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Publications in Theoretical Chemistry

Confinement of Massless Dirac Fermions in the Graphene Matrix Induced by the B/N Heteroatoms

Physical Chemistry Chemical Physics
Theoretical ChemistryAstronomyPhysicsPhysical
2015English

Correction: Isomer-Specific Cryogenic Ion Vibrational Spectroscopy of the D2 Tagged Cs+(HNO3)(H2O)n=0–2 Complexes: Ion-Driven Enhancement of the Acidic H-Bond to Water

Physical Chemistry Chemical Physics
Theoretical ChemistryAstronomyPhysicsPhysical
2020English

Chemically Functionalized Germanene for Spintronic Devices: A First-Principles Study

Physical Chemistry Chemical Physics
Theoretical ChemistryAstronomyPhysicsPhysical
2016English

Study of Ca A- Or Co B-Site Substituted SrFeO3-δ Perovskites for Low Temperature Chemical Looping Applications

Physical Chemistry Chemical Physics
Theoretical ChemistryAstronomyPhysicsPhysical
2020English

Phase Separation in Pore-Spanning Membranes Induced by Differences in Surface Adhesion

Physical Chemistry Chemical Physics
Theoretical ChemistryAstronomyPhysicsPhysical
2020English

Direct Estimation of the Transfer Integral for Photoinduced Electron Transfer From TD DFT Calculations

Physical Chemistry Chemical Physics
Theoretical ChemistryAstronomyPhysicsPhysical
2017English

Thermodynamics and the Potential Energy Landscape: Case Study of Small Water Clusters

Physical Chemistry Chemical Physics
Theoretical ChemistryAstronomyPhysicsPhysical
2019English

Ice Nucleation Behaviour on Sol–gel Coatings With Different Surface Energy and Roughness

Physical Chemistry Chemical Physics
Theoretical ChemistryAstronomyPhysicsPhysical
2015English

Nanostructured Ir-Supported on Ti4O7 as a Cost-Effective Anode for Proton Exchange Membrane (PEM) Electrolyzers

Physical Chemistry Chemical Physics
Theoretical ChemistryAstronomyPhysicsPhysical
2016English

Concomitant Polymorphism and the Martensitic-Like Transformation of an Organic Crystal

Physical Chemistry Chemical Physics
Theoretical ChemistryAstronomyPhysicsPhysical
2017English

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