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. It's a field that allows me to bridge abstract theory with tangible outcomes, simulating how molecules behave when energized by light to map out their reaction pathways.

In parallel, I have contributed to computational studies on small molecule activation and bonding, driven by a need to understand the fundamental principles that govern our world. This has deepened my expertise in analyzing complex chemical bonds and reaction mechanisms, and my current research continues to explore new 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.