Publications

<i>Ab initio</i>molecular dynamics for liquid metals

We present ab initio quantum-mechanical molecular-dynamics calculations based on the calculation of the electronic ground state and of the Hellmann-Feynman forces in the local-d...

Molecular dynamics with coupling to an external bath

In molecular dynamics (MD) simulations the need often arises to maintain such parameters as temperature or pressure rather than energy and volume, or to impose gradients for stu...

Epidemiological and clinical characteristics of 99 cases of 2019 novel coronavirus pneumonia in Wuhan, China: a descriptive study

Atoms, molecules, solids, and surfaces: Applications of the generalized gradient approximation for exchange and correlation

Generalized gradient approximations (GGA’s) seek to improve upon the accuracy of the local-spin-density (LSD) approximation in electronic-structure calculations. Perdew and Wang...

CBAM: Convolutional Block Attention Module

Polymorphic transitions in single crystals: A new molecular dynamics method

A new Lagrangian formulation is introduced. It can be used to make molecular dynamics (MD) calculations on systems under the most general, externally applied, conditions of stre...

The influence of polarization functions on molecular orbital hydrogenation energies

A Global Geometric Framework for Nonlinear Dimensionality Reduction

Scientists working with large volumes of high-dimensional data, such as global climate patterns, stellar spectra, or human gene distributions, regularly confront the problem of ...

<i>Planck</i> 2018 results

We present cosmological parameter results from the final full-mission Planck measurements of the cosmic microwave background (CMB) anisotropies, combining information from the t...

Clinical course and outcomes of critically ill patients with SARS-CoV-2 pneumonia in Wuhan, China: a single-centered, retrospective, observational study

IOP Conference Series: Materials Science and Engineering

International Nuclear Science, Technology and Engineering Conference 2021 (iNuSTEC2021) “Nuclear Science and Technology for Socio-economic Development” Universiti Teknologi Mala...

The Cambridge Structural Database: a quarter of a million crystal structures and rising

The Cambridge Structural Database (CSD) now contains data for more than a quarter of a million small-molecule crystal structures. The information content of the CSD, together wi...