Can Hakanoglu

Theory of surface chemistry and reactivity of reducible oxides

Determination of Surface Exchange Coefficients of LSM, LSCF, YSZ, GDC Constituent Materials in Composite SOFC Cathodes

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

LOBSTER: A tool to extract chemical bonding from plane‐wave based DFT

The ORCA quantum chemistry program package

Titanium Dioxide-Based Nanomaterials for Photocatalytic Fuel Generations

Software update: the ORCA program system, version 4.0

Progress and Perspectives of Electrochemical CO₂ Reduction on Copper in Aqueous Electrolyte

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

CO ₂ electroreduction to ethylene via hydroxide-mediated copper catalysis at an abrupt interface

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

Stability and Effects of Subsurface Oxygen in Oxide-Derived Cu Catalyst for CO₂ Reduction

Evolution of self-sustained kinetic oscillations in the catalytic oxidation of propane over a nickel foil

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)

Surface Adsorption Energetics Studied with “Gold Standard” Wave-Function-Based Ab Initio Methods: Small-Molecule Binding to TiO₂(110)

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

Control of metal-support interactions in heterogeneous catalysts to enhance activity and selectivity

Corrected small basis set Hartree‐Fock method for large systems

Superior Oxygen Electrocatalysis on RuSe_x Nanoparticles for Rechargeable Air Cathodes

Synthesis and catalytic properties of metal nanoparticles: Size, shape, support, composition, and oxidation state effects

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

Software update: The ORCA program system—Version 5.0

Recent Advances in the Catalytic Oxidation of Volatile Organic Compounds: A Review Based on Pollutant Sorts and Sources

Au nanoparticle scaffolds modulating intermolecular interactions among the conjugated azobenzenes chemisorbed on curved surfaces: tuning the kinetics of cis–trans isomerisation

Methyl Formate Production on TiO₂(110), Initiated by Methanol Photocatalysis at 400 nm

Lowering the Temperature of Solid Oxide Fuel Cells

Strong Kinetic Isotope Effect in the Dissociative Chemisorption of H₂ on a PdO(101) Thin Film

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

Facile C−H Bond Cleavage and Deep Oxidation of Propane on a PdO(101) Thin Film

Oxidation of Methanol on a PdO(101) Thin Film

CO Adsorption on Clean and Oxidized Pd(111)

Intrinsic Ligand Effect Governing the Catalytic Activity of Pd Oxide Thin Films

Molecular adsorption of small alkanes on a PdO(101) thin film: Evidence of σ-complex formation