Sriram Goverapet Srinivasan

All papers authored by Sriram Goverapet Srinivasan

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2020 Balarama Sridhar Dwadasi

, Sriram Goverapet Srinivasan

Interfacial structure in the liquid–liquid extraction of rare earth elements by phosphoric acid ligands: a molecular dynamics study

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Santanu Roy

, Lili Wu, Sriram Goverapet Srinivasan

, Andrew G. Stack

, Alexandra Navrotsky

, Vyacheslav S. Bryantsev

Hydration structure and water exchange kinetics at xenotime–water interfaces: implications for rare earth minerals separation

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2018 Balarama Sridhar Dwadasi, Shally Gupta, Santosh Daware, Sriram Goverapet Srinivasan

, Beena Rai

Differential Stabilization of the Metal–Ligand Complexes between Organic and Aqueous Phases Drives the Selectivity of Phosphoric Acid Ligands toward Heavier Rare Earth Elements

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Andrew G. Stack

, Joanne E. Stubbs

, Sriram G. Srinivasan

, Santanu Roy

, Vyacheslav S. Bryantsev

, Peter J. Eng, Radu Custelcean, Alexander D. Gordon, Cole R. Hexel

Mineral–Water Interface Structure of Xenotime (YPO4) {100}

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2017 Benjamin Doughty, Sriram Goverapet Srinivasan

, Vyacheslav S. Bryantsev

, Dongkyu Lee

, Ho Nyung Lee

, Ying-Zhong Ma

, Daniel A. Lutterman

Absolute Molecular Orientation of Isopropanol at Ceria (100) Surfaces: Insight into Catalytic Selectivity from the Interfacial Structure

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Travis S. Grimes

, Colt R. Heathman, Santa Jansone-Popova, Vyacheslav S. Bryantsev

, Sriram Goverapet Srinivasan

, Masahiko Nakase, Peter R. Zalupski

Thermodynamic, Spectroscopic, and Computational Studies of f-Element Complexation by N-Hydroxyethyl-diethylenetriamine-N,N′,N″,N″-tetraacetic Acid

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2016 Sriram Goverapet Srinivasan

, Radha Shivaramaiah, Paul R. C. Kent, Andrew G. Stack, Alexandra Navrotsky, Richard Riman, Andre Anderko, Vyacheslav S. Bryantsev

Crystal Structures, Surface Stability, and Water Adsorption Energies of La-Bastnäsite via Density Functional Theory and Experimental Studies

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Wenqing Q. Li, Sriram Goverapet Srinivasan

, Dennis R. Salahub, Thomas Heine

Ni on the CeO2(110) and (100) Surfaces: Adsorption vs. Substitution Effects on the Electronic and Geometric Structures and Oxygen Vacancies

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2015 Sriram Goverapet Srinivasan

, Adri C. T. van Duin

Direction dependent etching of diamond surfaces by hyperthermal atomic oxygen: A ReaxFF based molecular dynamics study

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Sriram Goverapet Srinivasan

, Adri C. T. van Duin, P. Ganesh

Development of a ReaxFF Potential for Carbon Condensed Phases and Its Application to the Thermal Fragmentation of a Large Fullerene

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2014 Sriram Goverapet Srinivasan

, Nir Goldman, Isaac Tamblyn, Sebastien Hamel, Michael Gaus

A Density Functional Tight Binding Model with an Extended Basis Set and Three-Body Repulsion for Hydrogen under Extreme Thermodynamic Conditions

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2013 Nir Goldman, Sriram Goverapet Srinivasan, Sriram Goverapet Srinivasan

, Sebastien Hamel, Laurence E. Fried, Michael Gaus, Marcus Elstner

Determination of a Density Functional Tight Binding Model with an Extended Basis Set and Three-Body Repulsion for Carbon Under Extreme Pressures and Temperatures

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Savio Poovathingal, Thomas E. Schwartzentruber, Sriram Goverapet Srinivasan

, Adri C. T. van Duin

Large Scale Computational Chemistry Modeling of the Oxidation of Highly Oriented Pyrolytic Graphite

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Sandeep Kumar Singh, S. Goverapet Srinivasan

, Mehdi Neek-Amal, Sebastian Costamagna, Adri C. T. van Duin, van Adri C. T. Duin, François M. Peeters

Thermal properties of fluorinated graphene

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2012 R. Paupitz, P. A. S. Autreto, S. B. Legoas, S. Goverapet Srinivasan

, A. C. T. Van Duin, D. S. Galvão

Graphene to fluorographene and fluorographane: A theoretical study

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Anant D. Kulkarni, Donald G. Truhlar

, Sriram Goverapet Srinivasan

, Adri C. T. van Duin, Paul Norman, Thomas E. Schwartzentruber

Oxygen Interactions with Silica Surfaces: Coupled Cluster and Density Functional Investigation and the Development of a New ReaxFF Potential

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Sriram Goverapet Srinivasan

, Adri C. T. van Duin

ReaxFF based molecular dynamics simulation of Fullerene self assembly and decomposition of hot Fullerene and onion like carbon allotropes

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2011 Sriram Goverapet Srinivasan

, Adri C. T. van Duin

Molecular-Dynamics-Based Study of the Collisions of Hyperthermal Atomic Oxygen with Graphene Using the ReaxFF Reactive Force Field

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Sriram Goverapet Srinivasan

, Adri van Duin

Investigation of the hyperthermal collisions of atomic oxygen with graphene: A molecular dynamics based study

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All papers authored by Sriram Goverapet Srinivasan