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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.
Dutta, Dipak and Tummanapelli, Anil Kumar (2016) Spectroscopic and computational investigations on the origin of charge transfer between included neutral guest molecules and a functionalized anionic layered host. In: PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 18 (32). pp. 22379-22389.
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.
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.
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.
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).
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.
