[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 …
PySCF: the Python‐based simulations of chemistry framework
Python‐based simulations of chemistry framework (PySCF) is a general‐purpose electronic
structure platform designed from the ground up to emphasize code simplicity, so as to …
structure platform designed from the ground up to emphasize code simplicity, so as to …
LIBGRPP: A library for the evaluation of molecular integrals of the generalized relativistic pseudopotential operator over Gaussian functions
AV Oleynichenko, A Zaitsevskii, NS Mosyagin… - Symmetry, 2023 - mdpi.com
Generalized relativistic pseudopotentials (GRPP) of atomic cores implying the use of
different potentials for atomic electronic shells with different principal quantum numbers give …
different potentials for atomic electronic shells with different principal quantum numbers give …
DFT simulation of XPS reveals Cu/epoxy polymer interfacial bonding
T Duguet, A Gavrielides, J Esvan… - The Journal of …, 2019 - ACS Publications
Experiments and computations are performed to assess the interfacial bonding between Cu
and a poly-epoxy surface relevant to many applications. The surface of the poly-epoxy is …
and a poly-epoxy surface relevant to many applications. The surface of the poly-epoxy is …
Modulation of intersystem crossing rate by minor ligand modifications in cyclometalated platinum (II) complexes
Photophysical properties of four new platinum (II) complexes comprising extended ppy
(Hppy= 2-phenylpyridine) and thpy (Hthpy= 2-(2′-thienyl) pyridine) cyclometalated ligands …
(Hppy= 2-phenylpyridine) and thpy (Hthpy= 2-(2′-thienyl) pyridine) cyclometalated ligands …
Chemical interactions at the Al/poly-epoxy interface rationalized by DFT calculations and a comparative XPS analysis
K Anand, T Duguet, J Esvan… - ACS Applied Materials …, 2020 - ACS Publications
A metal–polymer interface is pertinent to numerous technological applications, especially in
spatial sectors. The focus of this work is to elaborate on the metallization process of the poly …
spatial sectors. The focus of this work is to elaborate on the metallization process of the poly …
Current status of deMon2k for the investigation of the early stages of matter irradiation by time-dependent DFT approaches
KA Omar, FA Korsaye, R Tandiana, D Tolu… - The European Physical …, 2023 - Springer
We summarize in this article the recent progress made in our laboratories in the
development of numerical approaches dedicated to investigating ultrafast physicochemical …
development of numerical approaches dedicated to investigating ultrafast physicochemical …
Comparative study of bulk and surface compositions of plasma polymerized organosilicon thin films
G Dakroub, T Duguet, J Esvan, C Lacaze-Dufaure… - Surfaces and …, 2021 - Elsevier
Plasma polymerized organosilicon thin films were deposited in a MW-PECVD using
hexadimethylsiloxane (HMDSO) as a precursor. Thin films were synthetized with different …
hexadimethylsiloxane (HMDSO) as a precursor. Thin films were synthetized with different …
A Spinning Umbrella: Carbon Monoxide and Dinitrogen Bound MB12– Clusters (M = Co, Rh, Ir)
Strong binding of carbon monoxide (CO) and dinitrogen (N2) by MB12–(M= Co, Rh, Ir)
clusters results in a spinning umbrella-like structure. For OCMB12–and NNMB12 …
clusters results in a spinning umbrella-like structure. For OCMB12–and NNMB12 …