E-LIB Suche - Ergebnisse für: Gadre, Shridhar R

1

Cluster-in-Cluster Approach for Computing MP2-Level Vibrati..:

Khire, Subodh S. ; Nakajima, Takahito ; Gadre, Shridhar R.
The Journal of Physical Chemistry A. 128 (2024) 18 - p. 3703-3710 , 2024

Link: https://doi.org/10.1021/..

2

Constructing Potential Energy Surface with Correlated Theor..:

Khire, Subodh S. ; Gattadahalli, Nandini ; Gurav, Nalini D...
ChemPhysChem. 24 (2023) 10 - p. , 2023

Link: https://doi.org/10.1002/..

3

Electrostatic Potential for Exploring Electron Delocalizati..:

Anjalikrishna, Puthannur K. ; Gadre, Shridhar R. ; Suresh, Cherumuttathu H.
The Journal of Organic Chemistry. 88 (2023) 7 - p. 4123-4133 , 2023

Link: https://doi.org/10.1021/..

4

On the Short-Range Nature of Cooperativity in Hydrogen-Bond..:

Ahirwar, Mini Bharati ; Gadre, Shridhar R. ; Deshmukh, Milind M.
The Journal of Physical Chemistry A. 127 (2023) 20 - p. 4394-4406 , 2023

Link: https://doi.org/10.1021/..

5

REAlgo: Rapid and efficient algorithm for estimating MP2/CC..:

Khire, Subodh S. ; Nakajima, Takahito ; Gadre, Shridhar R.
The Journal of Chemical Physics. 159 (2023) 18 - p. , 2023

Link: https://doi.org/10.1063/..

6

Combining fragmentation method and high-performance computi..:

Sahu, Nityananda ; Khire, Subodh S. ; Gadre, Shridhar R.
The Journal of Chemical Physics. 159 (2023) 4 - p. , 2023

Link: https://doi.org/10.1063/..

7

Topology of electrostatic potential and electron density re..:

Anjalikrishna, Puthannur K. ; Gadre, Shridhar R. ; Suresh, Cherumuttathu H.
Physical Chemistry Chemical Physics. 25 (2023) 37 - p. 25191-25204 , 2023

Link: https://doi.org/10.1039/..

8

Hydrogen bond energy estimation (H‐BEE) in large molecular ..:

Ahirwar, Mini Bharati ; Khire, Subodh S. ; Gadre, Shridhar R..
Journal of Computational Chemistry. 45 (2023) 5 - p. 274-283 , 2023

Link: https://doi.org/10.1002/..

9

Ring-Polymer Instanton Tunneling Splittings of Tropolone an..:

Nandi, Apurba ; Laude, Gabriel ; Khire, Subodh S....
Journal of the American Chemical Society. 145 (2023) 17 - p. 9655-9664 , 2023

Link: https://doi.org/10.1021/..

10

DAMQT 3: Advanced suite for the analysis of molecular densi..:

Kumar, Anmol ; López, Rafael ; Martínez, Frank...
Computer Physics Communications. 279 (2022) - p. 108460 , 2022

Link: https://doi.org/10.1016/..

11

Development and testing of an algorithm for efficient MP2/C..:

Khire, Subodh S. ; Gadre, Shridhar R.
Journal of Computational Chemistry. 44 (2022) 3 - p. 261-267 , 2022

Link: https://doi.org/10.1002/..

12

MTASpec software for calculating the vibrational IR and Ram..:

Khire, Subodh S. ; Sahu, Nityananda ; Gadre, Shridhar R.
Computer Physics Communications. 270 (2022) - p. 108175 , 2022

Link: https://doi.org/10.1016/..

13

Hydration shell model for expeditious and reliable individu..:

Ahirwar, Mini Bharati ; Gurav, Nalini D. ; Gadre, Shridhar R..
Physical Chemistry Chemical Physics. 24 (2022) 25 - p. 15462-15473 , 2022

Link: https://doi.org/10.1039/..

14

Friedrich Hund: A Pioneer of Quantum Chemistry (1896–1997):

Gadre, Shridhar R. ; Sahu, Nityananda
Resonance. 27 (2022) 9 - p. 1483-1500 , 2022

Link: https://doi.org/10.1007/..

15

Enabling Rapid and Accurate Construction of CCSD(T)-Level P..:

Khire, Subodh S. ; Gurav, Nalini D. ; Nandi, Apurba.
The Journal of Physical Chemistry A. 126 (2022) 8 - p. 1458-1464 , 2022

Link: https://doi.org/10.1021/..