Computational design of magnetic molecules and their environment using quantum chemistry, machine learning and multiscale simulations
Having served as a playground for fundamental studies on the physics of d and f electrons
for almost a century, magnetic molecules are now becoming increasingly important for …
for almost a century, magnetic molecules are now becoming increasingly important for …
Open-source machine learning in computational chemistry
A Hagg, KN Kirschner - Journal of Chemical Information and …, 2023 - ACS Publications
The field of computational chemistry has seen a significant increase in the integration of
machine learning concepts and algorithms. In this Perspective, we surveyed 179 open …
machine learning concepts and algorithms. In this Perspective, we surveyed 179 open …
The OpenMolcas Web: A Community-Driven Approach to Advancing Computational Chemistry
G Li Manni, I Fdez. Galván, A Alavi… - Journal of chemical …, 2023 - ACS Publications
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 …
Block2: A comprehensive open source framework to develop and apply state-of-the-art DMRG algorithms in electronic structure and beyond
block2 is an open source framework to implement and perform density matrix
renormalization group and matrix product state algorithms. Out-of-the-box it supports the …
renormalization group and matrix product state algorithms. Out-of-the-box it supports the …
Actinide inverse trans influence versus cooperative pushing from below and multi-center bonding
LC Motta, J Autschbach - Nature Communications, 2023 - nature.com
Actinide-ligand bonds with high multiplicities remain poorly understood. Decades ago, an
effect known as 6p pushing from below (PFB) was proposed to enhance actinide covalency …
effect known as 6p pushing from below (PFB) was proposed to enhance actinide covalency …
How will quantum computers provide an industrially relevant computational advantage in quantum chemistry?
Numerous reports claim that quantum advantage, which should emerge as a direct
consequence of the advent of quantum computers, will herald a new era of chemical …
consequence of the advent of quantum computers, will herald a new era of chemical …
A perspective on sustainable computational chemistry software development and integration
The power of quantum chemistry to predict the ground and excited state properties of
complex chemical systems has driven the development of computational quantum chemistry …
complex chemical systems has driven the development of computational quantum chemistry …
Analogies between photochemical reactions and ground-state post-transition-state bifurcations shed light on dynamical origins of selectivity
Revealing the origins of kinetic selectivity is one of the premier tasks of applied theoretical
organic chemistry, and for many reactions, doing so involves comparing competing …
organic chemistry, and for many reactions, doing so involves comparing competing …
Designing quantum spaces of higher dimensionality from a tetranuclear erbium-based single-molecule magnet
AP Orlova, MG Bernbeck… - Journal of the American …, 2024 - ACS Publications
The spin relaxation of an Er3+ tetranuclear single-molecule magnet,[Er (hdcCOT) I]
4,(hdcCOT= hexahydrodicyclopentacyclooctatetraenide dianion), is modeled as a near …
4,(hdcCOT= hexahydrodicyclopentacyclooctatetraenide dianion), is modeled as a near …
Influence of pump laser fluence on ultrafast myoglobin structural dynamics
TRM Barends, A Gorel, S Bhattacharyya, G Schirò… - Nature, 2024 - nature.com
High-intensity femtosecond pulses from an X-ray free-electron laser enable pump–probe
experiments for the investigation of electronic and nuclear changes during light-induced …
experiments for the investigation of electronic and nuclear changes during light-induced …