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Ghanghas, Ritu and Jindal, Aman and Vasudevan, Sukumaran (2018) Distinguishing Intra- and Intermolecular Interactions in Liquid 1,2-Ethanediol by H-1 NMR and Ab Initio Molecular Dynamics. In: JOURNAL OF PHYSICAL CHEMISTRY B, 122 (42). pp. 9757-9762.
Gupta, Amit and Vasudevan, Sukumaran (2018) Understanding Surfactant Stabilization of MoS2 Nanosheets in Aqueous Dispersions from Zeta Potential Measurements and Molecular Dynamics Simulations. In: JOURNAL OF PHYSICAL CHEMISTRY C, 122 (33). pp. 19243-19250.
Arunachalam, Vaishali and Vasudevan, Sukumaran (2018) Understanding Aqueous Dispersibility of Boron Nitride Nanosheets from H-1 Solid State NMR and Reactive Molecular Dynamics. In: JOURNAL OF PHYSICAL CHEMISTRY C, 122 (8). pp. 4662-4669.
Arunachalam, Vaishali and Vasudevan, Sukumaran (2018) Graphene-Solvent Interactions in Nonaqueous Dispersions: 2D ROESY NMR Measurements and Molecular Dynamics Simulations. In: JOURNAL OF PHYSICAL CHEMISTRY C, 122 (3). pp. 1881-1888.
Jindal, Aman and Vasudevan, Sukumaran (2017) Conformation of Ethylene Glycol in the Liquid State: Intra-versus Intermolecular Interactions. In: JOURNAL OF PHYSICAL CHEMISTRY B, 121 (22). pp. 5595-5600.
Arunachalam, Vaishali and Vasudevan, Sukumaran (2017) Probing Graphene-Surfactant Interactions in Aqueous Dispersions with Nuclear Overhauser Effect NMR Spectroscopy and Molecular Dynamics Simulations. In: JOURNAL OF PHYSICAL CHEMISTRY C, 121 (30). pp. 16637-16643.
Tummanapelli, Anil Kumar and Vasudevan, Sukumaran (2016) Ab Initio MD Simulations of the Bronsted Acidity of Glutathione in Aqueous Solutions: Predicting pK(a) Shifts of the Cysteine Residue. In: JOURNAL OF PHYSICAL CHEMISTRY B, 119 (49). pp. 15353-15358.
Gupta, Amit and Arunachalam, Vaishali and Vasudevan, Sukumaran (2016) Liquid-Phase Exfoliation of MoS2 Nanosheets: The Critical Role of Trace Water. In: Journal of Physical Chemistry Letters, 7 (23). pp. 4884-4890.
Tummanapelli, Anil Kumar and Vasudevan, Sukumaran (2015) Ab Initio Molecular Dynamics Simulations of Amino Acids in Aqueous Solutions: Estimating pK(a) Values from Metadynamics Sampling. In: JOURNAL OF PHYSICAL CHEMISTRY B, 119 (37). pp. 12249-12255.
Konkena, Bharathi and Vasudevan, Sukumaran (2015) Engineering a Water-Dispersible, Conducting, Photoreduced Graphene Oxide. In: JOURNAL OF PHYSICAL CHEMISTRY C, 119 (11). pp. 6356-6362.
Tummanapelli, Anil Kumar and Vasudevan, Sukumaran (2015) Estimating successive pK(a) values of polyprotic acids from ab initio molecular dynamics using metadynamics: the dissociation of phthalic acid and its isomers. In: PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 17 (9). pp. 6383-6388.
Gupta, Amit and Arunachalam, Vaishali and Vasudevan, Sukumaran (2015) Water Dispersible, Positively and Negatively Charged MoS2 Nanosheets: Surface Chemistry and the Role of Surfactant Binding. In: JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 6 (4). pp. 739-744.
Tummanapelli, Anil Kumar and Vasudevan, Sukumaran (2014) Dissociation Constants of Weak Acids from ab Initio Molecular Dynamics Using Metadynamics: Influence of the Inductive Effect and Hydrogen Bonding on pK(a) Values. In: JOURNAL OF PHYSICAL CHEMISTRY B, 118 (47, SI). pp. 13651-13657.
Konkena, Bharathi and Vasudevan, Sukumaran (2014) Glass, Gel, and Liquid Crystals: Arrested States of Graphene Oxide Aqueous Dispersions. In: JOURNAL OF PHYSICAL CHEMISTRY C, 118 (37). pp. 21706-21713.
Tummanapelli, Anil Kumar and Vasudevan, Sukumaran (2014) Response to ``Comment on `Communication: Benzene dimer-The free energy landscape''' J. Chem. Phys. 140, 227101 (2014)]. In: JOURNAL OF CHEMICAL PHYSICS, 140 (22).
Konkena, Bharathi and Vasudevan, Sukumaran (2014) Spectral Migration of Fluorescence in Graphene Oxide Aqueous Dispersions: Evidence for Excited-State Proton Transfer. In: JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 5 (1). pp. 1-7.
Konkena, Bharathi and Vasudevan, Sukumaran (2013) Resonance raman detection and estimation in the aqueous phase using water dispersible cyclodextrin: reduced-graphene oxide sheets. In: Analytical Chemistry, 85 (10). pp. 5114-5119.
Chalasani, Rajesh and Vasudevan, Sukumaran (2013) Cyclodextrin-functionalized Fe3O4@TiO2: reusable, magnetic nanoparticles for photocatalytic degradation of endocrine-disrupting chemicals in water supplies. In: ACS Nano, 7 (5). pp. 4093-4104.
Dutta, Dipak and Tummanapelli, Anil Kumar and Vasudevan, Sukumaran (2013) Charge-transfer-driven inclusion of neutral TCNQ molecules in the galleries of a layered double hydroxide: an experimental and computational study. In: Journal of Physical Chemistry C, 117 (8). pp. 3930-3939.
Tummanapelli, Anil Kumar and Vasudevan, Sukumaran (2013) Communication: Benzene dimer-The free energy landscape. In: Journal of Chemical Physics, 139 (20). 201102_1-201102_5.
Chalasani, Rajesh and Gupta, Amit and Vasudevan, Sukumaran (2013) Engineering New Layered Solids from Exfoliated Inorganics: a Periodically Alternating Hydrotalcite - Montmorillonite Layered Hybrid. In: SCIENTIFIC REPORTS, 3 .
Konkena, Bharathi and Vasudevan, Sukumaran (2012) Covalently Linked, Water-Dispersible, Cyciodextrin: Reduced-Graphene Oxide Sheets. In: Langmuir, 28 (34). pp. 12432-12437.
Konkena, Bharathi and Vasudevan, Sukumaran (2012) Understanding Aqueous Dispersibility of Graphene Oxide and Reduced Graphene Oxide through pK(a) Measurements. In: Journal of physical chemistry letters, 3 (7). pp. 867-872.
Dutta, Dipak and Vasudevan, Sukumaran (2012) Accommodating Unwelcome Guests in Inorganic Layered Hosts: Inclusion of Chloranil in a Layered Double Hydroxide. In: INORGANIC CHEMISTRY, 51 (15). pp. 8064-8072.
Chalasani, Rajesh and Vasudevan, Sukumaran (2012) Cyclodextrin functionalized magnetic iron oxide nanocrystals: a host-carrier for magnetic separation of non-polar molecules and arsenic from aqueous media. In: JOURNAL OF MATERIALS CHEMISTRY, 22 (30). pp. 14925-14931.
