# Publications

A complete and continuously updated list is available via
[ORCiD 0000-0002-1416-4044](https://orcid.org/0000-0002-1416-4044) and
[Google Scholar](https://scholar.google.com/citations?hl=en&user=EVnwMqcAAAAJ).

## 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](https://doi.org/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](https://doi.org/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](https://doi.org/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](https://doi.org/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](https://doi.org/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](https://doi.org/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.