AK
0000-0002-6636-9180 Employment
Employment history is unavailable.
Education
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American Chemical Society ACS Reviewer Lab Certificate of Completion
Projects & Funding
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Publications (29)
- Molecular Tailoring Approach (MTA) Assisted Density Functional Theory Study for Large Core and Core‐Shell Nanocluster Quantum Dots Save
- Molecular Hydration of Carbonic Acid: Ab Initio Quantum Chemical and Density Functional Theory Investigation Save
- Influence of a Counterion on the Ion Atmosphere of an Anion: A Molecular Dynamics Study of LiX and CsX (X = F–, Cl–, I–) in Methanol Save
- Water clusters (H2O)n [n = 9–20] in external electric fields: Exotic OH stretching frequencies near breakdown Save
- Exploring electric field induced structural evolution of water clusters, (H[sub 2]O)[sub n] [n = 9--20]: Density functional approach Save
- Oxygen Interactions with Silica Surfaces: Coupled Cluster and Density Functional Investigation and the Development of a New ReaxFF Potential Save
- Structuring and destructuring effects along a pathway toward formation of zwitterionic glycine���(H2O)2 complex: many body analysis of clusters and molecular electrostatic potential investigations Save
- Examining the robustness of first-principles calculations for metal hydride reaction thermodynamics by detection of metastable reaction pathways Save
- Large-scale screening of metal hydrides for hydrogen storage from first-principles calculations based on equilibrium reaction thermodynamics Save
- Methanol clusters (CH[sub 3]OH)[sub n], n = 3--6 in external electric fields: Density functional theory approach Save