Journal of Chemical Theory and Computation

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

Publications (42)

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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 Extension of the universal force field to metal-organic frameworks (2014) Addicoat MA, Vankova N, Akter IF, Heine T Journal article Simulation of adsorption processes at metallic interfaces: An image charge augmented QM/MM approach (2013) Golze D, Iannuzzi M, Manh-Thuong Nguyen , Passerone D, Hutter J Journal article DFTB parameters for the periodic table: Part 1, electronic structure (2013) Wahiduzzaman M, Oliveira AF, Philipsen P, Zhechkov L, Van Lenthe E, Witek HA, Heine T Journal article Density functional theory and beyond for band-gap screening: Performance for transition-metal oxides and dichalcogenides (2013) Li W, Walther CFJ, Kuc A, Heine T Journal article
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