Molecular Modeling of Interactions of Diphosphonic Acid Based Surfactants with Calcium Minerals

Pradip, Beena Rai, T.K. Gundu Rao, +4

Langmuir

EngineeringSurfactantsComputational ChemistryChemistrySolution (Chemistry) +14

Insights into the formation of hydroxyl ions in calcium carbonate: temperature dependent FTIR and molecular modelling studies

Satish I. Kuriyavar, R. Vetrivel, S.G. Hegde, +3

Journal of Materials Chemistry

Temperature Dependent FtirEngineeringComputational ChemistryChemistryCalcite 104 +16

Molecular Modeling of Interactions of Alkyl Hydroxamates with Calcium Minerals

Pradip, Beena Rai, T.K. Gundu Rao, +4

Journal of Colloid and Interface Science

EngineeringPhysicochemical AnalysisBiomineralizationMineral-fluid InteractionCalcium Minerals +6

Calculation of²⁹Si and²⁷Al MAS NMR Chemical Shifts in Zeolite-β Using Density Functional Theory:  Correlation with Lattice Structure

G. Valerio, Annick Goursot, R. Vetrivel, +3

Journal of the American Chemical Society

EngineeringComputational ChemistryChemistrySpectra-structure CorrelationLattice Structure +14

Crystalline, microporous zirconium silicates with MFI structure

Bhavana Rakshe, V. Ramaswamy, S.G. Hegde, +2

Catalysis Letters

The Local Hard−Soft Acid−Base Principle:  A Critical Study

Saïlaja Krishnamurty, Ram Kinkar Roy, R. Vetrivel, +2

The Journal of Physical Chemistry A

Cluster ScienceCritical StudyEngineeringPhysicsDimer Cluster Model +11

Study of the Activity of Ga-ZSM-5 in the de-NOx Process by a Combination of Quantum Chemistry, Molecular Dynamics, and Computer Graphics Methods

Hiroaki Himei, Michiyuki Yamadaya, Momoji Kubo, +3

The Journal of Physical Chemistry

De-nox ProcessMolecular SciencesEngineeringChemical ThermodynamicsPhysics +11

Physicochemical Investigations of the Basicity of the Cation Exchanged ETS-10 Molecular Sieves

Suresh B. Waghmode, R. Vetrivel, Suryakant G. Hegde, +2

The Journal of Physical Chemistry B

Materials ScienceInorganic ChemistryChemical EngineeringMolecular SieveEngineering +13

Zn-Doped CeO₂ Nanorods for Glycerol Carbonylation with CO₂

Nagendra Kulal, R. Vetrivel, N. Sai Krishna, +1

ACS Applied Nano Materials

Materials ScienceCo2 ActivationChemical EngineeringCatalytic MaterialEngineering +10

Density functional theory calculations of the reaction pathway for methane activation on a gallium site in metal exchanged ZSM-5

Ewa Brocławik, Hiroaki Himei, Michiyuki Yamadaya, +3

The Journal of Chemical Physics

EngineeringMethane MoleculeComputational ChemistryChemistryReaction Pathway +16