Publications by authors named "Sumathy Raman"

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Adaptive kinetic Monte Carlo simulations of surface segregation in PdAu nanoparticles.
Lei Li, Xinyu Li, Zhiyao Duan, Randall J Meyer, Rob Carr, Sumathy Raman

Nanoscale· May 2019

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Lithium promoted mesoporous manganese oxide catalyzed oxidation of allyl ethers.
Biswanath Dutta, Ryan Clarke, Sumathy Raman, Timothy D Shaffer, Laura Achola

Nat Commun· February 2019

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Heterogeneous Catalytic Oxidation of Amides to Imides by Manganese Oxides.
Sourav Biswas, Harshul S Khanna, Quddus A Nizami, Donald R Caldwell, Katherine T Cavanaugh, Sumathy Raman

Sci Rep· September 2018

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Development of a ReaxFF Reactive Force Field for the Pt-Ni Alloy Catalyst.
Yun Kyung Shin, Lili Gai, Sumathy Raman, Adri C T van Duin

J Phys Chem A· October 2016

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Interactions of hydrogen with the iron and iron carbide interfaces: a ReaxFF molecular dynamics study.
Md Mahbubul Islam, Chenyu Zou, Adri C T van Duin, Sumathy Raman

Phys Chem Chem Phys· January 2016

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Accurate electronic and chemical properties of 3d transition metal oxides using a calculated linear response U and a DFT + U(V) method.
Zhongnan Xu, Yogesh V Joshi, Sumathy Raman, John R Kitchin

J Chem Phys· April 2015

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Reactive molecular simulations of protonation of water clusters and depletion of acidity in H-ZSM-5 zeolite.
Kaushik L Joshi, George Psofogiannakis, Adri C T van Duin, Sumathy Raman

Phys Chem Chem Phys· September 2014

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Large-scale reactive molecular dynamics simulation and kinetic modeling of high-temperature pyrolysis of the Gloeocapsomorphaprisca microfossils.
Chenyu Zou, Sumathy Raman, Adri C T van Duin

J Phys Chem B· June 2014

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Intramolecular hydrogen migration in alkylperoxy and hydroperoxyalkylperoxy radicals: accurate treatment of hindered rotors.
Sandeep Sharma, Sumathy Raman, William H Green

J Phys Chem A· May 2010

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Predicted reaction rates of H(x)N(y)O(z) intermediates in the oxidation of hydroxylamine by aqueous nitric acid.
Robert W Ashcraft, Sumathy Raman, William H Green

J Phys Chem A· August 2008

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Thermodynamic calculations for molecules with asymmetric internal rotors. II. Application to the 1,2-dihaloethanes.
Bryan M Wong, Maria M Fadri, Sumathy Raman

J Comput Chem· February 2008

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Ab initio aqueous thermochemistry: application to the oxidation of hydroxylamine in nitric acid solution.
Robert W Ashcraft, Sumathy Raman, William H Green

J Phys Chem B· October 2007

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Thermodynamic calculations for molecules with asymmetric internal rotors--application to 1,3-butadiene.
Bryan M Wong, Sumathy Raman

J Comput Chem· March 2007

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Oxidation of hydroxylamine by nitrous and nitric acids. Model development from first principle SCRF calculations.
Sumathy Raman, Robert W Ashcraft, Marc Vial, Marc L Klasky

J Phys Chem A· September 2005

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