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Physical Review. E
|
March 17, 2017
Method to manage integration error in the Green-Kubo method
Laura de Sousa Oliveira, P Alex Greaney
Journal of Chemical Theory and Computation
|
November 7, 2024
Benchmark Investigation of SCC-DFTB Against Standard DFT to Model Phononic Properties in Two-Dimensional MOFs for Thermoelectric Applications
Masoumeh Mahmoudi Gahrouei, Nikiphoros Vlastos, Oreoluwa Adesina, et al.
Nanomaterials (Basel, Switzerland)
|
May 10, 2024
Super-Suppression of Long-Wavelength Phonons in Constricted Nanoporous Geometries
P Alex Greaney, S Aria Hosseini, Laura de Sousa Oliveira, et al.
Journal of Chemical Theory and Computation
|
May 6, 2024
Benchmark Investigation of SCC-DFTB against Standard and Hybrid DFT to Model Electronic Properties in Two-Dimensional MOFs for Thermoelectric Applications
Masoumeh Mahmoudi Gahrouei, Nikiphoros Vlastos, Ransell D'Souza, et al.
ACS Polymers Au
|
October 13, 2025
Covalent Organic Frameworks with 2‑Fold Functional Pores Produced from a Monofunctional Monomer as Predicted by Computational Methods
Michael J Wenzel, Alathea E Davies, Alexander K Goroncy, et al.
Journal of Chemical Theory and Computation
|
April 10, 2026
Phonon-Focusing and Rattler-Mode Interference in Thermal Conductivity Transitions of the Breathing Metal-Organic Framework MIL-53
Masoumeh Mahmoudi Gahrouei, Luping Han, Oreoluwa Adesina, et al.
Physical Chemistry Chemical Physics : PCCP
|
November 10, 2023
Computationally directed manipulation of cross-linked covalent organic frameworks for membrane applications
Alathea E Davies, Michael J Wenzel, Cailin L Brugger, et al.
Journal of the American Chemical Society
|
September 20, 2024
Engineering Screw Dislocations in Covalent Organic Frameworks
Bhausaheb Dhokale, Kira Coe-Sessions, Michael J Wenzel, et al.
Journal of the American Chemical Society
|
November 20, 2024
Functionalized Graphene via a One-Pot Reaction Enabling Exact Pore Sizes, Modifiable Pore Functionalization, and Precision Doping
Kira Coe-Sessions, Alathea E Davies, Bhausaheb Dhokale, et al.
Frontiers in Chemistry
|
January 2, 2025
Covalent integration of polymers and porous organic frameworks
Md Amjad Hossain, Kira Coe-Sessions, Joe Ault, et al.
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Search research articles
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Showing results (1-10 of 10) with videos related to
Sort By:
Page
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Physical Review. E
|
March 17, 2017
Method to manage integration error in the Green-Kubo method
Laura de Sousa Oliveira, P Alex Greaney
Journal of Chemical Theory and Computation
|
November 7, 2024
Benchmark Investigation of SCC-DFTB Against Standard DFT to Model Phononic Properties in Two-Dimensional MOFs for Thermoelectric Applications
Masoumeh Mahmoudi Gahrouei, Nikiphoros Vlastos, Oreoluwa Adesina, et al.
Nanomaterials (Basel, Switzerland)
|
May 10, 2024
Super-Suppression of Long-Wavelength Phonons in Constricted Nanoporous Geometries
P Alex Greaney, S Aria Hosseini, Laura de Sousa Oliveira, et al.
Journal of Chemical Theory and Computation
|
May 6, 2024
Benchmark Investigation of SCC-DFTB against Standard and Hybrid DFT to Model Electronic Properties in Two-Dimensional MOFs for Thermoelectric Applications
Masoumeh Mahmoudi Gahrouei, Nikiphoros Vlastos, Ransell D'Souza, et al.
ACS Polymers Au
|
October 13, 2025
Covalent Organic Frameworks with 2‑Fold Functional Pores Produced from a Monofunctional Monomer as Predicted by Computational Methods
Michael J Wenzel, Alathea E Davies, Alexander K Goroncy, et al.
Journal of Chemical Theory and Computation
|
April 10, 2026
Phonon-Focusing and Rattler-Mode Interference in Thermal Conductivity Transitions of the Breathing Metal-Organic Framework MIL-53
Masoumeh Mahmoudi Gahrouei, Luping Han, Oreoluwa Adesina, et al.
Physical Chemistry Chemical Physics : PCCP
|
November 10, 2023
Computationally directed manipulation of cross-linked covalent organic frameworks for membrane applications
Alathea E Davies, Michael J Wenzel, Cailin L Brugger, et al.
Journal of the American Chemical Society
|
September 20, 2024
Engineering Screw Dislocations in Covalent Organic Frameworks
Bhausaheb Dhokale, Kira Coe-Sessions, Michael J Wenzel, et al.
Journal of the American Chemical Society
|
November 20, 2024
Functionalized Graphene via a One-Pot Reaction Enabling Exact Pore Sizes, Modifiable Pore Functionalization, and Precision Doping
Kira Coe-Sessions, Alathea E Davies, Bhausaheb Dhokale, et al.
Frontiers in Chemistry
|
January 2, 2025
Covalent integration of polymers and porous organic frameworks
Md Amjad Hossain, Kira Coe-Sessions, Joe Ault, et al.
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