| Identification of the strongest bonds in chemistry R Kalescky, E Kraka, D Cremer The Journal of Physical Chemistry A 117 (36), 8981-8995, 2013 | 170 | 2013 |
| Relating normal vibrational modes to local vibrational modes with the help of an adiabatic connection scheme W Zou, R Kalescky, E Kraka, D Cremer The journal of chemical physics 137 (8), 2012 | 145 | 2012 |
| Local vibrational modes of the water dimer–Comparison of theory and experiment R Kalescky, W Zou, E Kraka, D Cremer Chemical Physics Letters 554, 243-247, 2012 | 116 | 2012 |
| Direct measure of metal–ligand bonding replacing the tolman electronic parameter D Setiawan, R Kalescky, E Kraka, D Cremer Inorganic chemistry 55 (5), 2332-2344, 2016 | 114 | 2016 |
| Description of aromaticity with the help of vibrational spectroscopy: Anthracene and phenanthrene R Kalescky, E Kraka, D Cremer The Journal of Physical Chemistry A 118 (1), 223-237, 2014 | 83 | 2014 |
| Local vibrational modes of the formic acid dimer–the strength of the double hydrogen bond R Kalescky, E Kraka, D Cremer Molecular Physics 111 (9-11), 1497-1510, 2013 | 79 | 2013 |
| New approach to Tolman’s electronic parameter based on local vibrational modes R Kalescky, E Kraka, D Cremer Inorganic Chemistry 53 (1), 478-495, 2014 | 78 | 2014 |
| Quantitative assessment of the multiplicity of carbon–halogen bonds: carbenium and halonium ions with F, Cl, Br, and I R Kalescky, W Zou, E Kraka, D Cremer The Journal of Physical Chemistry A 118 (10), 1948-1963, 2014 | 72 | 2014 |
| Molecular dynamics simulations of surfactant functionalized nanoparticles in the vicinity of an oil/water interface RJK Udayana Ranatunga, RJB Kalescky, C Chiu, SO Nielsen The Journal of Physical Chemistry C 114 (28), 12151-12157, 2010 | 66 | 2010 |
| Relating normal vibrational modes to local vibrational modes: benzene and naphthalene W Zou, R Kalescky, E Kraka, D Cremer Journal of molecular modeling 19, 2865-2877, 2013 | 49 | 2013 |
| Are carbon—halogen double and triple bonds possible? R Kalescky, E Kraka, D Cremer International Journal of Quantum Chemistry 114 (16), 1060-1072, 2014 | 46 | 2014 |
| Accurate determination of the binding energy of the formic acid dimer: The importance of geometry relaxation R Kalescky, E Kraka, D Cremer The Journal of Chemical Physics 140 (8), 2014 | 46 | 2014 |
| Rigid residue scan simulations systematically reveal residue entropic roles in protein allostery R Kalescky, H Zhou, J Liu, P Tao PLoS computational biology 12 (4), e1004893, 2016 | 39 | 2016 |
| Identifying key residues for protein allostery through rigid residue scan R Kalescky, J Liu, P Tao The Journal of Physical Chemistry A 119 (9), 1689-1700, 2015 | 36 | 2015 |
| Exceptionally long covalent CC bonds—A local vibrational mode study AAA Delgado, A Humason, R Kalescky, M Freindorf, E Kraka Molecules 26 (4), 950, 2021 | 29 | 2021 |
| Area per ligand as a function of nanoparticle radius: A theoretical and computer simulation approach RJB Kalescky, W Shinoda, PB Moore, SO Nielsen Langmuir 25 (3), 1352-1359, 2009 | 25 | 2009 |
| Vibrational properties of the isotopomers of the water dimer derived from experiment and computations R Kalescky, W Zou, E Kraka, D Cremer Australian Journal of Chemistry 67 (3), 426-434, 2013 | 24 | 2013 |
| The advanced cyberinfrastructure research and education facilitators virtual residency: Toward a national cyberinfrastructure workforce H Neeman, A Bergstrom, D Brunson, C Ganote, Z Gray, B Guilfoos, ... Proceedings of the XSEDE16 Conference on Diversity, Big Data, and Science at …, 2016 | 14 | 2016 |
| Correlating individual amino acid residues with protein allostery through rigid residue scan P Tao, H Zhou, R Kalescky, B Zoltowski ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY 254, 2017 | | 2017 |
| Derivation of the Fundamental Equations of Vibrational Spectroscopy R Kalescky | | 2011 |
