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The Journal of Physical Chemistry. A|October 14, 2024
Exploring Nanocluster Potential Energy Surfaces via Deep Reinforcement Learning: Strategies for Global Minimum SearchRajesh K RajuDalton Transactions (Cambridge, England : 2003)|August 2, 2016
A unified set of experimental organometallic data used to evaluate modern theoretical methodsRajesh K Raju, Ashfaq A Bengali, Edward N BrothersPhysical Chemistry Chemical Physics : PCCP|May 19, 2010
Modelling the binding of HIV-reverse transcriptase and nevirapine: an assessment of quantum mechanical and force field approaches and predictions of the effect of mutations on bindingRajesh K Raju, Neil A Burton, Ian H HillierJournal of Chemical Theory and Computation|November 20, 2015
Broad Transferability of Substituent Effects in π-Stacking Interactions Provides New Insights into Their OriginRajesh K Raju, Jacob W G Bloom, Steven E WheelerThe Journal of Physical Chemistry. B|May 8, 2014
Aromatic interactions modulate the 5'-base selectivity of the DNA-binding autoantibody ED-10Yi An, Rajesh K Raju, Tongxiang Lu, et al.Journal of Chemical Theory and Computation|November 26, 2015
Physical Nature of Substituent Effects in XH/π InteractionsJacob W G Bloom, Rajesh K Raju, Steven E WheelerJournal of Chemical Information and Modeling|October 12, 2023
Cluster-MLP: An Active Learning Genetic Algorithm Framework for Accelerated Discovery of Global Minimum Configurations of Pure and Alloyed NanoclustersRajesh K Raju, Saurabh Sivakumar, Xiaoxiao Wang, et al.The Journal of Physical Chemistry. A|August 31, 2016
Mechanism of Ethylene Addition to Nickel Bis(oxothiolene) and Nickel Bis(dioxolene) ComplexesDusan N Sredojevic, Rajesh K Raju, Salvador Moncho, et al.Inorganic Chemistry|September 29, 2016
Nickel Bis(diselenolene) as a Catalyst for Olefin PurificationRajesh K Raju, Dusan N Sredojevic, Salvador Moncho, et al.Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry|September 20, 2011
Substituent effects on non-covalent interactions with aromatic rings: insights from computational chemistryRajesh K Raju, Jacob W G Bloom, Yi An, et al.Pageof 2