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Nature Communications, ISSN 2041-1723, 09/2015, Volume 6, Issue 1, p. 8508
Hydrogen evolution from photocatalytic reduction of water holds promise as a sustainable source of carbon-free energy. Covalent organic frameworks (COFs)... 
SYSTEM | DESIGNED SYNTHESIS | CATALYSIS | POLYMERS | EVOLUTION | GAS-STORAGE | MULTIDISCIPLINARY SCIENCES | CONSTRUCTION | CARBON NITRIDE | WATER
Journal Article
Journal of Chemical Theory and Computation, ISSN 1549-9618, 07/2017, Volume 13, Issue 7, p. 3153
We present a parallel integral algorithm for two-electron contributions occurring in Hartree–Fock and hybrid density functional theory that allows for a strong... 
Central processing units--CPUs | Basis functions | Quantum numbers | Mathematical analysis | Integrals | Graphics processing units | Parallel processing | Scaling | Density functional theory
Journal Article
Journal of Chemical Theory and Computation, ISSN 1549-9618, 06/2017, Volume 13, Issue 6, p. 2712
We present an extension of our graphics processing units (GPU)-accelerated quantum chemistry package to employ OpenCL compute kernels, which can be executed on... 
Quantum chemistry | Mathematical analysis | Graphics processing units | Density functional theory | Graphics boards
Journal Article
The Journal of Chemical Physics, ISSN 0021-9606, 12/2018, Volume 149, Issue 24, p. 244111
We present an atomic orbital formalism to obtain analytical gradients within the random phase approximation for calculating first-order properties. Our... 
EXCHANGE-CORRELATION ENERGY | GEOMETRIES | QUANTUM-CHEMISTRY | COMPLEXES | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | BASIS-SETS | ZETA-VALENCE QUALITY | DENSITY-FUNCTIONAL THEORY | AUXILIARY BASIS EXPANSIONS | DERIVATIVES | MOLECULES | Electronic structure | Approximation | Basis functions | Mathematical analysis | Formalism | Nuclei
Journal Article
The Journal of Chemical Physics, ISSN 0021-9606, 01/2019, Volume 150, Issue 4, p. 044101
We introduce tight upper bounds for a variety of integrals appearing in electronic structure theories. These include electronic interaction integrals involving... 
CHEMISTRY, PHYSICAL | HARTREE-FOCK | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | Basis functions | Quantum chemistry | Numerical methods | Error functions | Operators (mathematics) | Kernels | Organic chemistry | Electronic structure | Partitioning | Mathematical analysis | Upper bounds | Integrals | Quantum mechanics | Angular momentum | Density functional theory | Electrons
Journal Article
The Journal of Chemical Physics, ISSN 0021-9606, 10/2017, Volume 147, Issue 14, p. 144101
We introduce both rigorous and non-rigorous distance-dependent integral estimates for four-center two-electron integrals derived from a distance-including... 
CHEMISTRY, PHYSICAL | EXCHANGE | HARTREE-FOCK | FUNCTIONALS | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | Operators (mathematics) | Screening | Functionals | Upper bounds | Integrals | Estimates | Charge distribution | Electrons
Journal Article
The Journal of Chemical Physics, ISSN 0021-9606, 11/2017, Volume 147, Issue 20, p. 204107
Direct random phase approximation (RPA) correlation energies have become increasingly popular as a post-Kohn-Sham correction, due to significant improvements... 
CONVERGENCE ACCELERATION | DATABASE | GAUSSIAN-BASIS | CLOSED-SHELL SYSTEMS | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY | CHEMISTRY, PHYSICAL | METALLIC SURFACE | FORCES | RANDOM-PHASE-APPROXIMATION | Density functional theory | Correlation | Approximation | Mathematical analysis | Exchange schemes
Journal Article
The Journal of Chemical Physics, ISSN 0021-9606, 01/2019, Volume 150, Issue 2, p. 024104
We present an efficient and low-scaling implementation of a density functional theory based method for the computation of electronic g-tensors. It allows for... 
SHIFT | PARAMAGNETIC-RESONANCE | MULTIFREQUENCY EPR | DFT | SPECTROSCOPY | EXPANSIONS | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | SUM | CATALYST | HARTREE-FOCK | PHENOXYL RADICALS | Coupling (molecular) | Operators (mathematics) | Tensors | Mathematical analysis | Self consistent fields | Linear algebra | Spin-orbit interactions | Scaling | Density functional theory | Subspaces
Journal Article
The Journal of Chemical Physics, ISSN 0021-9606, 11/2018, Volume 149, Issue 20, p. 204111
We present a modification to Becke’s molecular partitioning scheme [A. D. Becke, J. Chem. Phys. 88, 2547 (1988)] that provides substantially better accuracy... 
CHEMISTRY, PHYSICAL | ENERGY | GRIDS | INTEGRATION | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | Scaling | Grid generation (mathematics) | Density functional theory | Partitioning | Atomizing | Quadratures
Journal Article
The Journal of Chemical Physics, ISSN 0021-9606, 06/2018, Volume 148, Issue 21, p. 214101
Journal Article
Journal of Chemical Theory and Computation, ISSN 1549-9618, 03/2015, Volume 11, Issue 3, pp. 918 - 922
We present an extension of our recently presented PreLinK scheme ( J. Chem. Phys. 2013, 138, 134114 ) for the exact exchange contribution to nuclear forces.... 
2-ELECTRON INTEGRAL EVALUATION | MATRIX | QUANTUM-CHEMISTRY | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | IMPLEMENTATION | CHEMISTRY, PHYSICAL | COMPUTATION | DENSITY-FUNCTIONAL THEORY | HARTREE-FOCK | Computer Graphics | Quantum Theory | Molecular Structure | Algorithms | Electrons
Journal Article
Journal of Chemical Theory and Computation, ISSN 1549-9618, 07/2018, Volume 14, Issue 7, pp. 3451 - 3458
Journal Article
JOURNAL OF CHEMICAL THEORY AND COMPUTATION, ISSN 1549-9618, 08/2019, Volume 15, Issue 8, pp. 4468 - 4477
Journal Article
JOURNAL OF CHEMICAL THEORY AND COMPUTATION, ISSN 1549-9618, 08/2019, Volume 15, Issue 8, pp. 4344 - 4350
Uracil DNA glycosylase catalyzes the N-glycosidic bond cleavage of uracil, thereby initiating the base excision repair mechanism for this DNA lesion. Here we... 
CATALYSIS | MOLECULAR-DYNAMICS | NMR | SUBSTRATE | ESCHERICHIA-COLI | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | CONVERGENCE | EXCISION | Mutation | Reaction mechanisms | Mathematical analysis | Uracil | Quantum mechanics | Deoxyribonucleic acid--DNA
Journal Article
Journal of Chemical Physics, ISSN 0021-9606, 04/2013, Volume 138, Issue 13, p. 134114
Journal Article
Journal of Chemical Theory and Computation, ISSN 1549-9618, 03/2017, Volume 13, Issue 3, pp. 1102 - 1107
Journal Article
Wiley Interdisciplinary Reviews: Computational Molecular Science, ISSN 1759-0876, 11/2013, Volume 3, Issue 6, pp. 614 - 636
Journal Article