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Reaction-based machine learning representations for predicting the enantiosel...
Hundreds of catalytic methods are developed each year to meet the demand for high-purity chiral compounds. The computational design of enantioselective organocatalysts remains a... -
Predicting hot-electron free energies from ground-state data
Machine-learning potentials are usually trained on the ground-state, Born-Oppenheimer energy surface, which depends exclusively on the atomic positions and not on the simulation... -
First-principles predictions of Hall and drift mobilities in semiconductors
Carrier mobility is one of the defining properties of semiconductors. Significant progress on parameter-free calculations of carrier mobilities in real materials has been made... -
Building a consistent and reproducible database for adsorption evaluation in ...
We present a workflow that traces the path from the bulk structure of a crystalline material to assessing its performance in carbon capture from coal's post-combustion flue... -
Learning the electronic density of states in condensed matter
The electronic density of states (DOS) quantifies the distribution of the energy levels that can be occupied by electrons in a quasiparticle picture and is central to modern... -
Characterization of chemisorbed species and active adsorption sites in Mg-Al ...
Mg-Al mixed metal oxides (MMOs), derived from the decomposition of layered double hydroxides (LDHs), have been purposed as a material for CO2 capture of industrial plant... -
Synthesis of Metal-Organic Frameworks: capturing chemical intuition
We report a methodology using machine learning to capture chemical intuition from a set of (partially) failed attempts to synthesize a metal organic framework. We define... -
MgTa2N3: A reference Dirac semimetal
MgTa2N3 is predicted to host the topological Dirac semimetal phase. This archive includes input data necessary for reproducing first-principles calculation described in the... -
In Silico Design of 2D and 3D Covalent Organic Frameworks for Methane Storage...
Here we present 69,840 covalent organic frameworks (COFs) assembled in silico from a set of 666 distinct organic linkers into 2D-layered and 3D configurations. We investigate... -
Light-matter interactions in van der Waals photodiodes from first principles
Strong light-matter interactions in van der Waals heterostructures (vdWHs) made of two-dimensional (2D) transition metal dichalcogenides (TMDs) provide a fertile ground for... -
TopoMat: a database of high-throughput first-principles calculations of topol...
We present a database of topological materials predicted from high-throughput first-principles calculations. The database contains electronic band structures and topological... -
Overcoming steric hindrance in aryl-aryl homocoupling via on-surface copolyme...
On‐surface synthesis is a unique tool for growing low‐dimensional carbon nanomaterials with precise structural control down to the atomic level. One of the most applied... -
Evaluating charge equilibration methods to generate electrostatic fields in n...
Charge equilibration (Qeq) methods can estimate the electrostatic potential of molecules and periodic frameworks by assigning point charges to each atom, using only a small... -
Edge disorder in bottom-up zigzag graphene nanoribbons: implications for magn...
We unveil the nature of the structural disorder in bottom-up zigzag graphene nanoribbons along with its effect on the magnetism and electronic transport on the basis of scanning... -
Building a consistent and reproducible database for adsorption evaluation in ...
We present a workflow that traces the path from the bulk structure of a crystalline material to assessing its performance in carbon capture from coal’s postcombustion flue... -
Optimizing accuracy and efficacy in data-driven materials discovery for the s...
The production of hydrogen fuels, via water splitting, is of practical relevance for meeting global energy needs and mitigating the environmental consequences of... -
Linear and quadratic magnetoresistance in the semimetal SiP2
Multiple mechanisms for extremely large magnetoresistance (XMR) found in many topologically nontrivial/trivial semimetals have been theoretically proposed, but experimentally it... -
Controlling the quantum spin Hall edge states in two-dimensional transition m...
Two-dimensional transition metal dichalcogenides (TMDs) of Mo and W in their 1T′ crystalline phase host the quantum spin Hall (QSH) insulator phase. We address the electronic... -
The reaction mechanism of the azide–alkyne Huisgen cycloaddition
In a recent publication we inspected the mechanism of the azide–alkyne Huisgen cycloaddition. We studied the dynamical aspects of the process using metadynamics computer... -
Inexpensive modeling of quantum dynamics using path integral generalized Lang...
The properties of molecules and materials containing light nuclei are affected by their quantum mechanical nature. Accurate modeling of these quantum nuclear effects requires...