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The Journal of Chemical Physics
|
August 28, 2023
State-specific frozen natural orbital for reduced-cost algebraic diagrammatic construction calculations: The application to ionization problem
Tamoghna Mukhopadhyay, Bhavnesh Jangid, Achintya Kumar Dutta
The Journal of Physical Chemistry Letters
|
May 29, 2024
Core Binding Energy Calculations: A Scalable Approach with the Quantum Embedding-Based Equation-of-Motion Coupled-Cluster Method
Bhavnesh Jangid, Matthew R Hermes, Laura Gagliardi
Journal of Chemical Theory and Computation
|
July 29, 2024
Efficient State-Specific Natural Orbital Based Equation of Motion Coupled Cluster Method for Core-Ionization Energies: Theory, Implementation, and Benchmark
Amrita Manna, Bhavnesh Jangid, Rakesh Pant, et al.
Journal of Chemical Theory and Computation
|
June 16, 2025
Localized Active Space State Interaction Singles
Matthew R Hermes, Bhavnesh Jangid, Valay Agarawal, et al.
Nature Communications
|
December 2, 2025
Bridging the gap between molecules and materials in quantum chemistry with localized active spaces
Daniel S King, Bhavnesh Jangid, Matthew R Hermes, et al.
The Journal of Chemical Physics
|
June 1, 2022
A reduced cost four-component relativistic coupled cluster method based on natural spinors
Somesh Chamoli, Kshitijkumar Surjuse, Bhavnesh Jangid, et al.
Journal of Chemical Theory and Computation
|
December 19, 2025
Linearized Pair-Density Functional Theory with Spin-Orbit Coupling
Bhavnesh Jangid, Matthew R Hennefarth, Matthew R Hermes, et al.
Journal of Chemical Theory and Computation
|
August 15, 2025
MC-PDFT Nuclear Gradients and L-PDFT Energies with Meta and Hybrid Meta On-Top Functionals for Ground- and Excited-State Geometry Optimization and Vertical Excitation Energies
Matthew R Hennefarth, Younghwan Kim, Bhavnesh Jangid, et al.
The Journal of Physical Chemistry. A
|
August 29, 2025
Computation of Auger Electron Spectra in Organic Molecules with Multiconfiguration Pair-Density Functional Theory
Adam E A Fouda, Bhavnesh Jangid, Eetu Pelimanni, et al.
Journal of the American Chemical Society
|
April 18, 2024
Aliovalent Substitution Tunes Physical Properties in a Conductive Bis(dithiolene) Two-Dimensional Metal-Organic Framework
Lei Wang, Andrea Daru, Bhavnesh Jangid, et al.
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Search research articles
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Showing results (1-10 of 13) with videos related to
Sort By:
Page
of 2
The Journal of Chemical Physics
|
August 28, 2023
State-specific frozen natural orbital for reduced-cost algebraic diagrammatic construction calculations: The application to ionization problem
Tamoghna Mukhopadhyay, Bhavnesh Jangid, Achintya Kumar Dutta
The Journal of Physical Chemistry Letters
|
May 29, 2024
Core Binding Energy Calculations: A Scalable Approach with the Quantum Embedding-Based Equation-of-Motion Coupled-Cluster Method
Bhavnesh Jangid, Matthew R Hermes, Laura Gagliardi
Journal of Chemical Theory and Computation
|
July 29, 2024
Efficient State-Specific Natural Orbital Based Equation of Motion Coupled Cluster Method for Core-Ionization Energies: Theory, Implementation, and Benchmark
Amrita Manna, Bhavnesh Jangid, Rakesh Pant, et al.
Journal of Chemical Theory and Computation
|
June 16, 2025
Localized Active Space State Interaction Singles
Matthew R Hermes, Bhavnesh Jangid, Valay Agarawal, et al.
Nature Communications
|
December 2, 2025
Bridging the gap between molecules and materials in quantum chemistry with localized active spaces
Daniel S King, Bhavnesh Jangid, Matthew R Hermes, et al.
The Journal of Chemical Physics
|
June 1, 2022
A reduced cost four-component relativistic coupled cluster method based on natural spinors
Somesh Chamoli, Kshitijkumar Surjuse, Bhavnesh Jangid, et al.
Journal of Chemical Theory and Computation
|
December 19, 2025
Linearized Pair-Density Functional Theory with Spin-Orbit Coupling
Bhavnesh Jangid, Matthew R Hennefarth, Matthew R Hermes, et al.
Journal of Chemical Theory and Computation
|
August 15, 2025
MC-PDFT Nuclear Gradients and L-PDFT Energies with Meta and Hybrid Meta On-Top Functionals for Ground- and Excited-State Geometry Optimization and Vertical Excitation Energies
Matthew R Hennefarth, Younghwan Kim, Bhavnesh Jangid, et al.
The Journal of Physical Chemistry. A
|
August 29, 2025
Computation of Auger Electron Spectra in Organic Molecules with Multiconfiguration Pair-Density Functional Theory
Adam E A Fouda, Bhavnesh Jangid, Eetu Pelimanni, et al.
Journal of the American Chemical Society
|
April 18, 2024
Aliovalent Substitution Tunes Physical Properties in a Conductive Bis(dithiolene) Two-Dimensional Metal-Organic Framework
Lei Wang, Andrea Daru, Bhavnesh Jangid, et al.
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of 2