Publications (34)
Electron Transport in MoWSeS Monolayers in Presence of an External Electric Field
Nourdine Zibouche, Pier Philipsen, Thomas Heine +1
Two dimensional crystals in three dimensions: electronic decoupling of single-layered platelets in colloidal nanoparticles
Roman Kempt, Agnieszka Kuc, Jae Hyo Han +2
Electronic structure and oxygen reduction on tunable [Ti(IV)Pc]2+and Ti(II)Pc titanyl-phthalocyanines: A quantum chemical prediction
Jeffrey R. De Lile, Thomas Heine, Su Zhou
Efficient Estimation of Band Gaps in Transition-Metal Oxides and Chalcogenides using Density Functional Theory
Wenqing Li, Christian F. J. Walther, Agnieszka Kuc +1
Stabilization Mechanism of ZnO nanoparticles by Fe doping
Jianping Xiao, Agnieszka Kuc, Thomas Frauenheim +1
Precise and reversible band gap tuning in single-layer MoSe2 by uniaxial strain
Joshua O. Island, Agnieszka Kuc, Erik H. Diependaal +4
From Layers to Nanotubes: Transition Metal Disulfides TMS2
Nourdine Zibouche, Agnieszka Kuc, Thomas Heine
Grand-Canonical Quantized Liquid Density-Functional Theory in a Car-Parrinello Implementation
Christian F. J. Walther, Serguei Patchkovskii, Thomas Heine
Tight-Binding Approximations to Time-Dependent Density Functional Theory - a fast approach for the calculation of electronically excited states
Robert Rüger, Erik van Lenthe, Thomas Heine +1
Highly sensitive electromechanical piezoresistive pressure sensors based on large-area layered PtSe$_{2}$ films
Stefan Wagner, Chanyoung Yim, Niall McEvoy +8
The effects of halogen elements on the opening of an icosahedral B12 framework
Liang-Fa Gong, Wei Li, Edison Osorio +3
Explicit treatment of hydrogen bonds in the Universal Force Field: validation and application for Metal-Organic Frameworks, hydrates and host-guest complexes
Damien E. Coupry, Matthew A. Addicoat, Thomas Heine
GeP3: A small indirect band gap 2D crystal with high carrier mobility and strong interlayer quantum confinement
Yu Jing, Yandong Ma, Yafei Li +1
Transition-metal dichalcogenide bilayers: switching materials for spin- and valleytronic applications
Nourdine Zibouche, Pier Philipsen, Agnieszka Kuc +1
Vibrationally resolved UV/Vis spectroscopy with time-dependent density functional based tight binding
Robert Rüger, Thomas Niehaus, Erik van Lenthe +2
Hexagon Preserving Carbon Nanofoams
Gotthard Seifert, Agnieszka Kuc, Thomas Heine
How does quantum confinement influence the electronic structure of transition metal sulfides TmS2
Agnieszka Kuc, Nourdine Zibouche, Thomas Heine
Hydrogen adsorption in metal-organic frameworks: the role of nuclear quantum effects
Mohammad Wahiduzzaman, Christian F. J. Walther, Thomas Heine
Quantum Spin Hall Effect and Topological Phase Transition in Two-Dimensional Square Transition Metal Dichalcogenides
Yandong Ma, Liangzhi Kou, Ying Dai +1
Efficient Calculation of Electronic Absorption Spectra by Means of Intensity-Selected TD-DFTB
Robert Rüger, Erik van Lenthe, You Lu +3
The Stacking in Bulk and Bilayer Hexagonal Boron Nitride
Gabriel Constantinescu, Agnieszka Kuc, Thomas Heine
Two-Dimensional Transition Metal Dichalcogenides with a Hexagonal Lattice: Room Temperature Quantum Spin Hall Insulators
Yandong Ma, Liangzhi Kou, Xiao Li +2
Strain-dependent modulation of conductivity in single layer transition-metal dichalcogenides
Mahdi Ghorbani-Asl, Stefano Borini, Agnieszka Kuc +1
Two-Dimensional Ferroelastic Topological Insulators in Single-Layer Janus Transition Metal Dichalcogenides MSSe (M=Mo, W)
Yandong Ma, Liangzhi Kou, Baibiao Huang +2
Defect healing and charge transfer mediated valley polarization in MoS$_2$/MoSe$_2$/MoS$_2$ trilayer van der Waals heterostructures
Alessandro Surrente, Dumitru Dumcenco, Zhuo Yang +7
Double Dirac Point Semimetal in Two-Dimensional Material: Ta2Se3
Yandong Ma, Yu Jing, Thomas Heine
Structure and electronic structure of Metal-Organic Frameworks within the Density-Functional based Tight-Binding method
Binit Lukose, Barbara Supronowicz, Petko St. Petkov +5
High-performance two-dimensional p-type transistors based on GaSe layers: an ab-initio study
Agnieszka Kuc, Teresa Cusati, Elias Dib +5
Discovery of a two-dimensional topological insulator in SiTe
Yandong Ma, Liangzhi Kou, Ying Dai +1
Spin polarization in SCC-DFTB
Patrick Melix, Augusto Faria Oliveira, Robert Rüger +1
Two-Dimensional Inversion Asymmetric Topological Insulators in Functionalized III-Bi Bilayers
Yandong Ma, Liangzhi Kou, Binghai Yan +3
Graphene nanoflakes - structural and electronic properties
Agnieszka Kuc, Thomas Heine, Gotthard Seifert
Defect-induced conductivity anisotropy in MoS2 monolayers
Mahdi Ghorbani-Asl, Andrey N. Enyashin, Agnisezka Kuc +2
Electromechanics in MoS2 and WS2: nanotubes vs. monolayers
Mahdi Ghorbani-Asl, Nourdine Zibouche, Mohammad Wahiduzzaman +3