Emerging atomistic modeling methods for heterogeneous electrocatalysis
Heterogeneous electrocatalysis lies at the center of various technologies that could help
enable a sustainable future. However, its complexity makes it challenging to accurately and …
enable a sustainable future. However, its complexity makes it challenging to accurately and …
Noisy intermediate-scale quantum algorithms
A universal fault-tolerant quantum computer that can efficiently solve problems such as
integer factorization and unstructured database search requires millions of qubits with low …
integer factorization and unstructured database search requires millions of qubits with low …
[HTML][HTML] Recent developments in the general atomic and molecular electronic structure system
A discussion of many of the recently implemented features of GAMESS (General Atomic and
Molecular Electronic Structure System) and LibCChem (the C++ CPU/GPU library …
Molecular Electronic Structure System) and LibCChem (the C++ CPU/GPU library …
New basis set exchange: An open, up-to-date resource for the molecular sciences community
BP Pritchard, D Altarawy, B Didier… - Journal of chemical …, 2019 - ACS Publications
The Basis Set Exchange (BSE) has been a prominent fixture in the quantum chemistry
community. First publicly available in 2007, it is recognized by both users and basis set …
community. First publicly available in 2007, it is recognized by both users and basis set …
[HTML][HTML] Recent developments in the PySCF program package
P y SCF is a Python-based general-purpose electronic structure platform that supports first-
principles simulations of molecules and solids as well as accelerates the development of …
principles simulations of molecules and solids as well as accelerates the development of …
Quantum-centric supercomputing for materials science: A perspective on challenges and future directions
Computational models are an essential tool for the design, characterization, and discovery
of novel materials. Computationally hard tasks in materials science stretch the limits of …
of novel materials. Computationally hard tasks in materials science stretch the limits of …
Carbon nanodots from an in silico perspective
Carbon nanodots (CNDs) are the latest and most shining rising stars among
photoluminescent (PL) nanomaterials. These carbon-based surface-passivated …
photoluminescent (PL) nanomaterials. These carbon-based surface-passivated …
18.9% Efficient Organic Solar Cells Based on n‐Doped Bulk‐Heterojunction and Halogen‐Substituted Self‐Assembled Monolayers as Hole Extracting Interlayers
The influence of halogen substitutions (F, Cl, Br, and I) on the energy levels of the self‐
assembled hole‐extracting molecule [2‐(9H‐Carbazol‐9‐yl) ethyl] phosphonic acid …
assembled hole‐extracting molecule [2‐(9H‐Carbazol‐9‐yl) ethyl] phosphonic acid …
OpenMolcas: From source code to insight
In this Article we describe the OpenMolcas environment and invite the computational
chemistry community to collaborate. The open-source project already includes a large …
chemistry community to collaborate. The open-source project already includes a large …
Crystallography, morphology, electronic structure, and transport in non-fullerene/non-indacenodithienothiophene polymer: Y6 solar cells
Emerging nonfullerene acceptors (NFAs) with crystalline domains enable high-performance
bulk heterojunction (BHJ) solar cells. Thermal annealing is known to enhance the BHJ …
bulk heterojunction (BHJ) solar cells. Thermal annealing is known to enhance the BHJ …