Dr. Tamalika Ash is a highly accomplished and dedicated researcher with expertise in theoretical chemistry. She holds a Ph.D. and is currently working as a Post-doctoral Research Associate at Ames National Laboratory, Iowa State University, under the supervision of Dr. Marilú Pérez García. Her research spans various aspects of electronic properties, reaction mechanisms, and molecular design, particularly focusing on toxic and biologically active molecules.

Author Metrics:

Citations:

Total Citations: 155

Citations h-index: 126

h-index:

h-index: 8

This means that there are 8 papers in the list that have been cited at least 8 times each. The h-index is a measure of both the productivity and impact of a researcher’s work.

i10-index:

i10-index: 7

The i10-index is the number of publications with at least 10 citations. An i10-index of 7 implies that there are 7 publications that have been cited at least 10 times each.

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Education:

Ph.D. in Chemistry (2013-2019) – Indian Association for the Cultivation of Science, West Bengal, India (Degree awarded by Jadavpur University).

M.Sc. Chemistry (2011-2013) – Indian Institute of Technology (IIT) Kanpur, Uttar Pradesh, India.

B.Sc. Chemistry (Hons.) (2008-2011) – Barrackpore Rastraguru Surendranath College, West Bengal State University, India.

Research Focus:

Dr. Ash’s research primarily revolves around theoretical exploration of electronic properties and reaction mechanisms of toxic and biologically active molecules. Her work encompasses areas such as the stability of metal-ligand complexes, separation mechanisms of rare-earth elements, and complexation phenomena of various cations with extracting agents. She has also explored molecular dynamics, hydrogen storage mechanisms, and catalytic processes.

Professional Journey:

Post-doctoral Research Associate, Ames National Laboratory, Iowa State University, USA (2022 – present).

Post-doctoral Research Associate, Indian Association for the Cultivation of Science, West Bengal, India (2019 – 2022).

Ph.D., Indian Association for the Cultivation of Science (2013 – 2019).

Honors & Awards:

SERB-National Post Doctoral Fellowship (NPDF) – 2021.

Council of Scientific and Industrial Research (CSIR) Fellowship – 2012.

Japan Society for the Promotion of Science (JSPS) Post-doctoral Fellowship – 2021.

JUAN DE LA CIERVA-FORMACION 2020 FJC2020 post-doctoral fellowship – 2020.

Publications Top Noted & Contributions:

DFT-based investigation of solvation of Nd(III)/Yb(III) cations in room-temperature ionic-liquid

Rare-earth cations studied: Nd(III) and Yb(III).

Room-temperature ionic-liquid (RTIL): [MMI][PF6], consisting of 1,3-dimethyl-imidazolium+ and PF6−.

Methodology:

DFT study conducted on the solvation of RE cations in the gas phase.

Continuum solvation model employed with RTIL parameters to investigate solvation in the RTIL medium.

Formation of the first solvation shell explored, where PF6− anions directly bond with the Ln(III) cation.

Second solvation shell formed by surrounding the first shell with [MMI]+ cations.

Binding Energy Analysis:

Binding energy values calculated to assess the stability of PF6− coordinated complexes.

Number of PF6− ligands varied, starting with three ligands and increasing until the maximum binding energy in the RTIL medium is reached.

Coordination number and binding modes of PF6− dependent on the size of the RE cation.

Yb-complexes found to have relatively greater binding energy than Nd-complexes in the first solvation shell.

Conformer Analysis:

Boltzmann population analysis performed to identify the most dominant conformer among each category of PF6− coordinated complexes.

Charge Analysis:

Natural Population Analysis used to study the charge distribution on the RE cations after complexation with PF6−.

Yb-centers found to have a greater reduction in charge compared to Nd-centers, indicating stronger bonding between Yb and PF6−.

Conclusion:

The computational investigation provides an in-depth understanding of the complexation phenomena of RE cations in RTIL.

The findings may have practical implications for the separation of RE cations using RTIL.

Dr. Ash has made significant contributions to the field, with several research papers published in reputable journals. Some notable publications include studies on stability constants of metal-ligand complexes, solvation of lanthanide cations, and catalytic efficiency of non-metalated pincer-like phosphorus compounds.

“Multiple Li+- and Mg2+-decorated PAHs: potential systems for reversible hydrogen storage”

• Authors: A. Ghosh, T. Debnath, T. Ash, A.K. Das
• Published in RSC Advances (2017, Volume 7, Issue 16, Pages 9521-9533)
• This study explores the potential of multiple Li+ and Mg2+ decorated polycyclic aromatic hydrocarbons (PAHs) as systems for reversible hydrogen storage.

“Hydrolysis of ammonia borane and metal amidoboranes: A comparative study”

• Authors: T. Banu, T. Debnath, T. Ash, A.K. Das
• Published in The Journal of Chemical Physics (2015, Volume 143, Issue 19)
• The publication presents a comparative study on the hydrolysis of ammonia borane and metal amidoboranes, providing insights into the reaction mechanisms.

“Structural and thermodynamic aspects of Li n @C x endohedral metallofullerenes: a DFT approach”

• Authors: T. Debnath, J.K. Saha, T. Banu, T. Ash, A.K. Das
• Published in Theoretical Chemistry Accounts (2016, Volume 135, Pages 1-19)
• This work employs density functional theory (DFT) to investigate the structural and thermodynamic aspects of lithium-decorated endohedral metallofullerenes.

“Exploration of unimolecular gas-phase detoxication pathways of sarin and soman: a computational study from the perspective of reaction energetics and kinetics”

• Authors: T. Ash, T. Debnath, T. Banu, A.K. Das
• Published in Chemical Research in Toxicology (2016, Volume 29, Issue 9, Pages 1439-1457)
• The publication delves into the computational study of the unimolecular gas-phase detoxication pathways of sarin and soman, focusing on reaction energetics and kinetics.

“Investigation of agostic interaction through NBO analysis and its impact on β-hydride elimination and dehydrogenation: a DFT approach”

• Authors: T. Debnath, T. Ash, T. Banu, A.K. Das
• Published in Theoretical Chemistry Accounts (2016, Volume 135, Pages 1-14)
• This work investigates agostic interactions through Natural Bond Orbital (NBO) analysis, studying their impact on β-hydride elimination and dehydrogenation processes using density functional theory (DFT).

Research Timeline:

Post-doctoral Research at Ames National Laboratory (2022 – present).

Post-doctoral Research at Indian Association for the Cultivation of Science (2019 – 2022).

Doctoral Research at Indian Association for the Cultivation of Science (2013 – 2019).

Master’s in Chemistry at IIT Kanpur (2011 – 2013).

Bachelor’s in Chemistry (Hons.) at Barrackpore Rastraguru Surendranath College (2008 – 2011).