Emerging atomistic modeling methods for heterogeneous electrocatalysis
Z Levell, J Le, S Yu, R Wang, S Ethirajan… - Chemical …, 2024 - ACS Publications
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
K Bharti, A Cervera-Lierta, TH Kyaw, T Haug… - Reviews of Modern …, 2022 - APS
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
GMJ Barca, C Bertoni, L Carrington, D Datta… - The Journal of …, 2020 - pubs.aip.org
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
Q Sun, X Zhang, S Banerjee, P Bao, M Barbry… - The Journal of …, 2020 - pubs.aip.org
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
Y Alexeev, M Amsler, MA Barroca, S Bassini… - Future Generation …, 2024 - Elsevier
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
Y Lin, Y Zhang, J Zhang, M Marcinskas… - Advanced Energy …, 2022 - Wiley Online Library
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
W Zhu, AP Spencer, S Mukherjee… - Journal of the …, 2020 - ACS Publications
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 …