposition Analysis (PIEDA): Formulation and Application to the Hydrogen Abstraction in Tripeptides . J. Chem. Phys. 138, 074111 (2013) PDF DOI:10.1063/1.4790616 B. Nebgen, F.E. Emmert III, L.V. Slipchenko Vibronic Coupling in Asymmetric Bichromophores: Theory and Application to Diphenylmethane . J. Chem. Phys. 137, 084112 (2012) PDF DOI:10.1063/1.4747336 B.M. Rankin, M. D. Hands, D. S. Wilcox, L.V. Slipchenko, and D. Ben-Amotz Interactions Between Halide Anions and a Molecular Hydrophobic Interface . Faraday Disc., 160, 255-270 (2013) PDF DOI:10.1039/C2FD20082A J.C. Flick, D. Kosenkov, E.G. Hohenstein, C.D. Sherrill, and L.V. Slipchenko Accurate Prediction of Non-covalent Interaction Energies with the Effective Fragment Potential method: Comparison of Energy Components to Symmetry-Adapted Perturbation Theory for the S22 Test Set . J. Chem Theory Comp. 8 (8), 2835Р2843 (2012) PDF DOI:10.1021/ct200673a Q.A. Smith, K. Ruedenberg, M.S. Gordon, L.V. Slipchenko The dispersion interaction between quantum mechanics and effective fragment potential molecules. J. Chem. Phys. 136, 244107 (2012) PDF DOI:10.1063/1.4729535 M.S. Baranov, K. A. Lukyanov, A.O. Borissova, J. Shamir, D. Kosenkov, L.V. Slipchenko, L.M. Tolbert, I.V. Yampolsky, and K.M. Solntsev Conformationally Locked Chromophores as Models of Excited-State Proton Transfer in Fluorescent Proteins . J. Am. Chem. Soc., 134 (13), 6025-6032 (2012) PDF DOI:10.1021/ja3010144 S.J. Thompson, F.L. Emmert III, L.V. Slipchenko Effects of Ethynyl Substituents on Electronic Structure of Cyclobutadiene . J. Phys. Chem. A, 116, 3194-3201 (2012) PDF DOI:10.1021/jp2099202 M. Hands and L.V. Slipchenko Intermolecular Interactions in Complex Liquids: Effective Fragment Potential Investigation of Water-tert-Butanol Mixtures . J. Phys. Chem. B, 116, 2775-2786 (2012) PDF DOI:10.1021/jp2077566 K.P. Gierszal, J.G. Davis, M.D. Hands, D.S. Wilcox, L.V. Slipchenko, and D. Ben-Amotz pi-Hydrogen Bonding in Liquid Water . J. Phys. Chem. Lett., 2 (22), 2930-2933 (2011) PDF DOI:10.1021/jz201373e W. James, E. Buchanan, C. Mueller, J. Dean, D. Kosenkov, L.V. Slipchenko, L. Guo, A. Reidenbach, S. Gellman, T. Zwier Evolution of Amide Stacking in Larger ?-Peptides: Triamide H-Bonded Cycles . J. Phys. Chem. A, 115, 13783-13798 (2011) PDF DOI:10.1021/jp205527e Q.A. Smith, M.S. Gordon, and L.V. Slipchenko Effective Fragment Potential Study of the Interaction of DNA Bases. J. Phys. Chem. A, 115, 11269-11276 (2011) PDF DOI:10.1021/jp2047954