Journal of Chemical Theory and Computation

ISSN: 1549-9618
eISSN: 1549-9626
Publisher: American Chemical Society

Publications (46)

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Local Hybrid Density Functional for Interfaces (2018) Borlido P, Marques MAL, Botti S Journal article Local Fitting of the Kohn-Sham Density in a Gaussian and Plane Waves Scheme for Large-Scale Density Functional Theory Simulations (2017) Golze D, Iannuzzi M, Hutter J Journal article A Critical Comparison of Biomembrane Force Fields: Protein-Lipid Interactions at the Membrane Interface. (2017) Pluhackova K, Sandoval Perez G, Böckmann R Journal article, Original article Bicanonical ab Initio Molecular Dynamics for Open Systems (2017) Frenzel J, Meyer B, Marx D Journal article Accurate valence ionization energies from Kohn-Sham eigenvalues with the help of potential adjustors (2017) Thierbach A, Neiß C, Gallandi L, Marom N, Körzdörfer T, Görling A Journal article Extension of the Universal Force Field for Metal-Organic Frameworks (2016) Coupry DE, Addicoat MA, Heine T Journal article DFTB parameters for the periodic table, part 2: Energies and energy gradients from hydrogen to calcium (2015) Oliveira AF, Philipsen P, Heine T Journal article Efficient calculation of electronic absorption spectra by means of intensity-selected time-dependent density functional tight binding (2015) Ruger R, Van Lenthe E, Lu Y, Frenzel J, Heine T, Visscher L Journal article High-throughput simulations of dimer and trimer assembly of membrane proteins. The DAFT approach (2015) Wassenaar T, Pluhackova K, Moussatova A, Sengupta D, Marrink SJ, Tieleman P, Böckmann R Journal article, Original article Computational lipidomics with insane: A versatile tool for generating custom membranes for molecular simulations (2015) Wassenaar T, Ingolfsson H, Böckmann R, Tieleman P, Marrink SJ Journal article, Original article
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