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 …
Atomic orbital basis sets
F Jensen - Wiley Interdisciplinary Reviews: Computational …, 2013 - Wiley Online Library
Electronic structure methods for molecular systems rely heavily on using basis sets
composed of Gaussian functions for representing the molecular orbitals. A number of …
composed of Gaussian functions for representing the molecular orbitals. A number of …
An Extensive Set of Accurate Fluoride Ion Affinities for p‐Block Element Lewis Acids and Basic Design Principles for Strong Fluoride Ion Acceptors
P Erdmann, J Leitner, J Schwarz, L Greb - ChemPhysChem, 2020 - Wiley Online Library
The computed fluoride ion affinity (FIA) is a valuable descriptor to assess the Lewis acidity of
a compound. Despite its widespread use, the varying accuracy of applied computational …
a compound. Despite its widespread use, the varying accuracy of applied computational …
Elevating density functional theory to chemical accuracy for water simulations through a density-corrected many-body formalism
Density functional theory (DFT) has been extensively used to model the properties of water.
Albeit maintaining a good balance between accuracy and efficiency, no density functional …
Albeit maintaining a good balance between accuracy and efficiency, no density functional …
Segmented contracted basis sets optimized for nuclear magnetic shielding
F Jensen - Journal of Chemical Theory and Computation, 2015 - ACS Publications
A family of segmented contracted basis sets is proposed, denoted pcSseg-n, which are
optimized for calculating nuclear magnetic shielding constants. For the elements H–Ar …
optimized for calculating nuclear magnetic shielding constants. For the elements H–Ar …
Unifying general and segmented contracted basis sets. Segmented polarization consistent basis sets
F Jensen - Journal of chemical theory and computation, 2014 - ACS Publications
We propose a method, denoted P-orthogonalization, for converting a general contracted
basis set to a computationally more efficient segmented contracted basis set, while inheriting …
basis set to a computationally more efficient segmented contracted basis set, while inheriting …
How good is the density-corrected SCAN functional for neutral and ionic aqueous systems, and what is so right about the Hartree–Fock density?
Density functional theory (DFT) is the most widely used electronic structure method, due to
its simplicity and cost effectiveness. The accuracy of a DFT calculation depends not only on …
its simplicity and cost effectiveness. The accuracy of a DFT calculation depends not only on …
Enzymatic synthesis of azide by a promiscuous N-nitrosylase
Azides are energy-rich compounds with diverse representation in a broad range of scientific
disciplines, including material science, synthetic chemistry, pharmaceutical science and …
disciplines, including material science, synthetic chemistry, pharmaceutical science and …
Revisiting the Atomic Natural Orbital Approach for Basis Sets: Robust Systematic Basis Sets for Explicitly Correlated and Conventional Correlated ab initio Methods?
The performance of several families of basis sets for correlated wave function calculations
on molecules is studied. The widely used correlation-consistent basis set family cc-pVXZ (n …
on molecules is studied. The widely used correlation-consistent basis set family cc-pVXZ (n …
Evaluating transition metal barrier heights with the latest density functional theory exchange–correlation functionals: The MOBH35 benchmark database
A new database of transition metal reaction barrier heights (MOBH35) is presented.
Benchmark energies (forward and reverse barriers and reaction energy) are calculated …
Benchmark energies (forward and reverse barriers and reaction energy) are calculated …