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Journal of Chemical Theory and Computation
|
September 30, 2022
Adaptive Subsystem Density Functional Theory
Xuecheng Shao, Andres Cifuentes Lopez, Md Rajib Khan Musa, et al.
Journal of Chemical Theory and Computation
|
December 12, 2025
Learning the One-Electron Reduced Density Matrix at SCF Convergence Thresholds
Bhaskar Rana, Nicolas Viot, Jessica A Martinez B, et al.
Physical Chemistry Chemical Physics : PCCP
|
June 27, 2019
Tuning the electronic properties of the γ-Al<sub>2</sub>O<sub>3</sub> surface by phosphorus doping
Muhammed Acikgoz, M Reza Khoshi, Jaren Harrell, et al.
The Journal of Physical Chemistry Letters
|
May 26, 2022
Role of Dielectric Screening in Calculating Excited States of Solvated Azobenzene: A Benchmark Study Comparing Quantum Embedding and Polarizable Continuum Model for Representing the Solvent
Chandrima Chakravarty, Huseyin Aksu, Jessica A Martinez B, et al.
The Journal of Physical Chemistry. B
|
June 2, 2023
Which Physical Phenomena Determine the Ionization Potential of Liquid Water?
Jessica A Martinez B, Lukas Paetow, Johannes Tölle, et al.
Npj Computational Materials
|
April 28, 2026
Enhancing the efficiency of time-dependent density functional theory calculations of dynamic response properties
Zhandos A Moldabekov, Sebastian Schwalbe, Uwe Hernandez Acosta, et al.
Journal of Chemical Theory and Computation
|
October 15, 2025
Density-Functionalized QM/MM Delivers Chemical Accuracy For Solvated Systems
Xin Chen, Jessica A Martinez B, Xuecheng Shao, et al.
Chemical Reviews
|
November 15, 2024
The Analysis of Electron Densities: From Basics to Emergent Applications
Daniel Koch, Michele Pavanello, Xuecheng Shao, et al.
Journal of Chemical Theory and Computation
|
December 22, 2023
Bound-State Breaking and the Importance of Thermal Exchange-Correlation Effects in Warm Dense Hydrogen
Zhandos Moldabekov, Sebastian Schwalbe, Maximilian P Böhme, et al.
ACS Applied Materials & Interfaces
|
August 23, 2017
Structural Transformation of Li-Excess Cathode Materials via Facile Preparation and Assembly of Sonication-Induced Colloidal Nanocrystals for Enhanced Lithium Storage Performance
Jianqing Zhao, Ruiming Huang, Pablo Ramos, et al.
Page
of 7
Search research articles
Search
Showing results (51-60 of 64) with videos related to
Sort By:
Page
of 7
Journal of Chemical Theory and Computation
|
September 30, 2022
Adaptive Subsystem Density Functional Theory
Xuecheng Shao, Andres Cifuentes Lopez, Md Rajib Khan Musa, et al.
Journal of Chemical Theory and Computation
|
December 12, 2025
Learning the One-Electron Reduced Density Matrix at SCF Convergence Thresholds
Bhaskar Rana, Nicolas Viot, Jessica A Martinez B, et al.
Physical Chemistry Chemical Physics : PCCP
|
June 27, 2019
Tuning the electronic properties of the γ-Al<sub>2</sub>O<sub>3</sub> surface by phosphorus doping
Muhammed Acikgoz, M Reza Khoshi, Jaren Harrell, et al.
The Journal of Physical Chemistry Letters
|
May 26, 2022
Role of Dielectric Screening in Calculating Excited States of Solvated Azobenzene: A Benchmark Study Comparing Quantum Embedding and Polarizable Continuum Model for Representing the Solvent
Chandrima Chakravarty, Huseyin Aksu, Jessica A Martinez B, et al.
The Journal of Physical Chemistry. B
|
June 2, 2023
Which Physical Phenomena Determine the Ionization Potential of Liquid Water?
Jessica A Martinez B, Lukas Paetow, Johannes Tölle, et al.
Npj Computational Materials
|
April 28, 2026
Enhancing the efficiency of time-dependent density functional theory calculations of dynamic response properties
Zhandos A Moldabekov, Sebastian Schwalbe, Uwe Hernandez Acosta, et al.
Journal of Chemical Theory and Computation
|
October 15, 2025
Density-Functionalized QM/MM Delivers Chemical Accuracy For Solvated Systems
Xin Chen, Jessica A Martinez B, Xuecheng Shao, et al.
Chemical Reviews
|
November 15, 2024
The Analysis of Electron Densities: From Basics to Emergent Applications
Daniel Koch, Michele Pavanello, Xuecheng Shao, et al.
Journal of Chemical Theory and Computation
|
December 22, 2023
Bound-State Breaking and the Importance of Thermal Exchange-Correlation Effects in Warm Dense Hydrogen
Zhandos Moldabekov, Sebastian Schwalbe, Maximilian P Böhme, et al.
ACS Applied Materials & Interfaces
|
August 23, 2017
Structural Transformation of Li-Excess Cathode Materials via Facile Preparation and Assembly of Sonication-Induced Colloidal Nanocrystals for Enhanced Lithium Storage Performance
Jianqing Zhao, Ruiming Huang, Pablo Ramos, et al.
Page
of 7