| Extension of the effective fragment potential method to macromolecules PK Gurunathan, A Acharya, D Ghosh, D Kosenkov, I Kaliman, Y Shao, ... The Journal of Physical Chemistry B 120 (27), 6562-6574, 2016 | 91 | 2016 |
| Polarizable embedding for simulating redox potentials of biomolecules RN Tazhigulov, PK Gurunathan, Y Kim, LV Slipchenko, KB Bravaya Physical Chemistry Chemical Physics 21 (22), 11642-11650, 2019 | 27 | 2019 |
| Effective fragment potential method: Past, present, and future LV Slipchenko, PK Gurunathan Fragmentation: Toward Accurate Calculations on Complex Molecular Systems …, 2017 | 21 | 2017 |
| Excited states of OH-(H2O) n clusters for n= 1–4: An ab initio study GJ Hoffman, PK Gurunathan, JS Francisco, LV Slipchenko The Journal of chemical physics 141 (10), 2014 | 21 | 2014 |
| Comparison of pyridyl and pyridyl N-oxide groups as acceptor in hydrogen bonding with carboxylic acid VG Saraswatula, MA Bhat, PK Gurunathan, BK Saha CrystEngComm 16 (22), 4715-4721, 2014 | 12 | 2014 |
| Creating self-assembled arrays of mono-oxo (MoO3)1 species on TiO2(101) via deposition and decomposition of (MoO3)n oligomers N Doudin, G Collinge, PK Gurunathan, MS Lee, VA Glezakou, ... Proceedings of the National Academy of Sciences 118 (4), e2017703118, 2021 | 11 | 2021 |
| Atomic scale understanding of organic anion separations using ion-exchange resins D Zhang, P Gurunathan, L Valentino, Y Lin, R Rousseau, V Glezakou Journal of Membrane Science 624, 118890, 2021 | 7 | 2021 |
| Fragmentation LV Slipchenko, PK Gurunathan John Wiley & Sons, Ltd, 2017 | 5 | 2017 |
| Computational and Experimental Study for the Denitrification of Biomass-Derived Hydrothermal Liquefaction Oil PK Gurunathan, D Zhang, VA Glezakou, R Rousseau, H Wang, ... ACS Sustainable Chemistry & Engineering 9 (40), 13406-13413, 2021 | 3 | 2021 |
| Binding and stability of MgO monomers on anatase TiO2 (101) N Doudin, G Collinge, RR Persaud, PK Gurunathan, MS Lee, ... The Journal of Chemical Physics 154 (20), 2021 | 3 | 2021 |
| Modeling Absolute Redox Potentials of Ferrocene in the Condensed Phase MZ Makoś, PK Gurunathan, S Raugei, K Kowalski, VA Glezakou, ... The Journal of Physical Chemistry Letters 13 (42), 10005-10010, 2022 | 2 | 2022 |
| Assessing entropy for catalytic processes at complex reactive interfaces L Kollias, G Collinge, D Zhang, SI Allec, PK Gurunathan, GM Piccini, ... Annual Reports in Computational Chemistry 18, 3-51, 2022 | 2 | 2022 |
| Creating self-assembled arrays of mono-oxo (MoO₃) ₁ species on TiO₂ (101) via deposition and decomposition of (MoO₃) n oligomers N Doudin, G Collinge, PK Gurunathan, MS Lee, VA Glezakou, ... Proceedings of the National Academy of Sciences of the United States of …, 2021 | | 2021 |
| Deposition and Structure of MoO3 Clusters on Anatase TiO2(101) N Doudin, G Collinge, P Gurunathan, R Rousseau, VA Glezakou, ... 2020 Virtual AIChE Annual Meeting, 2020 | | 2020 |
| Molybdenum Trioxide on Anatase TiO2 (101)-Formation of Monodispersed (MoO3) 1 Monomers from Oligomeric (MoO3) n Clusters N Doudin, G Collinge, PK Gurunathan, MS Lee, VA Glezakou, ... | | 2020 |
| Simulating Redox Potentials of Biomolecules: the Case of Cryptochrome 1 from Arabidopsis thaliana RN Tazhigulov, PK Gurunathan, Y Kim, LV Slipchenko, KB Bravaya | | 2019 |
| Investigation of Noncovalent Interactions in Complex Systems Using Effective Fragment Potential Method PK Gurunathan Purdue University, 2018 | | 2018 |
| Towards development of the ab-initio-based force field for biological systems PK Gurunathan, L Slipchenko ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY 253, 2017 | | 2017 |
| Applying Machine Learning to Computational Chemistry: Can We Predict Molecular Properties Faster without Compromising Accuracy? H Xu, P Gurunathan, L Slipchenko | | 2017 |
| Photochemistry of green fluorescent protein: A computational investigation PK Gurunathan, L Slipchenko ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY 250, 2015 | | 2015 |
Lyudmila SlipchenkoProfessor of Chemistry, Purdue UniversityVerified email at purdue.edu
