Applied machine learning for predicting the lanthanide-ligand binding affinities
Chaube, Suryanaman, Goverapet Srinivasan, Sriram, Rai, Beena
Published in Scientific reports (31.08.2020)
Published in Scientific reports (31.08.2020)
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Journal Article
Thermodynamic, Spectroscopic, and Computational Studies of f‑Element Complexation by N‑Hydroxyethyl-diethylenetriamine-N,N′,N″,N″‑tetraacetic Acid
Grimes, Travis S., Heathman, Colt R., Jansone-Popova, Santa, Bryantsev, Vyacheslav S., Goverapet Srinivasan, Sriram, Nakase, Masahiko, Zalupski, Peter R.
Published in Inorganic chemistry (06.02.2017)
Published in Inorganic chemistry (06.02.2017)
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Journal Article
Bulk and surface DFT investigations of inorganic halide perovskites screened using machine learning and materials property databases
Jain, Deepak, Chaube, Suryanaman, Khullar, Prerna, Goverapet Srinivasan, Sriram, Rai, Beena
Published in Physical chemistry chemical physics : PCCP (21.09.2019)
Published in Physical chemistry chemical physics : PCCP (21.09.2019)
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Journal Article
Understanding flotation processes at the atomic scale using density functional theory – A case study on adsorption of 2-Mercaptobenzothiazole on chalcopyrite and pyrite surfaces
Kumar, Dharmendr, Goverapet Srinivasan, Sriram, Jain, Vinay, Rai, Beena
Published in Applied surface science (30.03.2022)
Published in Applied surface science (30.03.2022)
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Journal Article
Development of a ReaxFF Potential for Carbon Condensed Phases and Its Application to the Thermal Fragmentation of a Large Fullerene
Srinivasan, Sriram Goverapet, van Duin, Adri C. T, Ganesh, P
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (29.01.2015)
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (29.01.2015)
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Journal Article
Lead-free, stable mixed halide double perovskites Cs2AgBiBr6 and Cs2AgBiBr6−xClx – A detailed theoretical and experimental study
Kumar Chini, Mrinmoy, Goverapet Srinivasan, Sriram, Tailor, Naveen Kumar, Yukta, Salahub, Dennis, Satapathi, Soumitra
Published in Chemical physics (15.01.2020)
Published in Chemical physics (15.01.2020)
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Journal Article
Systematic Identification of Atom-Centered Symmetry Functions for the Development of Neural Network Potentials
Mudassir, Mohammed Wasay, Goverapet Srinivasan, Sriram, Mynam, Mahesh, Rai, Beena
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (10.11.2022)
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (10.11.2022)
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Journal Article
Differential Stabilization of the Metal–Ligand Complexes between Organic and Aqueous Phases Drives the Selectivity of Phosphoric Acid Ligands toward Heavier Rare Earth Elements
Dwadasi, Balarama Sridhar, Gupta, Shally, Daware, Santosh, Goverapet Srinivasan, Sriram, Rai, Beena
Published in Industrial & engineering chemistry research (19.12.2018)
Published in Industrial & engineering chemistry research (19.12.2018)
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Journal Article
Hydration structure and water exchange kinetics at xenotime-water interfaces: implications for rare earth minerals separation
Roy, Santanu, Wu, Lili, Goverapet Srinivasan, Sriram, Stack, Andrew G, Navrotsky, Alexandra, Bryantsev, Vyacheslav S
Published in Physical chemistry chemical physics : PCCP (15.04.2020)
Published in Physical chemistry chemical physics : PCCP (15.04.2020)
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Journal Article
Molecular-Dynamics-Based Study of the Collisions of Hyperthermal Atomic Oxygen with Graphene Using the ReaxFF Reactive Force Field
Goverapet Srinivasan, Sriram, van Duin, Adri C. T
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (24.11.2011)
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (24.11.2011)
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Journal Article
Understanding Surface Characteristics and 2-Mercaptobenzothiazole Adsorption on Pyrite, Arsenopyrite and Chalcopyrite Surfaces Using DFT Approach
Kumar, Dharmendr, Goverapet Srinivasan, Sriram, Jain, Vinay, Rai, Beena
Published in Transactions of the Indian Institute of Metals (25.06.2023)
Published in Transactions of the Indian Institute of Metals (25.06.2023)
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Journal Article
Data-Driven Discovery of 2D Materials for Solar Water Splitting
Agarwal, Abhishek, Goverapet Srinivasan, Sriram, Rai, Beena
Published in Frontiers in materials (16.09.2021)
Published in Frontiers in materials (16.09.2021)
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Journal Article
Absolute Molecular Orientation of Isopropanol at Ceria (100) Surfaces: Insight into Catalytic Selectivity from the Interfacial Structure
Doughty, Benjamin, Goverapet Srinivasan, Sriram, Bryantsev, Vyacheslav S, Lee, Dongkyu, Lee, Ho Nyung, Ma, Ying-Zhong, Lutterman, Daniel A
Published in Journal of physical chemistry. C (06.07.2017)
Published in Journal of physical chemistry. C (06.07.2017)
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Journal Article
Oxygen Interactions with Silica Surfaces: Coupled Cluster and Density Functional Investigation and the Development of a New ReaxFF Potential
Kulkarni, Anant D, Truhlar, Donald G, Goverapet Srinivasan, Sriram, van Duin, Adri C. T, Norman, Paul, Schwartzentruber, Thomas E
Published in Journal of physical chemistry. C (10.01.2013)
Published in Journal of physical chemistry. C (10.01.2013)
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Journal Article
Materials Design in Digital Era: Challenges and Opportunities
Jain, Deepak, Dwadasi, Balarama Sridhar, Kumar, Dharmendr, Mishra, Shashank, Ravikumar, Bharath, Gupta, Rakesh, Goverapet Srinivasan, Sriram, Jain, Vinay, Mynam, Mahesh, Maiti, Soumyadipta, Rai, Beena
Published in Transactions of the Indian Institute of Metals (01.08.2019)
Published in Transactions of the Indian Institute of Metals (01.08.2019)
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Journal Article