BERTHA: Implementation of a four-component Dirac–Kohn–Sham relativistic framework

PyBERTHART: A relativistic real-time four-component TDDFT implementation using prototyping techniques based on Python.

(2020) Matteo De Santis et al.   Journal of Chemical Theory and Computation

The Chemical Bond and s–d Hybridization in Coinage Metal(I) Cyanides

(2019) Matteo De Santis et al.   INORGANIC CHEMISTRY

Four-component relativistic time-dependent density-functional theory using a stable noncollinear DFT ansatz applicable to both closed- and open-shell systems

(2019) Stanislav Komorovsky et al.   JOURNAL OF CHEMICAL PHYSICS

An efficient implementation of two-component relativistic density functional theory with torque-free auxiliary variables

(2018) Alessio Petrone et al.   EUROPEAN PHYSICAL JOURNAL B

Charge-Displacement Analysis via Natural Orbitals for Chemical Valence in the Four-Component Relativistic Framework

(2018) Matteo De Santis et al.   Journal of Chemical Theory and Computation

Psi4NumPy: An Interactive Quantum Chemistry Programming Environment for Reference Implementations and Rapid Development

(2018) Daniel G. A. Smith et al.   Journal of Chemical Theory and Computation

Resolution-of-identity accelerated relativistic two- and four-component electron dynamics approach to chiroptical spectroscopies

(2018) Lukas Konecny et al.   JOURNAL OF CHEMICAL PHYSICS

Identifying Electronic Modes by Fourier Transform from δ-Kick Time-Evolution TDDFT Calculations

(2018) Rajarshi Sinha-Roy et al.   Journal of Chemical Theory and Computation

BAGEL: Brilliantly Advanced General Electronic-structure Library

(2017) Toru Shiozaki   Wiley Interdisciplinary Reviews-Computational Molecular Science

Accelerated Broadband Spectra Using Transition Dipole Decomposition and Padé Approximants

(2016) Adam Bruner et al.   Journal of Chemical Theory and Computation

Discovery of the element with atomic number Z = 118 completing the 7th row of the periodic table (IUPAC Technical Report)

(2016) Paul J. Karol et al.   PURE AND APPLIED CHEMISTRY

Dioxygen insertion into the gold(i)–hydride bond: spin orbit coupling effects in the spotlight for oxidative addition

(2016) Carlo Alberto Gaggioli et al.   Chemical Science

The TOP500 List and Progress in High-Performance Computing

(2015) Erich Strohmaier et al.   COMPUTER

Gold–superheavy-element interaction in diatomics and cluster adducts: A combined four-component Dirac-Kohn-Sham/charge-displacement study

(2015) Sergio Rampino et al.   JOURNAL OF CHEMICAL PHYSICS

Charge-displacement analysis via natural orbitals for chemical valence: Charge transfer effects in coordination chemistry

(2015) Giovanni Bistoni et al.   JOURNAL OF CHEMICAL PHYSICS

Excitation Energies from Real-Time Propagation of the Four-Component Dirac–Kohn–Sham Equation

(2015) Michal Repisky et al.   Journal of Chemical Theory and Computation

Direct observation of bond formation in solution with femtosecond X-ray scattering

(2015) Kyung Hwan Kim et al.   NATURE

Programming: Pick up Python

(2015) Jeffrey M. Perkel   NATURE

X-ray absorption resonances near L2,3-edges from real-time propagation of the Dirac–Kohn–Sham density matrix

(2015) Marius Kadek et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Selectively Measuring π Back-Donation in Gold(I) Complexes by NMR Spectroscopy

(2014) Gianluca Ciancaleoni et al.   CHEMISTRY-A EUROPEAN JOURNAL

Full Parallel Implementation of an All-Electron Four-Component Dirac–Kohn–Sham Program

(2014) Sergio Rampino et al.   Journal of Chemical Theory and Computation

Disentanglement of Donation and Back-Donation Effects on Experimental Observables: A Case Study of Gold-Ethyne Complexes

(2013) Giovanni Bistoni et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Efficient Parallel All-Electron Four-Component Dirac–Kohn–Sham Program Using a Distributed Matrix Approach II

(2013) Loriano Storchi et al.   Journal of Chemical Theory and Computation

Impact of Spin–Orbit Coupling on Photocurrent Generation in Ruthenium Dye-Sensitized Solar Cells

(2013) Simona Fantacci et al.   Journal of Physical Chemistry Letters

Relativistic Effects in Chemistry: More Common Than You Thought

(2012) Pekka Pyykkö   Annual Review of Physical Chemistry

Spin in density-functional theory

(2012) Christoph R. Jacob et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Self-interaction correction in a real-time Kohn-Sham scheme: Access to difficult excitations in time-dependent density functional theory

(2012) D. Hofmann et al.   JOURNAL OF CHEMICAL PHYSICS

The NumPy Array: A Structure for Efficient Numerical Computation

(2011) Stéfan van der Walt et al.   COMPUTING IN SCIENCE & ENGINEERING

Bonding in Ammonia Borane: An Analysis Based on the Natural Orbitals for Chemical Valence and the Extended Transition State Method (ETS-NOCV)

(2011) Mariusz Paweł Mitoraj   JOURNAL OF PHYSICAL CHEMISTRY A

Parallel solution of partial symmetric eigenvalue problems from electronic structure calculations

(2011) T. Auckenthaler et al.   PARALLEL COMPUTING

Recent advances and perspectives in four-component Dirac–Kohn–Sham calculations

(2011) Leonardo Belpassi et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

An Efficient Parallel All-Electron Four-Component Dirac−Kohn−Sham Program Using a Distributed Matrix Approach

(2010) Loriano Storchi et al.   Journal of Chemical Theory and Computation

A Combined Charge and Energy Decomposition Scheme for Bond Analysis

(2009) Mariusz P. Mitoraj et al.   Journal of Chemical Theory and Computation

Poisson-transformed density fitting in relativistic four-component Dirac–Kohn–Sham theory

(2008) Leonardo Belpassi et al.   JOURNAL OF CHEMICAL PHYSICS

Bond Orbitals from Chemical Valence Theory

(2008) Artur Michalak et al.   JOURNAL OF PHYSICAL CHEMISTRY A

All-electron four-component Dirac-Kohn-Sham procedure for large molecules and clusters containing heavy elements

(2008) Leonardo Belpassi et al.   PHYSICAL REVIEW B