Mixed-Reference Spin-Flip Time-Dependent Density Functional Theory: Multireference Advantages with the Practicality of Linear Response Theory
The density functional theory (DFT) and linear response (LR) time-dependent (TD)-DFT are
of the utmost importance for routine computations. However, the single reference formulation …
of the utmost importance for routine computations. However, the single reference formulation …
Expanding Horizons in Quantum Chemical Studies: The Versatile Power of MRSF-TDDFT
Conspectus While traditional quantum chemical theories have long been central to
research, they encounter limitations when applied to complex situations. Two of the most …
research, they encounter limitations when applied to complex situations. Two of the most …
OpenQP: A Quantum Chemical Platform Featuring MRSF-TDDFT with an Emphasis on Open-Source Ecosystem
The OpenQP (Open Quantum Platform) is a new open-source quantum chemistry library
developed to tackle sustainability and interoperability challenges in the field of …
developed to tackle sustainability and interoperability challenges in the field of …
Toward Consistent Predictions of Core/Valence Ionization Potentials and Valence Excitation Energies by MRSF-TDDFT
Optimizing exchange–correlation functionals for both core/valence ionization potentials
(cIPs/vIPs) and valence excitation energies (VEEs) at the same time in the framework of …
(cIPs/vIPs) and valence excitation energies (VEEs) at the same time in the framework of …
Temperature Controlled Decay and Pendulum Dynamics of Green Fluorescent Protein (GFP) Chromophore
The excited-state dynamics of the GFP chromophore, HBDI–(anionic p-hydroxybenzylidene-
2, 3-dimethylimidazolinone), were investigated through a combination of theoretical …
2, 3-dimethylimidazolinone), were investigated through a combination of theoretical …
Investigating the Origin of Automatic Rhodopsin Modeling Outliers Using the Microbial Gloeobacter Rhodopsin as Testbed
D Barreiro-Lage, V Ledentu, J D'ascenzi… - The Journal of …, 2024 - ACS Publications
The automatic rhodopsin modeling (ARM) approach is a computational workflow devised for
the automatic buildup of hybrid quantum mechanics/molecular mechanics (QM/MM) models …
the automatic buildup of hybrid quantum mechanics/molecular mechanics (QM/MM) models …
Inhibition of human epidermal growth factor receptor-2 protein by some alkaloid inhibitors
Abstract Background Human Epidermal Growth Factor Receptor-2 (HER2), a
transmembrane tyrosine kinase receptor, has been associated with several types of cancer …
transmembrane tyrosine kinase receptor, has been associated with several types of cancer …