Harjasnoor Kakkar

Harjasnoor Kakkar
Autonomous University of Barcelona | UAB · Department of Chemistry

Master of Science

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2
Publications
127
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Introduction
Skills and Expertise
Spectral Analysis
Matrix Isolation
Electronic Structure
Computational Chemistry
Density Functional Theory
Physical Organic Chemistry

Publications

Publications (2)
Figura 2. Ejemplos de complejos de adsorción simulados. Los átomos...
Astroquímica computacional y fenómenos de superficies de los granos de polvo interestelar
Article
Full-text available
  • Dec 2023
El Universo es molecularmente rico. Su diversidad y complejidad químicas se reflejan en las prácticamente 300 especies detectadas en el medio interestelar, algunas formándose en las superficies de los granos de polvo interestelar. La Astroquímica se estudia tradicionalmente mediante observaciones astronómicas, combinadas con modelos astroquímicos y...
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Fig. 1. Set of iCOMs used in this study for the calculation of their...
Fig. 3. Correlation among DFT//HF-3c, DFT//DFT, and CCSD(T)//DFT BEs....
Computed BEs of iCOMs at different levels of theory. The energies are...
An Ab Initio Computational Study of Binding Energies of Interstellar Complex Organic Molecules on Crystalline Water Ice Surface Models
Chapter
Full-text available
  • Aug 2022
The interstellar medium is extremely heterogeneous in terms of physical environments and chemical composition. Spectroscopic observations in the recent decades have revealed the presence of gaseous material and dust grains covered in ices predominantly of water in interstellar clouds, the interplay of which may elucidate the existence of more than...
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