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Influence of Coupling and Embedding Schemes on QM Size Convergence in QM/MM Approaches for the Example of a Proton Transfer in DNA
American Chemical Society | 2017| -
Hybrid CPU/GPU Integral Engine for Strong-Scaling Ab Initio Methods
American Chemical Society | 2017| -
Low-scaling analytical gradients for the direct random phase approximation using an atomic orbital formalism
American Institute of Physics | 2018| -
Employing OpenCL to Accelerate Ab Initio Calculations on Graphics Processing Units
American Chemical Society | 2017| -
Unraveling the Base Excision Repair Mechanism of Human DNA Glycosylase
American Chemical Society | 2015| -
Short-range second order screened exchange correction to RPA correlation energies
American Institute of Physics | 2017| -
A range-separated generalized Kohn–Sham method including a long-range nonlocal random phase approximation correlation potential
American Institute of Physics | 2020| -
Communication: An effective linear-scaling atomic-orbital reformulation of the random-phase approximation using a contracted double-Laplace transformation
Free accessAmerican Institute of Physics | 2016| -
Integral partition bounds for fast and effective screening of general one-, two-, and many-electron integrals
American Institute of Physics | 2019| -
Quantum-Chemical Study of the Discrimination against dNTP in the Nucleotide Addition Reaction in the Active Site of RNA Polymerase II
American Chemical Society | 2017| -
A linear- and sublinear-scaling method for calculating NMR shieldings in atomic orbital-based second-order Mo&slash;ller-Plesset perturbation theory
National licenceAmerican Institute of Physics | 2013| -
Spin Component-Scaled Second-Order Møller–Plesset Perturbation Theory for Calculating NMR Shieldings
American Chemical Society | 2015| -
Pre-selective screening for matrix elements in linear-scaling exact exchange calculations
National licenceAmerican Institute of Physics | 2013| -
Highly accurate σ- and τ-functionals for beyond-RPA methods with approximate exchange kernels
Free accessAmerican Institute of Physics | 2023| -
Distance-including rigorous upper bounds and tight estimates for two-electron integrals over long- and short-range operators
American Institute of Physics | 2017| -
The Enzymatic Decarboxylation Mechanism of 5‑Carboxy Uracil: A Comprehensive Quantum Chemical Study
American Chemical Society | 2021| -
Highly Efficient Resolution-of-Identity Density Functional Theory Calculations on Central and Graphics Processing Units
American Chemical Society | 2021| -
Efficient and Linear-Scaling Seminumerical Method for Local Hybrid Density Functionals
American Chemical Society | 2018| -
Improved Sampling of Adaptive Path Collective Variables by Stabilized Extended-System Dynamics
Free accessAmerican Chemical Society | 2023|
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