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Research interests

Theoretical and Computational Chemistry Research in my group seeks to understand the interplay between geometric structure of molecules and solids, their electronic structure, and physicochemical properties.  We are developing new methods and algorithms for finding global minima on potential energy surfaces of molecules and solids. We design new materials with potential applications as energy storage media, new heterogeneous catalysts, and fundamental elements of semiconductor devices. We study elementary chemical processes driven by excess charge. 1. Electron-Driven Acid-Base Chemistry Low energy electrons are responsible for a variety of deleterious effects in biological systems. In the course of collaborative studies with the experimental group of Kit Bowen, we demonstrated that the excess electron attachment to complexes of nucleic acid bases (B) with weak acids (HA) might lead to a barrier-free intermolecular proton transfer: B- + HA --> (BH·)A-. More recently we demonstrated that the radical BH· can trigger strand breaks in DNA, with kinetic barriers smaller than 5 kcal/mol. (NH3+HX)- --> (NH4+…X-)-, where X is a halogen, has recently been studied by us in great detail. Figure 1. Elementary step of intermolecular proton transfer can be triggered by an excess electron. 2. Hierarchical Hydrogen Storage: Hydrogen Clathrates of Ammonia Borane The concept of hierarchical hydrogen storage is illustrated by clathrates built from ammonia borane (AB) and loaded with molecular hydrogen. These materials would have two levels of hydrogen storage: (i) physisorbed H2 and (ii) hydrogen chemically bound in AB. The advantages of these materials would be: (i) fast kinetics of release of physisorbed hydrogen, and (ii) high hydrogen density. We predicted stability of hydrogen clathrates of ammonia borane at ambient pressure and T=77 K.   Figure 2. Hierarchical hydrogen storage in clathrates of ammonia borane: two levels of hydrogen  storage: physisorbed molecular hydrogen (fast rate of release) and hydrogen chemically bound in ammonia borane (slow rate of release). 3. Combinatorial-Computational Methods Over the last few years we have been developing combinatorial-computational methods. The approach involves three steps: (i) combinatorial generation of a library of molecular “suspects”, (ii) determination of “fitness” of each suspect using electronic structure methods, and (iii) extraction of chemical rules from the properties of members of the library. This approach has been used to find the most stable tautomers and conformers of molecules. Figure 3. Search for the most stable conformers of a molecule can be performed using a computational method developed in our group. A user specifies which bonds will be rotated and with which increments and a library of initial structures is automatically created.

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  • 3 Similar Profiles
formic acid Chemical Compounds
Anions Chemical Compounds
Proton transfer Chemical Compounds
Hydrogen Chemical Compounds
Electrons Chemical Compounds
Molecules Chemical Compounds
Ammonia Chemical Compounds
Boranes Chemical Compounds

Co Author Network Recent external collaboration on country level. Dive into details by clicking on the dots.

Research Output 2006 2018

  • 42 Article
  • 3 Conference contribution
  • 1 Literature review
  • 1 Special issue

Assigning a Structural Motif using Spontaneous Molecular Dipole Orientation in Thin Films

Roman, M., Dunn, A., Taj, S., Keolopile, Z. G., Rosu-Finsen, A., Gutowski, M., McCoustra, M. R. S., Cassidy, A. M. & Field, D., 14 Dec 2018, In : Physical Chemistry Chemical Physics. 20, 46, p. 29038-29044 7 p.

Research output: Contribution to journalArticle

formates
dimers
dipoles
thin films
predictions

Non-linear and Non-local Behaviour in Spontaneously Electrical Solids

Roman, M., Taj, S., Gutowski, M., McCoustra, M. R. S., Dunn, A., Keolopile, Z. G., Rosu-Finsen, A., Cassidy, A. M. & Field, D., 14 Feb 2018, In : Physical Chemistry Chemical Physics. 20, 7, p. 5112-5116 5 p.

Research output: Contribution to journalArticle

dipoles
temperature
discontinuity
formates
bears

Electrophilicity of Oxalic Acid Monomer Is Enhanced in the Dimer by Intermolecular Proton Transfer

Keolopile, Z. G., Ryder, M. R., Calzada, B., Gutowski, M., Buytendyk, A. M., Graham, J. D. & Bowen, K. H., 28 Nov 2017, In : Physical Chemistry Chemical Physics. 19, 44, p. 29760-29766 7 p.

Research output: Contribution to journalArticle

Open Access
File
Oxalic Acid
Proton transfer
Dimers
Monomers
Anions
Open Access
File
Deoxycytidine
Conformations
Hydrogen bonds
Gases
Electrons

A Comparative Study of Methanol Adsorption and Dissociation over WO3(001) and ReO3(001)

Ge, Q. & Gutowski, M., 2015, In : Topics in Catalysis.

Research output: Contribution to journalSpecial issue

Open Access
File
Methanol
Adsorption
Adatoms
Dehydrogenation
Oxides

Activities 2012 2012

  • 1 Membership of peer review panel

United States Department of Energy (External organisation)

Gutowski, M. (Chair)
2012

Activity: MembershipMembership of peer review panel