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Nityananda Sahu

Observed name: Sahu, Nityananda
ORCID: 0009-0008-7015-8504
Observed ORCID: 0009-0008-7015-8504
OpenAlex ID: A5009856050
Quantum Chemical Investigations on Molecular Clusters
2014 · Shridhar R. Gadre, Sachin D. Yeole, et al. · Chemical Reviews · 215
Molecular Tailoring Approach: A Route forab InitioTreatment of Large Clusters
2014 · Nityananda Sahu, Shridhar R. Gadre · Accounts of Chemical Research · 137
MTASpec software for calculating the vibrational IR and Raman spectra of large molecules at ab initio level
2021 · Subodh S. Khire, Nityananda Sahu, et al. · Computer Physics Communications · 68
Appraisal of molecular tailoring approach for large clusters
2013 · Nityananda Sahu, Sachin D. Yeole, et al. · The Journal of Chemical Physics · 56
Vibrational infrared and Raman spectra of polypeptides: Fragments-in-fragments within molecular tailoring approach
2016 · Nityananda Sahu, Shridhar R. Gadre · The Journal of Chemical Physics · 45
Toward an Accurate and Inexpensive Estimation of CCSD(T)/CBS Binding Energies of Large Water Clusters
2016 · Nityananda Sahu, Gurmeet Singh, et al. · The Journal of Physical Chemistry A · 40
Low energy isomers of (H2O)25 from a hierarchical method based on Monte Carlo temperature basin paving and molecular tailoring approaches benchmarked by MP2 calculations
2014 · Nityananda Sahu, Shridhar R. Gadre, et al. · The Journal of Chemical Physics · 27
Accurate vibrational spectra via molecular tailoring approach: A case study of water clusters at MP2 level
2015 · Nityananda Sahu, Shridhar R. Gadre · The Journal of Chemical Physics · 24
Structures, energetics and vibrational spectra of CO2 clusters through molecular tailoring and cluster building algorithm
2012 · Sachin D. Yeole, Nityananda Sahu, et al. · Physical Chemistry Chemical Physics · 22
Structures, energetics and vibrational spectra of (H2O)32clusters: a journey from model potentials to correlated theory
2015 · Nityananda Sahu, Subodh S. Khire, et al. · Molecular Physics · 21
Instanton calculations of tunneling splittings in chiral molecules
2020 · Nityananda Sahu, Jeremy O. Richardson, et al. · Journal of Computational Chemistry · 17
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Quasi-relativistic approach to analytical gradients of parity violating potentials
2023 · Sascha A. Brück, Nityananda Sahu, et al. · The Journal of Chemical Physics · 13
Combining fragmentation method and high-performance computing: Geometry optimization and vibrational spectra of proteins
2023 · Nityananda Sahu, Subodh S. Khire, et al. · The Journal of Chemical Physics · 12
High-Level ab Initio Investigations on Structures and Energetics of N2O Clusters
2013 · Sachin D. Yeole, Nityananda Sahu, et al. · The Journal of Physical Chemistry A · 11
Exploring Structures and Energetics of Large OCS Clusters by Correlated Methods
2013 · Nityananda Sahu, Gurmeet Singh, et al. · The Journal of Physical Chemistry A · 10
Harnessing desktop computers for ab initio calculation of vibrational IR/Raman spectra of large molecules
2018 · Subodh S Khire, Nityananda Sahu, et al. · Journal of Chemical Sciences · 7
Assisting calculation of vibrational circular dichroism spectra by molecular tailoring approach
2025 · Simran Sharma, Subodh S. Khire, et al. · The Journal of Chemical Physics · 3
Tailoring approach for exploring vibrational features of large molecular systems: A short review
2025 · Subodh S Khire, Nityananda Sahu, et al. · Journal of Chemical Sciences · 2
Efficient Simulation of Raman Optical Activity Spectra via Molecular Tailoring Approach
2025 · Simran Sharma, Subodh S. Khire, et al. · Journal of Computational Chemistry · 1
Towards detection of molecular parity violation by microwave spectroscopy of CpRe(CH$_{3}$)(CO)(NO)
2023 · Sahu, Nityananda, Gaul, Konstantin, et al. · arXiv (Cornell University) · 1
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Electrostatic Potential and Tailoring Approach for Exploring Molecular Clusters
2022 · Shridhar R. Gadre, Nityananda Sahu · Elsevier eBooks · 1
Friedrich Hund: A Pioneer of Quantum Chemistry (1896–1997)
2022 · Shridhar R. Gadre, Nityananda Sahu · Resonance · 1
Cost-effective computation of CCSD(T) energies via fragmentation
2026 · Simran Sharma, Shridhar R. Gadre, et al. · Discover Molecules
Extending the Molecular Tailoring Approach for Reliable and Efficient Nuclear Magnetic Resonance Spectral Calculations
2026 · Simran Sharma, Subodh S. Khire, et al. · ChemPhysChem
Efficient High‐Level Quantum Chemical Exploration of Clathrate Hydrates via Fragmentation
2025 · Subodh S. Khire, Nityananda Sahu, et al. · Journal of Computational Chemistry
Works count: 29
Citation count: 734
H-index: 12
I10-index: 15
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