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The Journal of Chemical Physics
|
August 8, 2023
Simulating excited-state complex ensembles: Fluorescence and solvatochromism in amine-arene exciplexes
Abhilash Patra, Anna I Krylov, Shaama Mallikarjun Sharada
The Journal of Chemical Physics
|
August 11, 2020
A matrix completion algorithm to recover modes orthogonal to the minimum energy path in chemical reactions
Stephen Jon Quiton, Urbashi Mitra, Shaama Mallikarjun Sharada
Physical Chemistry Chemical Physics : PCCP
|
February 1, 2022
A computational study of the mechanism of chloroalkane dechlorination with Rh(I) complexes
Selin Bac, Megan E Fieser, Shaama Mallikarjun Sharada
The Journal of Chemical Physics
|
May 3, 2014
A finite difference Davidson procedure to sidestep full ab initio hessian calculation: application to characterization of stationary points and transition state searches
Shaama Mallikarjun Sharada, Alexis T Bell, Martin Head-Gordon
The Journal of Physical Chemistry. A
|
October 25, 2022
Recent Advances toward Efficient Calculation of Higher Nuclear Derivatives in Quantum Chemistry
Selin Bac, Abhilash Patra, Kareesa J Kron, et al.
Journal of Chemical Theory and Computation
|
March 15, 2024
Performance of Density Functionals for Excited-State Properties of Isolated Chromophores and Exciplexes: Emission Spectra, Solvatochromic Shifts, and Charge-Transfer Character
Abhilash Patra, George Baffour Pipim, Anna I Krylov, et al.
ACS Omega
|
December 20, 2021
Photoredox Chemistry with Organic Catalysts: Role of Computational Methods
Kareesa J Kron, Andres Rodriguez-Katakura, Rachelle Elhessen, et al.
Journal of Chemical Theory and Computation
|
June 4, 2024
Correction to "Performance of Density Functionals for Excited-State Properties of Isolated Chromophores and Exciplexes: Emission Spectra, Solvatochromic Shifts, and Charge-Transfer Character"
Abhilash Patra, George Baffour Pipim, Anna I Krylov, et al.
Inorganic Chemistry
|
September 8, 2021
Probing the Ligand Exchange of N-Heterocyclic Carbene-Capped Ag<sub>2</sub>S Nanocrystals with Amines and Carboxylic Acids
Sara R Smock, Ryan Alimento, Shaama Mallikarjun Sharada, et al.
The Journal of Physical Chemistry. A
|
April 6, 2022
Modeling and Characterization of Exciplexes in Photoredox CO<sub>2</sub> Reduction: Insights from Quantum Chemistry and Fluorescence Spectroscopy
Kareesa J Kron, Jonathan Ryan Hunt, Jahan M Dawlaty, et al.
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Search research articles
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Showing results (11-20 of 39) with videos related to
Sort By:
Page
of 4
The Journal of Chemical Physics
|
August 8, 2023
Simulating excited-state complex ensembles: Fluorescence and solvatochromism in amine-arene exciplexes
Abhilash Patra, Anna I Krylov, Shaama Mallikarjun Sharada
The Journal of Chemical Physics
|
August 11, 2020
A matrix completion algorithm to recover modes orthogonal to the minimum energy path in chemical reactions
Stephen Jon Quiton, Urbashi Mitra, Shaama Mallikarjun Sharada
Physical Chemistry Chemical Physics : PCCP
|
February 1, 2022
A computational study of the mechanism of chloroalkane dechlorination with Rh(I) complexes
Selin Bac, Megan E Fieser, Shaama Mallikarjun Sharada
The Journal of Chemical Physics
|
May 3, 2014
A finite difference Davidson procedure to sidestep full ab initio hessian calculation: application to characterization of stationary points and transition state searches
Shaama Mallikarjun Sharada, Alexis T Bell, Martin Head-Gordon
The Journal of Physical Chemistry. A
|
October 25, 2022
Recent Advances toward Efficient Calculation of Higher Nuclear Derivatives in Quantum Chemistry
Selin Bac, Abhilash Patra, Kareesa J Kron, et al.
Journal of Chemical Theory and Computation
|
March 15, 2024
Performance of Density Functionals for Excited-State Properties of Isolated Chromophores and Exciplexes: Emission Spectra, Solvatochromic Shifts, and Charge-Transfer Character
Abhilash Patra, George Baffour Pipim, Anna I Krylov, et al.
ACS Omega
|
December 20, 2021
Photoredox Chemistry with Organic Catalysts: Role of Computational Methods
Kareesa J Kron, Andres Rodriguez-Katakura, Rachelle Elhessen, et al.
Journal of Chemical Theory and Computation
|
June 4, 2024
Correction to "Performance of Density Functionals for Excited-State Properties of Isolated Chromophores and Exciplexes: Emission Spectra, Solvatochromic Shifts, and Charge-Transfer Character"
Abhilash Patra, George Baffour Pipim, Anna I Krylov, et al.
Inorganic Chemistry
|
September 8, 2021
Probing the Ligand Exchange of N-Heterocyclic Carbene-Capped Ag<sub>2</sub>S Nanocrystals with Amines and Carboxylic Acids
Sara R Smock, Ryan Alimento, Shaama Mallikarjun Sharada, et al.
The Journal of Physical Chemistry. A
|
April 6, 2022
Modeling and Characterization of Exciplexes in Photoredox CO<sub>2</sub> Reduction: Insights from Quantum Chemistry and Fluorescence Spectroscopy
Kareesa J Kron, Jonathan Ryan Hunt, Jahan M Dawlaty, et al.
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