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Publications by Chaitanya K. Narula

Ab Initio Density Functional Calculations and Infra-Red Study of CO Interaction With Pd Atoms on Θ-Al2O3 (010) Surface

Scientific Reports

Multidisciplinary

English

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Ab Initio Calculations for SrTiO3 (100) Surface Structure

AIP Conference Proceedings

English

Combining Ab Initio and Density Functional Theories With Semiempirical Methods

Journal of Chemical Physics

Theoretical Chemistry

English

Density Functional Theory Calculations of the Oxidative Dehydrogenation of Propane on the (010) Surface of V2O5†

Journal of Physical Chemistry B

Theoretical Chemistry

Materials Chemistry

English

Ab Initio Calculations of Dilithiopropenes

Proceedings of the National Academy of Sciences of the United States of America

Multidisciplinary

English

Ab-Initio Density-Functional Lattice-Dynamics Studies of Ice

Canadian Journal of Physics

English

Ab Initio Calculations of Reactions With Light Nuclei

EPJ Web of Conferences

English

The Quadricyclane to Norbornadiene Radical Cation Rearrangement: An Ab Initio and Density Functional Study.

Acta Chemica Scandinavica

English

Molecular Structure and Vibrational Analysis of 1-Bromo-2-Chlorobenzene Using Ab Initio HF and Density Functional Theory (B3LYP) Calculations

Journal of Atomic, Molecular, and Optical Physics

English

Effective Mass and Fermi Surface Complexity Factor From Ab Initio Band Structure Calculations

npj Computational Materials

Mechanics of Materials

Materials Science

Computer Science Applications

English