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ELECTRONIC STRUCTURE THEORY GROUP

“A model is a lie that helps you see the truth”.

Howard Skipper

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We are a group of theoretical chemists who use computers to solve chemical and biological problems. We use quantum chemical methods for our simulations and believe in makings our own tools.

NEWS

Congratulations for receiving Research Excellence Award

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A Reduced Cost Two-Component Relativistic Equation-of-Motion Coupled Cluster Method for Ionization Potential

Congratulations, Somesh for his new paper.

Date - 14.09.2025

A low-cost four-component relativistic coupled cluster linear response theory based on perturbation sensitive natural spinors

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Congratulations, Sudipta and Amrita for their new paper.

Date - 24.07.2025

Laser-Induced Graphene Nanofibers Enable Bacteriophage MS2 Inactivation in Sub-Microseconds through Local Electric Field Enhancement

Congratulations, Jishnu and Sir for their new paper.

Date - 09.06.2025

Frozen Natural Spinors for Cholesky Decomposition-Based Two-Component Relativistic Coupled Cluster Method

Congratulations, Somesh for his new paper.

Date - 23.04.2025

A Spin-Free Exact Two-Component Linear Response Coupled Cluster Theory for the Estimation of Frequency-Dependent Second-Order Properties

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Congratulations, Sudipta and Tamoghna for their new paper.

Date - 28.03.2025

A relativistic third-order algebraic diagrammatic construction theory for electron detachment, attachment, and excitation problems

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Congratulations, Sudipta and Tamoghna for their new paper.

Date - 11.03.2025

Double ionization potential equation-of-motion coupled-cluster approach with full inclusion of 4-hole–2-particle excitations and three-body clusters

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Congratulations, Sir for his new paper.

Date - 10.02.2025

Analytic calculation of transition dipole moment using four-component relativistic equation-of-motion coupled-cluster expectation value approach

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Congratulations Tamoghna, Sudipta, and Somesh for their new paper.

Date - 05.02.2025

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Impact of solvation on the electronic resonances in uracil

Congratulations, Divya and Sir for their new paper.

Date - 28.01.2025

Electron Attachment to the Nucleobase Uracil in Diethylene Glycol: The Signature of a Doorway

Congratulations, Jishnu and Pooja for their new paper.

Date - 02.09.2024

Efficient State-Specific Natural Orbital Based Equation of Motion Coupled Cluster Method for Core-Ionization Energies: Theory, Implementation, and Benchmark

Congratulations, Amrita for her new paper.

Date - 29.07.2024

A reduced cost four-component relativistic unitary coupled cluster method for atoms and molecules

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Congratulations, Kamal, Sudipta, and Tamoghna for their new paper.

Date - 15.07.2024

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Relativistic equation-of-motion coupled-cluster-theory analysis of blackbody radiation shift in the clock transition of Zn I

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Congratulations, Somesh for his new paper.

Date - 10.06.2024

Shape resonance induced electron attachment to cytosine: The effect of aqueous media

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Congratulations, Pooja for her new paper.

Date - 01.12.2023

State-specific frozen natural orbital for reduced-cost algebraic diagrammatic construction calculations: The application to ionization problem

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Congratulations, Tamoghna, and Bhavnesh, for their new paper.

Date - 03.08.2023

Secondary Electron Attachment-Induced Radiation Damage to Genetic Materials

Congratulations, Jishnu, Divya, and Pooja, for their new paper.

Date - 15.03.2023

Electron Attachment to DNA: The Protective Role of Amino Acids

Congratulations, Pooja and Jishnu, for their new paper.

Date - 07.03.2023

Electron Attachment to Wobble Base Pairs

Congratulations, Jishnu, Arnab, and Divya, for their new paper.

Date - 09.01.2023

A low-cost four-component relativistic equation-of-motion coupled-cluster method based on frozen natural spinors: Theory, implementation, and benchmark

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Congratulations Kshitij and Somesh for their new paper.

Date - 22.11.2022

Pair Natural Orbital Equation-of-Motion Coupled-Cluster Method for Core Binding Energies: Theory, Implementation, and Benchmark

Congratulations Rakesh, Santosh and Arnab for their new paper.

Date - 05.07.2022

A reduced cost four-component relativistic coupled cluster method based on natural spinors

Congratulations Somesh for his new paper.

Date - 27.05.2022

The performance of approximate EOM-CCSD for ionization potential and electron affinity of genetic material subunits: A benchmark investigation

Congratulations Divya for her new paper.

Date - 15.04.2022

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A similarity transformed second-order approximate coupled cluster method for the excited states: Theory, implementation, and benchmark

Congratulations Soumi & Tamoghna for their new paper.

Date - 03.01.2022

A Core–Valence Separated Similarity Transformed EOM-CCSD Method for Core-Excitation Spectra

Congratulations Santosh for her new paper.

Date - 24.11.2021

Doorway mechanism for Electron Attachment Induced DNA Strand Break

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Congratulations Jishnu & Divya for their new paper.

Date - 03.10.2021

An efficient Fock space multi-reference coupled cluster method based on natural orbitals: Theory, implementation, and benchmark

Congratulations Soumi for her new paper.

Date - 02.07.2021

Electron Attachment to Cytosine: The Role of Water

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Congratulations Pooja for her new paper.

Date - 28.05.2021

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