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个人简介
Dr. Schenter's research focuses on the development of statistical mechanical techniques to better understand molecular interactions and molecular processes in complex condensed-phase systems. An important component of this work is the development of new simulation capabilities. These are associated with quantum statistical mechanical sampling for the calculation of free energies and rate constants, and the calculation of approximate quantum mechanical dynamics. Efforts are underway to develop statistical mechanical techniques and procedures to take advantage of improved descriptions of molecular interaction, such as those obtained from ab initio electronic structure calculations to construct improved effective interaction potentials for large-scale condensed-phase simulations. It is a continuing challenge to understand how to transfer molecular detail into simulation procedures to evaluate molecular processes and to calculate observable properties. These procedures must be characterized with well-defined assumptions so their results can be systematically improved. Another effort is the interpretation of experimental measurements. As novel experimental techniques are developed, such as single-molecule spectroscopy, the connection to the molecular scale and molecular interaction is achieved through statistical mechanical simulation. Current applications are focused on aqueous solutions, which are relevant to U.S. Department of Energy programs in contaminant fate and transport and waste processing.
Dr. Schenter's major research accomplishments have been the study of the quantum statistical mechanical effects on activated chemical reactions, the study of the quantum statistical mechanics of materials and clusters, and the development of a new molecular approach for homogeneous vapor-phase nucleation.
Research Interests
Influence of solvent on chemical reactions
Quantum mechanical description of activated rate processes in complex systems
Quantum statistical mechanics of materials and clusters
Influence of collective polarization on spectroscopy and molecular interaction
Simulation of aqueous/mineral interfaces
Models of molecular interaction
Dr. Schenter's major research accomplishments have been the study of the quantum statistical mechanical effects on activated chemical reactions, the study of the quantum statistical mechanics of materials and clusters, and the development of a new molecular approach for homogeneous vapor-phase nucleation.
Research Interests
Influence of solvent on chemical reactions
Quantum mechanical description of activated rate processes in complex systems
Quantum statistical mechanics of materials and clusters
Influence of collective polarization on spectroscopy and molecular interaction
Simulation of aqueous/mineral interfaces
Models of molecular interaction
研究兴趣
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JOURNAL OF COLLOID AND INTERFACE SCIENCE (2023): 326-339
JOURNAL OF PHYSICAL CHEMISTRY Cno. 5 (2023): 2741-2752
Mohammadhasan Dinpajooh, Elisa Biasin, Christopher J. Mundy,Gregory K. Schenter,Emily T. Nienhuis,Sebastian T. Mergelsberg,Chris J. Benmore,John L. Fulton,Shawn M. Kathmann
arXiv (Cornell University) (2023)
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The journal of physical chemistry. Ano. 25 (2023): 5458-5469
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Chemical communications (Cambridge, England)no. 69 (2023): 10400-10403
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The journal of physical chemistry lettersno. 30 (2023): 6743-6748
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