Publications

Publications#

A complete and continuously updated list is available via ORCiD 0000-0002-1416-4044 and Google Scholar.

2024#

  • Green, K.; Casler, C.; Deumens, E.; Jezghani, A.; Kalescky, R.; Kelley, K.; Michael, S.; Hanna, E.; MacLachlan, G.; Stanzione, D.; Coulter, E. Energy Efficiency in Research Data Centers; technical report; Coalition for Academic Scientific Computation (CASC), 2024.

2021#

  • Delgado, A. A. A.; Humason, A.; Kalescky, R.; Freindorf, M.; Kraka, E. Exceptionally Long Covalent CC Bonds — A Local Vibrational Mode Study. Molecules 2021, 26. doi:10.3390/molecules26040950

2016#

  • Kalescky, R.; Zhou, H.; Liu, J.; Tao, P. Rigid Residue Scan Simulations Systematically Reveal Residue Entropic Roles in Protein Allostery. PLoS Computational Biology 2016, 12, 1–21. doi:10.1371/journal.pcbi.1004893

  • Neeman, H.; Bergstrom, A.; Brunson, D.; Ganote, C.; Gray, Z.; Guilfoos, B.; Kalescky, R.; Lemley, E.; Moore, B. G.; Ramadugu, S. K.; Romanella, A.; Rush, J.; Sherman, A. H.; Stengel, B.; Voss, D. In Proceedings of the XSEDE16 Conference on Diversity, Big Data, and Science at Scale; ACM: Miami, USA, 2016; 57:1–57:8.

  • Setiawan, D.; Kalescky, R.; Kraka, E.; Cremer, D. Direct Measure of Metal–Ligand Bonding Replacing the Tolman Electronic Parameter. Inorganic Chemistry 2016, 55, 2332–2344.

2015#

  • Kalescky, R.; Liu, J.; Tao, P. Identifying Key Residues for Protein Allostery through Rigid Residue Scan. The Journal of Physical Chemistry A 2015, 119, 1689–1700. doi:10.1021/jp5083455

2014#

  • Kalescky, R.; Kraka, E.; Cremer, D. Accurate Determination of the Binding Energy of the Formic Acid Dimer: The Importance of Geometry Relaxation. The Journal of Chemical Physics 2014, 140. doi:10.1063/1.4866696

  • Kalescky, R.; Kraka, E.; Cremer, D. Are Carbon—Halogen Double and Triple Bonds Possible? International Journal of Quantum Chemistry 2014, 114, 1060–1072.

  • Kalescky, R.; Kraka, E.; Cremer, D. Description of Aromaticity with the Help of Vibrational Spectroscopy: Anthracene and Phenanthrene. The Journal of Physical Chemistry A 2014, 118, 223–237.

  • Kalescky, R.; Kraka, E.; Cremer, D. New Approach to Tolman’s Electronic Parameter Based on Local Vibrational Modes. Inorganic Chemistry 2014, 53, 478–495.

  • Kalescky, R.; Zou, W.; Kraka, E.; Cremer, D. Quantitative Assessment of the Multiplicity of Carbon–Halogen Bonds: Carbenium and Halonium Ions with F, Cl, Br, and I. The Journal of Physical Chemistry A 2014, 118, 1948–1963.

  • Kalescky, R.; Zou, W.; Kraka, E.; Cremer, D. Vibrational Properties of the Isotopomers of the Water Dimer Derived from Experiment and Computations. Australian Journal of Chemistry 2014, 67, 426–434.

2013#

  • Kalescky, R.; Kraka, E.; Cremer, D. Local Vibrational Modes of the Formic Acid Dimer — the Strength of the Double Hydrogen Bond. Molecular Physics 2013, 111, 1497–1510.

  • Kalescky, R.; Kraka, E.; Cremer, D. Identification of the Strongest Bonds in Chemistry. The Journal of Physical Chemistry A 2013, 117, 8981–8995. doi:10.1021/jp406200w

  • Zou, W.; Kalescky, R.; Kraka, E.; Cremer, D. Relating Normal Vibrational Modes to Local Vibrational Modes: Benzene and Naphthalene. Journal of Molecular Modeling 2013, 19, 2865–2877.

2012#

  • Kalescky, R.; Zou, W.; Kraka, E.; Cremer, D. Local Vibrational Modes of the Water Dimer — Comparison of Theory and Experiment. Chemical Physics Letters 2012, 554, 243–247.

  • Zou, W.; Kalescky, R.; Kraka, E.; Cremer, D. Relating Normal Vibrational Modes to Local Vibrational Modes with the Help of an Adiabatic Connection Scheme. The Journal of Chemical Physics 2012, 137. doi:10.1063/1.4747339

2010#

  • Udayana Ranatunga, R. J. K.; Kalescky, R. J. B.; Chiu, C.-c.; Nielsen, S. O. Molecular Dynamics Simulations of Surfactant Functionalized Nanoparticles in the Vicinity of an Oil/Water Interface. The Journal of Physical Chemistry C 2010, 114, 12151–12157.

2009#

  • Kalescky, R. J. B.; Shinoda, W.; Moore, P. B.; Nielsen, S. O. Area per Ligand as a Function of Nanoparticle Radius: A Theoretical and Computer Simulation Approach. Langmuir 2009, 25, 1352–1359.

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