Andreas W Götz

发表

Numerically stable optimized effective potential method with balanced Gaussian basis sets.

Andreas Hesselmann, Andreas W Götz, Fabio Della Sala, 2007, The Journal of chemical physics.

Parallel Implementation of Density Functional Theory Methods in the Quantum Interaction Computational Kernel Program.

Kenneth M Merz, Dawei Mu, Yipu Miao, 2020, Journal of chemical theory and computation.

Routine Microsecond Molecular Dynamics Simulations with AMBER on GPUs. 2. Explicit Solvent Particle Mesh Ewald.

Duncan Poole, Ross C Walker, Scott Le Grand, 2013, Journal of chemical theory and computation.

Force Field for Water over Pt(111): Development, Assessment, and Comparison.

Marcella Iannuzzi, Philippe Sautet, Paul Fleurat-Lessard, 2018, Journal of Chemical Theory and Computation.

Performance of Kinetic Energy Functionals for Interaction Energies in a Subsystem Formulation of Density Functional Theory.

Lucas Visscher, Andreas W Götz, A. W. Götz, 2009, Journal of chemical theory and computation.

The weak covalent bond in NgAuF (Ng=Ar, Kr, Xe): A challenge for subsystem density functional theory.

Lucas Visscher, Christoph R Jacob, Andreas W Götz, 2010, The Journal of chemical physics.

On the accuracy of the MB-pol many-body potential for water: Interaction energies, vibrational frequencies, and classical thermodynamic and dynamical properties from clusters to liquid water and ice.

Andreas W Götz, Francesco Paesani, Miguel A Morales, 2016, The Journal of chemical physics.

Comparison of permutationally invariant polynomials, neural networks, and Gaussian approximation potentials in representing water interactions through many-body expansions.

Jörg Behler, Michele Ceriotti, Gábor Csányi, 2018, The Journal of chemical physics.

Electronic Absorption Spectra from MM and ab initio QM/MM Molecular Dynamics: Environmental Effects on the Absorption Spectrum of Photoactive Yellow Protein.

Christine M Isborn, Todd J Martínez, Ross C Walker, 2012, Journal of chemical theory and computation.

On the representation of many-body interactions in water.

Andreas W Götz, Francesco Paesani, Miguel A Morales, 2015, The Journal of chemical physics.