Pradeep Kumar Gurunathan

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Lyudmila SlipchenkoProfessor of Chemistry, Purdue UniversityVerificeret mail på purdue.edu
Vassiliki-Alexandra (Vanda) GlezakouDistinguished Scientist, ORNLVerificeret mail på ornl.gov
Roger RousseauPhysical Sciences Directorate, Chemical Sciences Division, Oak Ridge National LabVerificeret mail på ornl.gov
Dr. Nassar DoudinYale UniversityVerificeret mail på yale.edu
Zdenek DohnalekScientist, PNNLVerificeret mail på pnnl.gov
Ksenia BravayaBoston UniversityVerificeret mail på bu.edu
Gregory CollingeGonzaga UniversityVerificeret mail på gonzaga.edu
Anna KrylovProfessor of Chemistry, University of Southern CaliforniaVerificeret mail på usc.edu
Atanu AcharyaSyracuse University. Former affiliations: Georgia Tech, Yale University, and USCVerificeret mail på syr.edu
Yihan ShaoUniversity of OklahomaVerificeret mail på ou.edu
Debashree GhoshProfessor, Indian Association for the Cultivation of ScienceVerificeret mail på iacs.res.in
Dmitri KosenkovPrinceton University, Princeton Precision HealthVerificeret mail på princeton.edu
Mal-Soon LeeSenior Scientist, Pacific Northwest National LaboratoryVerificeret mail på pnnl.gov
Ruslan N. TazhigulovML Scientist at Scorpion Therapeutics, Inc.Verificeret mail på scorpiontx.com
Difan ZhangPacific Northwest National LaboratoryVerificeret mail på pnnl.gov
Yongbin KimUniversity of Southern CaliforniaVerificeret mail på usc.edu
Dr. Binoy K. SahaDepartment of Chemistry; Pondicherry UniversityVerificeret mail på pondiuni.edu.in
Lauren ValentinoArgonne National LaboratoryVerificeret mail på anl.gov
Simone RaugeiPacific Northwest National LaboratoryVerificeret mail på pnnl.gov
Karol KowalskiPacific Northwest National LaboratoryVerificeret mail på pnnl.gov

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Pradeep Kumar Gurunathan

Currently at Intel Corp. Formerly at: PNNL, Purdue University, Pondicherry University

Verificeret mail på pnnl.gov - Startside

Computational Chemistry Computational Catalysis Explicit Solvation QM/MM Multiscale Modeling


Titel Sortér efter henvisninger Sortér efter årstal Sortér efter titel	Citeret af Citeret af	År
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	100	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	31	2019
Effective fragment potential method: Past, present, and future LV Slipchenko, PK Gurunathan Fragmentation: Toward Accurate Calculations on Complex Molecular Systems …, 2017	25	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
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	15	2021
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
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	9	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	8	2022
Fragmentation LV Slipchenko, PK Gurunathan John Wiley & Sons, Ltd, 2017	8	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	4	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
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	1	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

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