Shridhar R. Gadre - Publications, H-index & Citations

Hydrogen bond energy estimation (H-BEE) in large molecular clusters: A Python program for quantum chemical investigations

IF3.1

2023-11-13

OAAI

Khire, Subodh S.; Nakajima, Takahito; Gadre, Shridhar R.

Combining fragmentation method and high-performance computing: Geometry optimization and vibrational spectra of proteins

IF4.8

2023-10-04

PREAI

Ahirwar, Mini Bharati; Khire, Subodh S.; Gadre, Shridhar R.; Deshmukh, Milind M.

Ring-Polymer Instanton Tunneling Splittings of Tropolone and Isotopomers using a ?-Machine Learned CCSD(T) Potential: Theory and Experiment Shake Hands

IF3.1

2023-07-31

PREAI

Sahu, Nityananda; Khire, Subodh S.; Gadre, Shridhar R.

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

IF15.6

2023-04-20

OAAI

Nandi, Apurba; Laude, Gabriel; Khire, Subodh S.; Gurav, Nalini D.; Qu, Chen; Conte, Riccardo; Yu, Qi; Li, Shuhang; Houston, Paul L.; Gadre, Shridhar R.; Richardson, Jeremy O.; Evangelista, Francesco A.; Bowman, Joel M.

Electrostatic Potential for Exploring Electron Delocalization in Infinitenes, Circulenes, and Nanobelts

JOURNAL OF ORGANIC CHEMISTRY

IF3.6

2023-03-23

PREAI

Anjalikrishna, Puthannur K.; Gadre, Shridhar R.; Suresh, Cherumuttathu H.

DAMQT 3: Advanced suite for the analysis of molecular density and related properties in large systems

Development and testing of an algorithm for efficient MP2/CCSD(T) energy estimation of molecular clusters with the 2-body approach

IF3.4

2022-10-01

OAAI

Kumar, Anmol; Lopez, Rafael; Martinez, Frank; Ramirez, Guillermo; Ema, Ignacio; Zorrilla, David; Yeole, Sachin D.; Gadre, Shridhar R.

MTASpec software for calculating the vibrational IR and Raman spectra of large molecules at ab initio level

IF4.8

2022-05-06

PREAI

Khire, Subodh S.; Gadre, Shridhar R.

Theoretical and experimental study of IR spectra of large phenol-acetylene clusters, Ph(Ac)n for 8 ≤ n ≤ 12

IF3.4

2022-01-01

PREAI

Khire, Subodh S.; Sahu, Nityananda; Gadre, Shridhar R.

JOURNAL OF THE INDIAN CHEMICAL SOCIETY

IF3.4

2021-08-01

OAAI

Kabadi, Eknath M.; Khire, Subodh S.; Pingale, Subhash S.; Gadre, Shridhar R.; Chiba, Takashi; Fujji, Asuka

Electrostatic Potential Topology for Probing Molecular Structure, Bonding and Reactivity

MOLECULES

IF4.6

2021-05-29

135

OAAI

Gadre, Shridhar R.; Suresh, Cherumuttathu H.; Mohan, Neetha

Molecular Tailoring Approach for the Estimation of Intramolecular Hydrogen Bond Energy

MOLECULES

IF4.6

2021-05-14

OAAI

Deshmukh, Milind M.; Gadre, Shridhar R.

Harmonizing accuracy and efficiency: A pragmatic approach to fragmentation of large molecules

PAREMD: A parallel program for the evaluation of momentum space properties of atoms and molecules

IF3.1

2018-08-13

PREAI

Khire, Subodh S.; Bartolotti, Libero J.; Gadre, Shridhar R.

Special Issue: Molecular Electron Densities and Electrostatic Potentials Preface

IF3.4

2018-03-01

PREAI

Meena, Deep Raj; Gadre, Shridhar R.; Balanarayan, P.

Electrostatics for probing lone pairs and their interactions 用于探测孤对及其相互作用的静电学

IF4.8

2018-02-09

PREAI

Gadre, Shridhar R.; Suresh, C. H.

Topology of molecular electron density and electrostatic potential with DAMQT

IF4.8

2017-11-01

PREAI

Bijina, Padinjare Veetil; Suresh, Cherumuttathu H.; Gadre, Shridhar R.

A combined theoretical and experimental study of phenol-(acetylene)n (n ≤ 7) clusters

IF3.4

2017-05-01

PREAI

Lopez, Rafael; Fernandez Rico, Jaime; Ramirez, Guillermo; Ema, Ignacio; Zorrilla, David; Kumar, Anmol; Yeole, Sachin D.; Gadre, Shridhar R.

Vibrational infrared and Raman spectra of polypeptides: Fragments-in-fragments within molecular tailoring approach

IF3.1

2017-04-21

PREAI

Singh, Gurmeet; Nandi, Apurba; Gadre, Shridhar R.; Chiba, Takashi; Fujii, Asuka