Research theme 01
Excited-State Dynamics
Studying nonadiabatic molecular behavior with multireference electronic-structure methods and trajectory surface-hopping simulations.
Hello, I'm
Kalyan Singh.
Ph.D. researcher in computational chemistry, investigating excited-state dynamics and the photodissociation of small molecules through theoretical insight and practical simulation.
- Excited-state dynamics
- Trajectory surface hopping
- Density functional theory
About Me
My research focuses on excited-state dynamics, particularly the photodissociation of small molecules using trajectory surface-hopping techniques. It bridges abstract theory with tangible outcomes by simulating how energized molecules move through reaction pathways.
In parallel, I have worked on computational studies of small-molecule activation and bonding using density functional theory (DFT), with a focus on identifying and analyzing intermediates and transition states along reaction pathways. This work has strengthened my understanding of complex chemical bonding and reaction mechanisms, while my current research continues to explore nonadiabatic pathways in molecular photodissociation dynamics.
Beyond research, I enjoy programming, scientific computing, and building practical digital tools. I am particularly interested in using technology to automate workflows, explore ideas, and turn them into useful systems.
Location // Kharagpur, India
Phone // +91 9564602455
Education
My academic journey has built a strong foundation in chemistry and computational research.
2022 - Present
Ph.D. in Computational Chemistry
2019 - 2021
Doctoral Research in Computational Chemistry
2016 - 2018
M.Sc. in Chemistry
2013 - 2016
B.Sc. in Chemistry (Hons.)
Research Experience
A summary of my peer-reviewed publications, presentations, and key projects.
Research theme 02
Photodissociation Mechanisms
Mapping light-driven reaction pathways in small molecules to understand how energy redistributes and bonds break.
Research theme 03
Bonding & Small-Molecule Activation
Using Density functional theory (DFT) to investigate chemical bonding, activation pathways, and reaction mechanisms.
Selected Publications
2021 // Chemistry - An Asian Journal
Metal-Free CO₂ Reduction to CO
"Computational Exploration of Mechanistic Avenues in Metal-Free CO₂ Reduction to CO by Disilyne Bisphosphine Adduct and Phosphonium Silaylide"
2021 // Dalton Transactions
Yttrium Germole Dianion Complexes
"Yttrium germole dianion complexes with Y-Ge bonds"
Poster Presentations
Dec 2023 // TCS 2023, IIT Madras
Photodissociation Dynamics of Acetonitrile
Presented a trajectory surface-hopping study at the Theoretical Chemistry Symposium.
Sep 2021 // 27th CRSI National Symposium
Metal-Free CO₂ Activation
Presented a computational exploration of CO₂ activation by disilyne bisphosphine adduct and disilenes.
May 2021 // RCS-IISER Desktop Seminar
Role of Disilene Substituents
Presented a computational study on the role of disilene substituents toward CO₂ activation.
Master Project
July 2017 - May 2018
Asymmetric Bis-allylation of Imines
Developed the asymmetric allylation of bis-imines by employing a chiral π-allylpalladium complex to furnish the bis-homoallylamines in good yields and enantioselectivity.
Technical Skills
A curated list of the computational methods, software, and systems I am proficient in.
Computational Expertise
Theoretical Methods
Application Areas
Software & Tools
Quantum Chemistry Packages
Visualization Tools
Drawing and Reporting
Programming & Systems
Programming & Scripting
System & Workflow
Tools & Utilities
Achievements
A selection of my professional and academic milestones.
CSIR NET JRF Qualified
Successfully qualified for the Junior Research Fellowship in 2018.
GATE Qualified
Cleared the Graduate Aptitude Test in Engineering with AIR - 199.
IIT JAM Success
Qualified the Joint Admission Test for Masters in 2016.