Anjali Krishna P. K.
Summary
Seeking a challenging position to achieve great heights as a computational chemist, and always ensure to work in a quality sector where my efforts contribute optimistically to the environment and society.
Overview
6
6
years of professional experience
Work History
Research Fellow
Council of Scientific and Industrial Research- National Institute for Interdisciplinary Science and Technology (CSIR-NIIST)
Thiruvananthapuram
08.2018 - 05.2024
- Expertise in handling Gaussian software to tackle research problems using ab initio, semi-empirical, and Density functional theory (DFT) methodologies
- Experience in application of advanced computational technologies in predicting reaction mechanisms, catalytic reaction pathways, free energy calculations etc. in collaboration with experimental teams
- Experience in deciphering various reaction mechanisms such as catalytic formal conjugate addition and hydrosilylation tetrel bond mechanisms using DFT
- Experienced in applying advanced computational technologies to predict reaction mechanisms, catalytic reaction pathways, free energy calculations, etc., in collaboration with experimental teams.
- Expertise in using Gaussian software to address research problems through ab initio, semi-empirical, and Density Functional Theory (DFT) methodologies.
- Proficient in deciphering various reaction mechanisms, such as catalytic formal conjugate addition and hydrosilylation tetrel bond mechanisms using DFT.
- Engaged in predicting photophysical and excited-state properties by employing Time-Dependent Density Functional Theory (TD-DFT) methods to validate experimental findings.
- Expertise in topology studies of electrostatic potential and electron density, with experience solving chemical problems involving aromaticity, electron delocalization, nature of carbon-carbon bonds, through-space effects, etc., using topology analysis.
- Practical experience in QM/MM hybrid ONIOM, intrinsic reaction coordinate (IRC) calculations, NBO charge analysis, Atomic Polar Tensor (APT) charge analysis, and Frontier Molecular Orbital analysis.
- Proven ability to establish strong working relationships across the organization to define and solve problems that benefit the entire team.
Education
Doctor of Philosophy - Chemical Sciences
CSIR - National institute for Interdisciplinary Science and Technology
Thiruvananthapuram, Kerala, India12.2024
M. Sc - Chemistry
National Institute of Technology
Tiruchirappalli, Tamilnadu, India12.2017
Bachelor of Science - Chemistry
Providence Women's College
Kozhikode, Kerala, India12.2015
Skills
- Application of advanced computational technologies in molecular modelling
- Compiling and executing programs within a Linux environment
- Experience working in command line interfaces
- Experience working in high performance computers (HPC) and using various databases
- Fluency in scripting programming languages (eg, Python)
- Knowledge of command line interface and bash scripting
- Software for computational chemistry: Gaussian, Gauss View, Chem Draw Ultra, Chemcraft, DAMQT (Deformed atoms in molecules Quantum Theory), QTAIM (Quantum Theory of Atoms in Molecules), ACID (Anisotropy of the Induced Current Density)
- Operating Systems: MS windows, Unix/Linux, grid/cluster supercomputer
- Programming/Scripting: Shell scripting, Python and Machine Learning (ongoing course)
- Databases: Google scholar, Web of Science, Sci-Finder, Scopus, Connected papers, PubMed, CCDC (The Cambridge Crystallographic Database)
Research Publications
- Utilization of the Through-Space effect to Design Donor-Acceptor Systems of Pyrrole, Indole, Isoindole, Azulene and Aniline, Phys. Chem. Chem. Phys., 2024, 26, 1340-1351, 232
- Topology of Electrostatic Potential and Electron Density Reveals a Covalent to Non-covalent Carbon-Carbon Bond Continuum, Phys. Chem. Chem. Phys., 2023, 25, 25191-25204, 0
- Electrostatic Potential for Exploring Electron Delocalization in Infinitenes, Circulenes, and Nanobelts, J. Org. Chem., 2023, 88, 7, 4123-4133, 0
- New Boomerang-shaped Host Materials for Phosphorescent Organic Light-Emitting Diodes, Synth. Met., 2022, 291, 117185, 0
- Catalytic Formal Conjugate Addition: Direct Synthesis of δ-Hydroxynitriles from Nitriles and Allylic Alcohols, ACS Catal., 2022, 12, 2191-2204, 0
- Molecular Electrostatic Potential Analysis: A Powerful Tool to Interpret and Predict Chemical Reactivity, Wiley Interdiscip. Rev. Comput. Mol. Sci., 2022, 12, e1601, 0
- Ruthenium (II)-Catalyzed Regioselective 1, 2-Hydrosilylation of N-Heteroarenes and Tetrel Bonding Mechanism, ACS Catal., 2021, 11, 5885-5893, 0
- Antiaromaticity-Aromaticity Interplay in Fused Benzenoid Systems using Molecular Electrostatic Potential Topology, J. Phys. Chem. A, 2021, 125, 5999-6012, 0
- Electrostatic Topographical Viewpoint of π-Conjugation and Aromaticity of Hydrocarbons, J. Phys. Chem. A, 2019, 123, 10139-10151, 0
Contributions to Academic Conferences
- Electrostatic topographical viewpoint of π-conjugation and aromaticity of hydrocarbons, National conference on New Frontiers in Chemistry-from Fundamentals to Applications-III (NFCFA2019), December 20-22, 2019, BITS Pilani, K K Birla Goa Campus, False
- Antiaromaticity-aromaticity interplay in fused Benzenoid systems using molecular electrostatic potential topology, Theoretical Chemistry Symposium (TCS 2021), 11 - 14 December 2021, IISER Kolkata, IACS Kolkata, Kalyani University and S.N. Bose National Centre for Basic Sciences Kolkata, False
- Antiaromaticity-aromaticity interplay in fused Benzenoid systems using molecular electrostatic potential topology, DAE-BRNS Symposium on Current Trends in Theoretical Chemistry (CTTC-2022), September 22-24, 2022, DAE Convention Centre, Anushaktinagar, Mumbai, True
Honours and Awards
- Qualified Joined Admission Tests for Master of Science (JAM), an all India Entrance examination for admission to MSc programs at Indian Institutes of Technology, Indian Institute of Science and National Institutes of Technology.
- Qualified CSIR-National Eligibility Test, the toughest national level exam for the post of Assistant Professor (NET) and Junior Research Fellowship (JRF) award in Indian universities and colleges.
- Awarded Junior Research Fellowship, University Grants Commission, New Delhi, India.
- Awarded Senior Research Fellowship, University Grants Commission, New Delhi, India.
Research Summary
Computational chemist with over 5 years of experience in applying advanced computational technologies to computational modeling. Possesses a strong scientific understanding of chemistry and expertise in compiling and executing programs within a Linux environment. Demonstrates a robust scientific track record with nine publications in international peer-reviewed SCI journals. Excellent written and verbal communication skills, with the ability to explain complex ideas to both theoretical scientists and experimental chemists. Open and interested in learning new tools and technologies. Growth-oriented and continuously striving to upgrade skills and expertise.
Languages
- English
- Malayalam
- Hindi
- Tamil
References
- Dr. C. H. Suresh, Chief Scientist and Professor AcSIR, Chemical Sciences and Technology Division, CSIR-National Institute for Interdisciplinary Science and Technology, Thiruvananthapuram, Kerala, 695 019, sureshch@gmail.com; sureshch@niist.res.in, +919446552294
- Dr. C. Gunanathan, Professor, School of Chemical Sciences, National Institute of Science Education and Research, Bhubaneswar, Odisha, 752 050, +91-674-249-4156, gunanathan@niser.ac.in
- Dr. Shridhar R. Gadre, Honorary Distinguished Professor and INSA Senior Scientist, Chemistry and Scientific Computing, Modelling & Simulation, Savitribai Phule Pune University, Pune, Maharashtra, 411007, gadresr007@gmail.com
Research Projects
- Activity of Analogues of Piperine and its Activity in Drug Metabolism. (11/2016 - 06/2017)
- Studies on the Effect of Added Solutes on the Critical Solution Temperature (CST) of Phenol- Water System. (11/2014 - 03/2015)
Timeline
Research Fellow
Council of Scientific and Industrial Research- National Institute for Interdisciplinary Science and Technology (CSIR-NIIST)
08.2018 - 05.2024
Doctor of Philosophy - Chemical Sciences
CSIR - National institute for Interdisciplinary Science and Technology
M. Sc - Chemistry
National Institute of Technology
Bachelor of Science - Chemistry
Providence Women's College
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