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Selective Oxidation of CH4 to CH3OH by Transition-Metal Single-Atom-Embedded N-Doped Graphene Catalysts with Oxidants N2O and O2: Oxygen Adsorption Energy as an Activity Descriptor | 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
Inq, a Modern GPU-Accelerated Computational Framework for (Time-Dependent) Density Functional Theory | Journal of Chemical Theory and Computation
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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
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Density Matrix Renormalization Group for Transcorrelated Hamiltonians: Ground and Excited States in Molecules | Journal of Chemical Theory and Computation
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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
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Atomic Electronic Structure Calculations with Hermite Interpolating Polynomials | The Journal of Physical Chemistry A
Theory of Anisotropic Metal Nanostructures | Chemical Reviews
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The Surface Structure of Cu2O(100): Nature of Defects | The Journal of Physical Chemistry C
Enhanced Optical Responses of Au@Pd Core/Shell Nanobars | Langmuir
Are Coarse-Grained Structures as Good as Atomistic Ones for Calculating the Electronic Properties of Organic Semiconductors? | The Journal of Physical Chemistry C