David J. Malik, Ph.D.
Chancellor's Professor, Emeritus
Fellow, American Chemical Society (2020)
Chancellor's Professor, Emeritus
Fellow, American Chemical Society (2020)
Our research involves the theoretical description of matter and its interactions with other molecules and with fields. These calculations are aimed at understanding the detailed molecular and atomic processes that ultimately lead to clarifying the nature of chemical reactions. Of espe-cial importance in these processes is the redistribution of energy within and between molecules as well as the stability of the transition states that are formed.
Determination of potential energy surfaces provides a mechanism for the calculation of energy distribution among the different modes. Calculation of potential energy surfaces are often difficult using ab initio methods, but can be supplemented from a variety of experimental measurements including thermodynamic data, molecular beam data, and spectroscopic data. Calculations are effected which fine tune these surfaces so that their reliability can be enhanced. These multi-property surfaces are often useful when used to predict other molecular phenomena of the system. Additional information that can be obtained from these surfaces includes spectroscopic, thermodynamic, and electric properties of molecules. In addition, these methods occasion-ally require the development of numerical methods to solve these problems, or the modification of methods to apply to our systems.
More recent efforts have been directed at elucidating the interactions of matter with electromagnetic radiation. The effects of electric fields can significantly alter the vibrational properties of molecules. These effects are observed in the shifting of energies of vibrational absorp-tions as well as a change in the strength of the absorption through alteration of transition moments. These calculations indicate that some transitions can be nearly completely "turned off" by the appropriate choice of fields. We are also examining the role of electric fields on the stability of van der Waals complexes.
N. D. Lees and D. J. Malik "Accountability and the Role of the Department Chair" in: Academic Chairpersons, The Academic Department: The Cornerstone of Higher Education, Vol. 58, National Issues in Higher Education, Kansas State University, 2008.
D. J. Malik et al. "PLTL Workbook: Principles of Chemistry I" Hayden- McNeil, 2007 edition.
D. J. Malik and N. D. Lees "Global Leadership and the Department Chair" in: The Department Chair: A Resource for Academic Administrators 2004, 14, 1-3.
D. J. Malik and N. D. Lees "Creating External Partnerships to Enhance Department Relevance, Image and Fiscal Stability" in: Academic Chairpersons, The Academic Department: The Cornerstone of Higher Education, Vol. 54, National Issues in Higher Education, Kansas State University, 2004, 12 pp.
D. J. Malik "Peer-led Team Learning in an Urban University" Chinese Journal of Chemical Education 2003, 24, 37-39.
D. J. Malik "Peer Review of Teaching: External Review of Course Content" Innovative Higher Education 1996, 20, 277-286.
N. D. Lees and D. J. Malik "Accountability and the Role of the Department Chair" in: Academic Chairpersons, The Academic Department: The Cornerstone of Higher Education, Vol. 58, National Issues in Higher Education, Kansas State University, 2008.
D. J. Malik et al. "PLTL Workbook: Principles of Chemistry I" Hayden- McNeil, 2007 edition.
D. J. Malik and N. D. Lees "Global Leadership and the Department Chair" in: The Department Chair: A Resource for Academic Administrators 2004, 14, 1-3.
D. J. Malik and N. D. Lees "Creating External Partnerships to Enhance Department Relevance, Image and Fiscal Stability" in: Academic Chairpersons, The Academic Department: The Cornerstone of Higher Education, Vol. 54, National Issues in Higher Education, Kansas State University, 2004, 12 pp.
D. J. Malik "Peer-led Team Learning in an Urban University" Chinese Journal of Chemical Education 2003, 24, 37-39.
D. J. Malik "Peer Review of Teaching: External Review of Course Content" Innovative Higher Education 1996, 20, 277-286.