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 …
Electrochemical and electrostatic cleavage of alkoxyamines
Alkoxyamines are heat-labile molecules, widely used as an in situ source of nitroxides in
polymer and materials sciences. Here we show that the one-electron oxidation of an …
polymer and materials sciences. Here we show that the one-electron oxidation of an …
Automated fitting of neural network potentials at coupled cluster accuracy: Protonated water clusters as testing ground
Highly accurate potential energy surfaces are of key interest for the detailed understanding
and predictive modeling of chemical systems. In recent years, several new types of force …
and predictive modeling of chemical systems. In recent years, several new types of force …
How to arrive at accurate benchmark values for transition metal compounds: Computation or experiment?
YA Aoto, AP de Lima Batista, A Kohn… - Journal of chemical …, 2017 - ACS Publications
With the objective of analyzing which kind of reference data is appropriate for benchmarking
quantum chemical approaches for transition metal compounds, we present the following,(a) …
quantum chemical approaches for transition metal compounds, we present the following,(a) …
Boosting quantum machine learning models with a multilevel combination technique: Pople diagrams revisited
Inspired by Pople diagrams popular in quantum chemistry, we introduce a hierarchical
scheme, based on the multilevel combination (C) technique, to combine various levels of …
scheme, based on the multilevel combination (C) technique, to combine various levels of …
Quantics: A general purpose package for Quantum molecular dynamics simulations
GA Worth - Computer Physics Communications, 2020 - Elsevier
Quantics is a general purpose program package to simulate the time-evolution of a
molecular system by solving the time-dependent Schrödinger equation. The main code is …
molecular system by solving the time-dependent Schrödinger equation. The main code is …
Toward chemical accuracy in the description of ion–water interactions through many-body representations. I. Halide–water dimer potential energy surfaces
Despite recent progress, a unified understanding of how ions affect the structure and
dynamics of water across different phases remains elusive. Here, we report the development …
dynamics of water across different phases remains elusive. Here, we report the development …
On the role of charge transfer in halogen bonding
J Řezáč, A de la Lande - Physical Chemistry Chemical Physics, 2017 - pubs.rsc.org
The role of charge transfer in halogen bonding is the subject of an ongoing debate and
controversy. It is clear from experimental data that charge transfer occurs in halogen bonds …
controversy. It is clear from experimental data that charge transfer occurs in halogen bonds …
Absolutely localized projection-based embedding for excited states
We present a quantum embedding method that allows for calculation of local excited states
embedded in a Kohn–Sham density functional theory (DFT) environment. Projection-based …
embedded in a Kohn–Sham density functional theory (DFT) environment. Projection-based …
Role of valence and semicore electron correlation on spin gaps in Fe (II)-porphyrins
The role of valence and semicore correlation in differentially stabilizing the intermediate spin
state of Fe (II)-porphyrins is analyzed. For CASSCF treatments of valence correlation, a (32 …
state of Fe (II)-porphyrins is analyzed. For CASSCF treatments of valence correlation, a (32 …