Quantum chemistry in the age of quantum computing
Practical challenges in simulating quantum systems on classical computers have been
widely recognized in the quantum physics and quantum chemistry communities over the …
widely recognized in the quantum physics and quantum chemistry communities over the …
Accuracy and interpretability: The devil and the holy grail. New routes across old boundaries in computational spectroscopy
The past decade has witnessed an increasing interaction between experiment and theory in
the field of molecular spectroscopy. On the computational side, ongoing developments of …
the field of molecular spectroscopy. On the computational side, ongoing developments of …
The OpenMolcas Web: A Community-Driven Approach to Advancing Computational Chemistry
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 …
The Molpro quantum chemistry package
Molpro is a general purpose quantum chemistry software package with a long development
history. It was originally focused on accurate wavefunction calculations for small molecules …
history. It was originally focused on accurate wavefunction calculations for small molecules …
OpenMolcas: From source code to insight
In this Article we describe the OpenMolcas environment and invite the computational
chemistry community to collaborate. The open-source project already includes a large …
chemistry community to collaborate. The open-source project already includes a large …
Magnetic hysteresis up to 80 kelvin in a dysprosium metallocene single-molecule magnet
Single-molecule magnets (SMMs) containing only one metal center may represent the lower
size limit for molecule-based magnetic information storage materials. Their current drawback …
size limit for molecule-based magnetic information storage materials. Their current drawback …
Quantum computing enhanced computational catalysis
The quantum computation of electronic energies can break the curse of dimensionality that
plagues many-particle quantum mechanics. It is for this reason that a universal quantum …
plagues many-particle quantum mechanics. It is for this reason that a universal quantum …
Automatic generation of auxiliary basis sets
A procedure was developed to automatically generate auxiliary basis sets (ABSs) for use
with the resolution of the identity (RI) approximation, starting from a given orbital basis set …
with the resolution of the identity (RI) approximation, starting from a given orbital basis set …
[LIVRE][B] The slave's cause: A history of abolition
M Sinha - 2016 - books.google.com
“Traces the history of abolition from the 1600s to the 1860s... a valuable addition to our
understanding of the role of race and racism in America.”—Florida Courier Received …
understanding of the role of race and racism in America.”—Florida Courier Received …
Intrinsic atomic orbitals: An unbiased bridge between quantum theory and chemical concepts
G Knizia - Journal of chemical theory and computation, 2013 - ACS Publications
Modern quantum chemistry can make quantitative predictions on an immense array of
chemical systems. However, the interpretation of those predictions is often complicated by …
chemical systems. However, the interpretation of those predictions is often complicated by …