[HTML][HTML] PyBEST: Improved functionality and enhanced performance
We present a methodological update to the Pythonic Black-box Electronic Structure Tool
(PyBEST), a fully-fledged modern electronic structure software package. Among other …
(PyBEST), a fully-fledged modern electronic structure software package. Among other …
Toward Reliable Dipole Moments without Single Excitations: The Role of Orbital Rotations and Dynamical Correlation
R Chakraborty, MMF de Moraes… - Journal of Chemical …, 2024 - ACS Publications
The dipole moment is a crucial molecular property linked to a molecular system's bond
polarity and overall electronic structure. To that end, the electronic dipole moment, which …
polarity and overall electronic structure. To that end, the electronic dipole moment, which …
Benchmarking ionization potentials from pCCD tailored coupled cluster models
The ionization potential (IP) is an important parameter providing essential insights into the
reactivity of chemical systems. IPs are also crucial for designing, optimizing, and …
reactivity of chemical systems. IPs are also crucial for designing, optimizing, and …
Delving into the catalytic mechanism of molybdenum cofactors: a novel coupled cluster study
In this work, we use modern electronic structure methods to model the catalytic mechanism
of different variants of the molybdenum cofactor (Moco). We investigate the dependence of …
of different variants of the molybdenum cofactor (Moco). We investigate the dependence of …
Linear Response pCCD-Based Methods: LR-pCCD and LR-pCCD+ S Approaches for the Efficient and Reliable Modeling of Excited State Properties
In this work, we derive working equations for the linear response pair coupled cluster
doubles (LR-pCCD) ansatz and its extension to singles (S), LR-pCCD+ S. These methods …
doubles (LR-pCCD) ansatz and its extension to singles (S), LR-pCCD+ S. These methods …
Exploring electron affinities, LUMO energies, and band gaps with electron-pair theories
We introduce the electron attachment equation-of-motion pair coupled cluster doubles (EA-
EOM-pCCD) ansatz, which allows us to inexpensively compute electron affinities, energies …
EOM-pCCD) ansatz, which allows us to inexpensively compute electron affinities, energies …
Blue Fluorescence Upon Single-and Two-Photon Excitation of Aza [7] Helicenes and its Thiophene-Substituted Derivative Based on Carbazole and Anthracene
Z Hu, D Zhang, Z Liu - papers.ssrn.com
Two new helicenes based on carbazole and anthracene units, that is, 15-hexyl-15H-
tetrapheno [1, 2-b] carbazole (6) and 15-hexyl-12-(thiophen-2-yl)-15H-tetrapheno [1, 2-b] …
tetrapheno [1, 2-b] carbazole (6) and 15-hexyl-12-(thiophen-2-yl)-15H-tetrapheno [1, 2-b] …
TOWARD ALTERNATIVE WAVE FUNCTION ANSÄTZE FOR ORGANIC ELECTRONICS
K Boguslawski - BOOK OF ABSTRACTS - mcc.hkd.hr
Quantum-mechanical modeling can assist experimental studies in efficiently devising novel
compounds with desired properties. However, the computational models are also difficult …
compounds with desired properties. However, the computational models are also difficult …