List of works - Neeraj Kumar

Charge Separation Propensity of the Coenzyme B12-Tyrosine Complex in Adenosylcobalamin-Dependent Methylmalonyl-CoA Mutase Enzyme.

scientific article published on 9 April 2012

Computational Tools and Data Integration to Accelerate Vaccine Development: Challenges, Opportunities, and Future Directions

Preprint

Controlling Proton Delivery through Catalyst Structural Dynamics.

scientific article published on 27 September 2016

Electronic structure of one-electron-oxidized form of the methylcobalamin cofactor: spin density distribution and pseudo-Jahn-teller effect

scientific article published on 29 January 2013

Electronic structure of the S1 state in methylcobalamin: insight from CASSCF/MC-XQDPT2, EOM-CCSD, and TD-DFT calculations

scientific article published on 19 January 2013

Electronically Excited States of Vitamin B12: Benchmark Calculations Including Time-Dependent Density Functional Theory and Correlated ab Initio Methods

scientific article published on 24 February 2011

Electronically excited states of cob(ii)alamin: insights from CASSCF/XMCQDPT2 and TD-DFT calculations

scientific article published on 01 February 2016

Homogenous Electrocatalytic Oxygen Reduction Rates Correlate with Reaction Overpotential in Acidic Organic Solutions.

scientific article published on 28 October 2016

Increasing the rate of hydrogen oxidation without increasing the overpotential: a bio-inspired iron molecular electrocatalyst with an outer coordination sphere proton relay

scientific article published on 5 March 2015

Mechanism of Catalytic O2 Reduction by Iron Tetraphenylporphyrin

scientific article published on 13 May 2019

Mechanistic Implications of Reductive Co-C Bond Cleavage in B12-Dependent Methylmalonyl CoA Mutase

scientific article published on 05 March 2019

Mechanistic insights for formation of an organometallic Co-C bond in the methyl transfer reaction catalyzed by methionine synthase

scientific article published on 5 December 2013

Mechanistic insights into hydride transfer for catalytic hydrogenation of CO(2) with cobalt complexes

scientific article published on 01 August 2014

Molecular recognition of aromatic rings by flavin: electrostatics and dispersion determine ring positioning above isoalloxazine.

scientific article published on 20 November 2013

Prediction of Metabolite Concentrations, Rate Constants and Post-Translational Regulation Using Maximum Entropy-Based Simulations with Application to Central Metabolism of Neurospora crassa

Role of the Axial Base in the Modulation of the Cob(I)alamin Electronic Properties: Insight from QM/MM, DFT, and CASSCF Calculations

scientific article published on 14 April 2011

Tuning Catalytic Bias of Hydrogen Gas Producing Hydrogenases

scientific article published on 10 January 2020

List of works by Neeraj Kumar