Akhil Shajan

6PUBLICATIONS
14CO-AUTHORS
Statistical mechanics, physical combinatorics and mathematical aspects of condensed matterTheoretical quantum chemistryComputational chemistry
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Publications (6)

|Jun 15, 2026
Quantum-Centric Alchemical Free Energy Calculations.

|Jun 04, 2026
Molecular Quantum Computations on a Protein.

|Oct 13, 2025
Accurate quantum-centric simulations of intermolecular interactions.

Danil Kaliakin, Akhil Shajan, Fangchun Liang

|Jul 08, 2025
Toward Quantum-Centric Simulations of Extended Molecules: Sample-Based Quantum Diagonalization Enhanced with Density Matrix Embedding Theory.

Akhil Shajan, Danil Kaliakin, Abhishek Mitra

|May 16, 2025
Implicit Solvent Sample-Based Quantum Diagonalization.

Danil Kaliakin, Akhil Shajan, Fangchun Liang

|Oct 23, 2023
Geometry Optimization: A Comparison of Different Open-Source Geometry Optimizers.

Akhil Shajan, Madushanka Manathunga, Andreas W Götz

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Frequent Collaborators

6 joint publications

Kenneth M Merz

4 joint publications

Danil Kaliakin

3 joint publications

Fangchun Liang

3 joint publications

Susanta Das