TREXIO: A file format and library for quantum chemistry
ABSTRACT TREXIO is an open-source file format and library developed for the storage and
manipulation of data produced by quantum chemistry calculations. It is designed with the …
manipulation of data produced by quantum chemistry calculations. It is designed with the …
The role of computational results databases in accelerating the discovery of catalysts
The role of computational results databases in accelerating the discovery of catalysts | Nature
Catalysis Skip to main content Thank you for visiting nature.com. You are using a browser …
Catalysis Skip to main content Thank you for visiting nature.com. You are using a browser …
Chemical promenades: Exploring potential‐energy surfaces with immersive virtual reality
The virtual‐reality framework AVATAR (Advanced Virtual Approach to Topological Analysis
of Reactivity) for the immersive exploration of potential‐energy landscapes is presented …
of Reactivity) for the immersive exploration of potential‐energy landscapes is presented …
Beryllium dimer: A bond based on non-dynamical correlation
M El Khatib, GL Bendazzoli, S Evangelisti… - The Journal of …, 2014 - ACS Publications
The bond nature in beryllium dimer has been theoretically investigated using high-level ab
initio methods. A series of ANO basis sets of increasing quality, going from sp to spdf ghi …
initio methods. A series of ANO basis sets of increasing quality, going from sp to spdf ghi …
Gas-phase formation and isomerization reactions of cyanoacetaldehyde, a prebiotic molecule of astrochemical interest
Cyanoacetaldehyde (NC–CH2CH═ O) is considered, together with guanidine and urea, as
a precursor of the pyrimidine bases cytosine and uracil. Although it has not yet been …
a precursor of the pyrimidine bases cytosine and uracil. Although it has not yet been …
On the temperature dependence of the rate coefficient of formation of C from C + CH+
We carry out quasi-classical trajectory calculations for the C+ CH+→ C+ H reaction on an ad
hoc computed high-level ab initio potential energy surface. Thermal rate coefficients at the …
hoc computed high-level ab initio potential energy surface. Thermal rate coefficients at the …
Plugin-based interoperability and ecosystem management for the MolSSI Driver Interface Project
TA Barnes, S Ellis, J Chen, SJ Plimpton… - The Journal of Chemical …, 2024 - pubs.aip.org
The MolSSI Driver Interface (MDI) Project is an effort to simplify and standardize the process
of enabling tight interoperability between independently developed code bases and is …
of enabling tight interoperability between independently developed code bases and is …
Configuration-space sampling in potential energy surface fitting: a space-reduced bond-order grid approach
S Rampino - The Journal of Physical Chemistry A, 2016 - ACS Publications
Potential energy surfaces (PESs) for use in dynamics calculations of few-atom reactive
systems are commonly modeled as functional forms fitting or interpolating a set of ab initio …
systems are commonly modeled as functional forms fitting or interpolating a set of ab initio …
The molecular stirrer catalytic effect in methane ice formation
The use of the high throughput European Grid Infrastructure, of the synergistic workflow-
directed Grid Empowered Molecular Simulator, of the molecular polarizability driven …
directed Grid Empowered Molecular Simulator, of the molecular polarizability driven …
The total position-spread tensor: Spin partition
The Total Position Spread (TPS) tensor, defined as the second moment cumulant of the
position operator, is a key quantity to describe the mobility of electrons in a molecule or an …
position operator, is a key quantity to describe the mobility of electrons in a molecule or an …