E-LIB Suche - Ergebnisse für: Nandi, Apurba

1

Formic Acid–Ammonia Heterodimer: A New Δ-Machine Learning C..:

Houston, Paul L. ; Qu, Chen ; Yu, Qi...
Journal of Chemical Theory and Computation. , 2024

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

2

Combining state-of-the-art quantum chemistry and machine le..:

Nandi, Apurba ; Nagy, Péter R.
Artificial Intelligence Chemistry. 2 (2024) 1 - p. 100036 , 2024

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

3

Tell Machine Learning Potentials What They Are Needed For: ..:

Ge, Fuchun ; Wang, Ran ; Qu, Chen...
The Journal of Physical Chemistry Letters. 15 (2024) 16 - p. 4451-4460 , 2024

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

4

Ab Initio Potential Energy Surface for NaCl–H2 with Correct..:

Pandey, Priyanka ; Qu, Chen ; Nandi, Apurba...
The Journal of Physical Chemistry A. 128 (2024) 5 - p. 902-908 , 2024

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

5

A New A Priori Method to Avoid Calculation of Negligible Ha..:

Houston, Paul L. ; Qu, Chen ; Yu, Qi...
The Journal of Physical Chemistry A. 128 (2024) 2 - p. 479-487 , 2024

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

6

Diffusion Monte Carlo and PIMD calculations of radial distr..:

Qu, Chen ; Yu, Qi ; Houston, Paul L....
Molecular Physics. 122 (2023) 7-8 - p. , 2023

Link: https://doi.org/10.1080/..

7

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/..

8

A Status Report on "Gold Standard" Machine-Learned Potentia..:

Yu, Qi ; Qu, Chen ; Houston, Paul L....
The Journal of Physical Chemistry Letters. 14 (2023) 36 - p. 8077-8087 , 2023

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

9

Machine learning software to learn negligible elements of t..:

Qu, Chen ; Houston, Paul L. ; Yu, Qi...
Artificial Intelligence Chemistry. 1 (2023) 2 - p. 100025 , 2023

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

10

Machine learning classification can significantly reduce th..:

Qu, Chen ; Houston, Paul L. ; Yu, Qi...
The Journal of Chemical Physics. 159 (2023) 7 - p. , 2023

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

11

Interfacing q-AQUA with a Polarizable Force Field: The Best..:

Qu, Chen ; Yu, Qi ; Houston, Paul L....
Journal of Chemical Theory and Computation. 19 (2023) 12 - p. 3446-3459 , 2023

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

12

PESPIP: Software to fit complex molecular and many-body pot..:

Houston, Paul L. ; Qu, Chen ; Yu, Qi...
The Journal of Chemical Physics. 158 (2023) 4 - p. , 2023

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

13

A Machine Learning Approach for Rate Constants. III. Applic..:

Houston, Paul L. ; Nandi, Apurba ; Bowman, Joel M.
The Journal of Physical Chemistry A. 126 (2022) 33 - p. 5672-5679 , 2022

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

14

q-AQUA: A Many-Body CCSD(T) Water Potential, Including Four..:

Yu, Qi ; Qu, Chen ; Houston, Paul L....
The Journal of Physical Chemistry Letters. 13 (2022) 22 - p. 5068-5074 , 2022

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

15

Quantum Calculations on a New CCSD(T) Machine-Learned Poten..:

Nandi, Apurba ; Conte, Riccardo ; Qu, Chen...
Journal of Chemical Theory and Computation. 18 (2022) 9 - p. 5527-5538 , 2022

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