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The Journal of Chemical Physics|May 20, 2024
Hückel molecular orbital theory on a quantum computer: A scalable system-agnostic variational implementation with compact encodingHarshdeep Singh, Sonjoy Majumder, Sabyashachi MishraThe Journal of Chemical Physics|September 22, 2025
Blockwise optimization for projective variational quantum dynamics (BLOP-VQD): Algorithm and implementation for lattice systemsHarshdeep Singh, Sonjoy Majumder, Sabyashachi MishraThe Journal of Chemical Physics|July 31, 2023
Benchmarking of different optimizers in the variational quantum algorithms for applications in quantum chemistryHarshdeep Singh, Sonjoy Majumder, Sabyashachi MishraThe Journal of Chemical Physics|March 19, 2025
SHARC-VQE: Simplified Hamiltonian approach with refinement and correction enabled variational quantum eigensolver for molecular simulationHarshdeep Singh, Sonjoy Majumder, Sabyashachi MishraPhysical Chemistry Chemical Physics : PCCP|July 4, 2008
Structural and spectroscopic study of the excited electronic states of silver dihalides by quantum chemical methodsSabyashachi MishraThe Journal of Physical Chemistry. A|August 24, 2007
Theoretical calculation of the photodetachment spectra of XAuY- (X, Y = Cl, Br, and I)Sabyashachi MishraPhysical Chemistry Chemical Physics : PCCP|December 18, 2015
Structural and mechanistic insight into substrate binding from the conformational dynamics in apo and substrate-bound DapE enzymeDebodyuti Dutta, Sabyashachi MishraPhysical Chemistry Chemical Physics : PCCP|November 5, 2014
The structural and energetic aspects of substrate binding and the mechanism of action of the DapE-encoded N-succinyl-L,L-diaminopimelic acid desuccinylase (DapE) investigated using a hybrid QM/MM methodDebodyuti Dutta, Sabyashachi MishraThe Journal of Physical Chemistry. A|October 31, 2019
Light-Induced Spin Crossover in an Intermediate-Spin Penta-Coordinated Iron(III) ComplexSabyasachi Roy Chowdhury, Sabyashachi MishraBiophysical Journal|December 16, 2010
Quantitative analysis of ligand migration from transition networksSabyashachi Mishra, Markus MeuwlyPageof 11