Hello, I'm

Kalyan Singh.

Versatile and research-oriented computational chemist with Ph.D. research focused on excited-state dynamics and photodissociation of small molecules, combining deep theoretical insight with practical simulation skills.

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A portrait of Kalyan Singh

About Me

For the past three years, I have been working on excited-state dynamics, with a particular focus on the photodissociation dynamics of small molecules using trajectory surface-hopping techniques. My recent work on acetonitrile photodissociation was presented at TCS 2023.

In parallel, I have contributed to computational studies on small molecule activation and bonding, with peer-reviewed publications covering CO₂ reduction mechanisms and Y-Ge bonded yttrium germole dianion complexes. My current research continues to explore nonadiabatic pathways in molecular photodissociation dynamics.

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

Banaras Hindu University

2019 - 2021

Ph.D in Computational Chemistry

Indian Institute of Science Education and Research Kolkata

2016 - 2018

M.Sc. in Chemistry

Indian Institute of Technology, Bombay

2013 - 2016

B.Sc. in Chemistry (Hons.)

Midnapore College, Vidyasagar University

Research Experience

A summary of my peer-reviewed publications, presentations, and key projects.

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 bons"

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

Instructor: Prof. Rodney A. Fernandes, IIT Bombay

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

CASSCFTDDFTEDA-NOCVNBOQTAIMSurface-Hopping

Application Areas

Photodissociation DynamicsMultireference Electronic StructureCharge & Bonding AnalysisSpin-State AnalysisTransition State Search & IRC

Software & Tools

Quantum Chemistry Packages

GaussianADFOpenMolcasSHARCAIMAII

Visualization Tools

GaussViewChemcraftCYLviewVMDMoldenMercury

Drawing and Reporting

ChemDrawISIS Draw

Programming & Systems

Programming & Scripting

PythonBash/ShellHTML

System & Workflow

LinuxMac OSWindowsGit, GitHubConda, venv

Tools & Utilities

VS CodeVimNanoMatplotlibOriginExcelBatch Processing

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 in 2018 & 2019.

🔬

IIT JAM Success

Qualified the Joint Admission Test for Masters in 2016.