Direct Unconstrained Optimization of Molecular Orbital Coefficients in Density Functional Theory
HDM Pham, RZ Khaliullin - Journal of Chemical Theory and …, 2024 - ACS Publications
One-electron orbitals in Kohn–Sham density functional theory (DFT) are typically
constrained to be orthogonal during their variational optimization, leading to elaborate …
constrained to be orthogonal during their variational optimization, leading to elaborate …
Exploring the neurotoxicity of chiral dinotefuran towards nicotinic acetylcholine receptors: Enantioselective insights into species selectivity
ZC He, T Zhang, W Peng, Q Mei, QZ Wang… - Journal of Hazardous …, 2024 - Elsevier
Dinotefuran is a chiral neonicotinoid that is widely distributed in environmental matrices, but
its health risks to different organisms are poorly understood. This study investigated the …
its health risks to different organisms are poorly understood. This study investigated the …
Molecular nano-I-beam class of materials: options based on configuration, first principles-based optimization and properties
SAM Elmoselhy - Scientific Reports, 2024 - nature.com
Nanotubes showed merits including high structural strength-to-weight ratio. However, tubes
are less favored regarding stiffness and strength. Nano-I-beams are proposed for improved …
are less favored regarding stiffness and strength. Nano-I-beams are proposed for improved …
Direct unconstrained optimization of excited states in density functional theory
HDM Pham, RZ Khaliullin - arXiv preprint arXiv:2501.10907, 2025 - arxiv.org
Orbital-optimized density functional theory (DFT) has emerged as an alternative to time-
dependent (TD) DFT capable of describing difficult excited states with significant electron …
dependent (TD) DFT capable of describing difficult excited states with significant electron …