Abbin Antony

Effects of London dispersion correction in density functional theory on the structures of organic molecules in the gas phase

The ReaxFF reactive force-field: development, applications and future directions

Surface Chemistry of Late Transition Metal Oxides

The ORCA quantum chemistry program package

Development of a ReaxFF potential for Pd/O and application to palladium oxide formation

Enthalpies and Entropies of Adsorption on Well-Defined Oxide Surfaces: Experimental Measurements

Ab Initio Prediction of Adsorption Isotherms for Small Molecules in Metal–Organic Frameworks

A Robust and Accurate Tight-Binding Quantum Chemical Method for Structures, Vibrational Frequencies, and Noncovalent Interactions of Large Molecular Systems Parametrized for All spd-Block Elements (Z = 1–86)

Evolution of water structures in metal-organic frameworks for improved atmospheric water harvesting

Corrected small basis set Hartree‐Fock method for large systems

Superior Oxygen Electrocatalysis on RuSe_x Nanoparticles for Rechargeable Air Cathodes

Theoretical Insight into Gate-Opening Adsorption Mechanism and Sigmoidal Adsorption Isotherm into Porous Coordination Polymer

GFN2-xTB—An Accurate and Broadly Parametrized Self-Consistent Tight-Binding Quantum Chemical Method with Multipole Electrostatics and Density-Dependent Dispersion Contributions

Pathways for C–H bond cleavage of propane σ-complexes on PdO(101)

Adsorption of CO₂ on a PdO(101) Thin Film

Dispersion-corrected density functional theory calculations of the molecular binding of n-alkanes on Pd(111) and PdO(101)

High Selectivity for Primary C–H Bond Cleavage of Propane σ-Complexes on the PdO(101) Surface

Precursor-mediated dissociation of n-butane on a PdO(101) thin film