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Are Coarse-Grained Structures as Good as Atomistic Ones for Calculating the Electronic Properties of Organic Semiconductors? | The Journal of Physical Chemistry C
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The Surface Structure of Cu2O(100): Nature of Defects | The Journal of Physical Chemistry C
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Theoretical Insights into the Effects of KOH Concentration and the Role of OH– in the Electrocatalytic Reduction of CO2 on Au | ACS Catalysis
Density Functional Theory Study of the Partial Oxidation of Methane to Methanol on Au and Pd Surfaces | The Journal of Physical Chemistry C
GW Band Structures and Carrier Effective Masses of CH3NH3PbI3 and Hypothetical Perovskites of the Type APbI3: A = NH4, PH4, AsH4, and SbH4 | The Journal of Physical Chemistry C
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Simulation Studies on Improved Separation of Helium and Helium Isotopes by Strain Modulated r-N-GY Monolayer Nanostructure | ACS Applied Nano Materials
First-Principles Plane-Wave-Based Exploration of Cathode and Anode Materials for Li- and Na-Ion Batteries Involving Complex Nitrogen-Based Anions | Chemistry of Materials
Enhanced Optical Responses of Au@Pd Core/Shell Nanobars | Langmuir
Atomic Electronic Structure Calculations with Hermite Interpolating Polynomials | The Journal of Physical Chemistry A
Density Matrix Renormalization Group for Transcorrelated Hamiltonians: Ground and Excited States in Molecules | Journal of Chemical Theory and Computation
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Glycerol Monooleate Reverse Micelles in Nonpolar Solvents: Computer Simulations and Small-Angle Neutron Scattering | The Journal of Physical Chemistry B
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Facet-Dependent Electron Transfer Regulates Photocatalytic Valorization of Biopolyols | Journal of the American Chemical Society
A Density-Functional Theory-Based Neural Network Potential for Water Clusters Including van der Waals Corrections | The Journal of Physical Chemistry A
