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Jacek Klos

Assistant Research Professor

Department of Chemistry & Biochemistry

University of Maryland, College Park, MD 20742

Office: CHM 2224 B, Tel: 301-405-1384, Email: jklos@umd.edu

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About Me

Jacek Klos

I am currently an Assistant Research Professor in the Department of Chemistry and Biochemistry, University of Maryland. I am working in the groups of Prof. Millard Alexander in the area of theoretical/computational Physical Chemistry of small gas phase molecules and Prof. Yu-Huang Wang with a focus on modeling carbon nanostructures. My research involves state-of-the-art electronic structure calculations of potential energy surfaces (PESs) for various atom/molecule complexes that contain radicals. My developed PESs are then used in quantum scattering calculations of relevance in molecular spectroscopy, cold-atom collisions, and astrophysical chemistry. Recently, I have initiated first-principles density functional theory (DFT) calculations on relatively large carbon nanostructures (hundreds up to thousands of atoms).

Academic Experience

Department of Chemistry & Biochemistry, University of Maryland, College Park, MD 20742 USA

Assistant Research Professor in Prof. Millard Alexander's group

  • Research in the field of ab initio calculations and dynamics of open-shell systems, preparation of manuscripts for publications.
  • Developed potential energy surfaces for ground and excited states of SO2 molecule for NASA Astrobiology project.
  • Developed and modeled potential energy surfaces for OH and NO radicals (both ground X and excited A states) with rare gases and hydrogen molecule.
  • Spectra and scattering simulations, collaborations with two experimental groups, laser and carbon nanotubes groups.
  • Developed, from scratch, and taught computational chemistry course (CHEM-688). Installed WebMO Pro servers and linked with Gaussian computational engine software.

Department of Chemistry & Biochemistry, University of Maryland, College Park, MD 20742 USA

Postdoctoral Research Associate in Prof. Millard Alexander's group

  • Research in the field of ab initio calculations and dynamics of open-shell systems.
  • Taught physical chemistry laboratory course (CHEM-484).

Department of Chemistry, Oakland University, Rochester Hills, MI 48309 USA

Postdoctoral Research Scholar in Prof. Malgorzata Szczesniak's group

  • Developed potential energy curves for transition metal atoms with He atom.
  • Ab initio calculations of tensor polarizabilities of transition metal atoms.

Department of Physical Chemistry, Complutense Universidad, Madrid, Spain

Postdoctoral Research Fellow in Prof. Javier Aoiz's group

  • Quantum and quasi-classical calculations of rare gas with NO.
  • Calculation of inelastic cross sections for OH-HCl system.

Institute of Theoretical Chemistry, University of Nijmegen, Nijmegen, The Netherland

Postdoctoral Research Fellow in Prof. Ad van der Avoird's group

  • Developed quantum dynamics for F, Cl, Br-H2 complexes.
  • Calculation of bound states for Cl-HCl system.

Education

Department of Chemistry, University of Warsaw, Warsaw, Poland

October 1997 - December 2001

Ph. D. in Chemistry

Department of Chemistry, University of Warsaw, Warsaw, Poland

October 1992 - June 1997

Master of Science Degree

Technical Chemical High School, Warsaw, Poland

May 1987 - June 1992

Technical Diploma of Analytical Chemist

Selected publications

(Download Full List of Publications)

Publications in high-impact journals

  1. J. B. Kim, M. L. Weichman, T. F. Sjolander, D. M. Neumark, J. Kłos, M. H. Alexander, and D. E. Manolopoulos "Spectroscopic observation of resonances in the F+H2 reaction" Science 349, 510 (2015)

  2. E. Lavert-Ofir, Y. Shagam, A. B. Henson, S. Gersten, J. Kłos, P. S. Żuchowski, J. Narevicius, and E. Narevicius "Observation of the isotope effect in sub-kelvin reactions", Nature Chemistry 6, 332 (2014)

  3. C. J. Eyles, M. Brouard, C.-H. Yang, J. Kłos, F. J. Aoiz, A. Gijsbertsen, A. E. Wiskerke, S. Stolte "Interference structures in the differential cross-sections for inelastic scattering of NO by Ar", Nature Chemistry 3, 597 (2011)

Recent publications

  1. J. Kłos, M. H. Alexander, Q. Ma and P. Dagdigian "The interaction of NO(X) with H2: Ab initio potential energy surfaces and bound states" J. Chem. Phys. 146, 114301 (2017)

  2. B. Jiang, P. Kumar, J. Kłos, M. H. Alexander, B. Poirier and H. Guo "First-principles C band absorption spectra of SO2 and its isotopologues" J. Chem. Phys. 146, 154305 (2017)

  3. J. Kłos, M. Kim, YH. Wang and M. H. Alexander "Chemical Control and Spectral Fingerprints of Electronic Coupling in Carbon Nanostructures" J. Phys. Chem. C 120,29476 (2016)

Astrochemistry of Intestellar Media

  1. S. Gómez-Carrasco, B. Godard, F. Lique, N. Bulut, J. Kłos et al. "OH+ in astrophysical media: state-to-state formation rates, Einstein coefficients and inelastic collision rates with He" The Astrophysical Journal 794, 33 (2014)

  2. M.-L. Dubernet, M. H. Alexander, Y. A. Ba, N. Balakrishnan, C. Balanća, C. Ceccarelli, J. Cernicharo, F. Daniel, F. Dayou, M. Doronin, F. Dumouchel, A. Faure, N. Feautrier, D. R. Flower, A. Grosjean, P. Halvick, J. Kłos, F. Lique et al. "BASECOL2012: A collisional database repository and web service within the Virtual Atomic and Molecular Data Centre (VAMDC)" Astronomy & Astrophysics 553, A50 (2013)

  3. M. Agúndez, J. Cernicharo, M. Guélin, C. Kahane, E. Roueff, J. Kłos et al. "Astronomical identification of CN-, the smallest observed molecular anion" Astronomy & Astrophysics, 517, L2, 1-5 (2010)

Cold Atoms and Molecules

  1. J. J. Kay, J. Kłos, M. H. Alexander, K. E. Strecker and D. W. Chandler "Cold atoms by kinematic cooling" Phys. Rev. A, 82, 032709 (2010)

  2. T. V. Tscherbul, T. A. Grinev, H.-G. Yu, A. Dalgarno, J. Kłos, Lifang Ma, and Millard H. Alexander "Cold collisions of polyatomic molecular radicals with S-state atoms in a magnetic field: An ab initio study of He + CH2(X) collisions'' J. Chem. Phys. 137, 104302 (2012)

  3. M. Kirste, L. Scharfenberg, J. Kłos, F. Lique, M. H. Alexander, G. Meijer, and S. Y. T. van de Meerakker "Low-energy inelastic collisions of OH radicals with He atoms and D2 molecules'' Phys. Rev. A, 82 042717 (2010)

Reaction dynamics

  1. M. Warehime, J. Kłos, and M. H. Alexander "A finite-element visualization of quantum reactive scattering. II. Nonadiabaticity on coupled potential energy surfaces" J. Chem. Phys. 142, 034108 (2015)

  2. A. Li, H. Guo, Z. Sun, J. Kłos and M. H. Alexander "State-to-state quantum dynamics of the F + HCl (v = 0, j = 0) -> HF(v', j') + Cl reaction on the ground state potential energy surface'' Phys. Chem. Chem. Phys. 15 15347-15355 (2013)

  3. J. Kłos, F. Lique, M. H. Alexander and P. J. Dagdigian "Theoretical determination of rate constants for vibrational relaxation and reaction of OH(X,v=1) with O(3P) atoms" J. Chem. Phys. 129, 064306 (2008)

Inelastic scattering of radicals in the gas phase

  1. H. C. Schewe, Q. Ma, N. Vanhaecke, X. Wang, J. Kłos, M. H. Alexander, S. Y. T. van de Meerakker, G. Meijer, A. van der Avoird, and P. J. Dagdigian "Rotationally inelastic scattering of OH by molecular hydrogen: Theory and experiment" J. Chem. Phys. 142, 204310 (2015)

  2. S. Marinakis, I. L. Dean, J. Kłos and F. Lique "Collisional excitation of CH(X) by He: new ab initio potential energy surfaces and scattering calculations" Phys. Chem. Chem. Phys. 17, 21583 (2015)

  3. J. H. Lehman, M. I. Lester, J. Kłos, M. H. Alexander, P. J. Dagdigian, D. Herràez-Aguilar, F. J. Aoiz, M. Brouard, H. Chadwick, T. Perkins, and S. A. Seamons "Electronic Quenching of OH(A) Induced by Collisions with Kr Atoms" J. Phys. Chem. A 117, 13481 (2013)

Skills

Programming

Ab Initio Codes

Scattering Codes

Compilers

TCP/IP Networking

Course systems and frontends

Software

Fortran routine for He-NO(X) Potential Energy Surface

This is one of the best potential energy surfaces for the He-NO(X) van der Waals complex succesfully tested against numerous experiments.