Best‐practice DFT protocols for basic molecular computational chemistry
Nowadays, many chemical investigations are supported by routine calculations of molecular
structures, reaction energies, barrier heights, and spectroscopic properties. The lion's share …
structures, reaction energies, barrier heights, and spectroscopic properties. The lion's share …
[HTML][HTML] Single-Molecule Magnets: From Mn12-ac to dysprosium metallocenes, a travel in time
A Zabala-Lekuona, JM Seco, E Colacio - Coordination Chemistry Reviews, 2021 - Elsevier
The discovery of the first Single-Molecule Magnet, Mn12-ac, in 1993 changed the
perspective of how information can be stored. The current bit, occupying few hundreds of …
perspective of how information can be stored. The current bit, occupying few hundreds of …
Earth-abundant photocatalyst for H2 generation from NH3 with light-emitting diode illumination
Catalysts based on platinum group metals have been a major focus of the chemical industry
for decades. We show that plasmonic photocatalysis can transform a thermally unreactive …
for decades. We show that plasmonic photocatalysis can transform a thermally unreactive …
The OpenMolcas Web: A Community-Driven Approach to Advancing Computational Chemistry
The developments of the open-source OpenMolcas chemistry software environment since
spring 2020 are described, with a focus on novel functionalities accessible in the stable …
spring 2020 are described, with a focus on novel functionalities accessible in the stable …
Air-stable chiral single-molecule magnets with record anisotropy barrier exceeding 1800 K
Z Zhu, C Zhao, T Feng, X Liu, X Ying, XL Li… - Journal of the …, 2021 - ACS Publications
Design and synthesis of air-stable and easily tailored high-performance single-molecule
magnets (SMMs) are of great significance toward the implementation of SMMs in molecular …
magnets (SMMs) are of great significance toward the implementation of SMMs in molecular …
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 …
Magnetic hysteresis up to 80 kelvin in a dysprosium metallocene single-molecule magnet
Single-molecule magnets (SMMs) containing only one metal center may represent the lower
size limit for molecule-based magnetic information storage materials. Their current drawback …
size limit for molecule-based magnetic information storage materials. Their current drawback …
[HTML][HTML] Modern quantum chemistry with [Open] Molcas
MOLCAS/OpenMolcas is an ab initio electronic structure program providing a large set of
computational methods from Hartree–Fock and density functional theory to various …
computational methods from Hartree–Fock and density functional theory to various …
Non-adiabatic excited-state molecular dynamics: Theory and applications for modeling photophysics in extended molecular materials
Optically active molecular materials, such as organic conjugated polymers and biological
systems, are characterized by strong coupling between electronic and vibrational degrees of …
systems, are characterized by strong coupling between electronic and vibrational degrees of …
Recent advances and perspectives on nonadiabatic mixed quantum–classical dynamics
Nonadiabatic mixed quantum–classical (NA-MQC) dynamics methods form a class of
computational theoretical approaches in quantum chemistry tailored to investigate the time …
computational theoretical approaches in quantum chemistry tailored to investigate the time …