Thomas Heine

发表

PHYS 224-Hydrogen storage in carbon nanostructures

Sergei N. Yurchenko, Gotthard Seifert, Am Mesa, 2009 .

Dynamical behavior of Borospherene: A Nanobubble

Pratim K. Chattaraj, Thomas Heine, Gabriel Merino, 2015, Scientific Reports.

DFTB Parameters for the Periodic Table: Part 1, Electronic Structure.

Lyuben Zhechkov, Thomas Heine, Mohammad Wahiduzzaman, 2013, Journal of chemical theory and computation.

Simulation Results of Alternative Methods for Formation Separation Control

Mark B. Moldwin, Thomas Heine, Charles Bussy-Virat, 2016 .

Energetics of Fullerenes with Four-Membered Rings

Patrick W. Fowler, R. Schmidt, Francesco Zerbetto, 1996 .

Quantum spin Hall effect and topological phase transition in two-dimensional square transition-metal dichalcogenides

Thomas Heine, Ying Dai, Liangzhi Kou, 2015 .

Density-functional based tight-binding: an approximate DFT method

Hélio A. Duarte, Gotthard Seifert, Thomas Heine, 2009 .

B19-: an aromatic Wankel motor.

J. Oscar C. Jiménez-Halla, Thomas Heine, Gabriel Merino, 2010, Angewandte Chemie.

Imogolite nanotubes: stability, electronic, and mechanical properties.

Hélio A. Duarte, Gotthard Seifert, Thomas Heine, 2007, ACS nano.

High-mobility band-like charge transport in a semiconducting two-dimensional metal–organic framework

Claudia Felser, Mischa Bonn, Thomas Heine, 2018, Nature Materials.

DFTB Parameters for the Periodic Table, Part 2: Energies and Energy Gradients from Hydrogen to Calcium.

Thomas Heine, Pier Philipsen, T. Heine, 2015, Journal of chemical theory and computation.

Group 14 element-based non-centrosymmetric quantum spin Hall insulators with large bulk gap

Aijun Du, Thomas Heine, Liangzhi Kou, 2015, Nano Research.

Dynamical behavior of boron clusters.

Lei Liu, Thomas Heine, Kelling J. Donald, 2016, Nanoscale.

D5h C50 Fullerene: A Building Block for Oligomers and Solids?

Gotthard Seifert, Lyuben Zhechkov, Thomas Heine, 2004 .

Defect-induced conductivity anisotropy in MoS2monolayers

Gotthard Seifert, Thomas Heine, G. Seifert, 2013, 1311.0474.

B182‐: A Quasi‐Planar Bowl Member of the Wankel Motor Family.

Pratim K. Chattaraj, Thomas Heine, Gabriel Merino, 2014 .

Influence of quantum confinement on the electronic structure of the transition metal sulfide T S 2

Thomas Heine, Nourdine Zibouche, T. Heine, 2011, 1104.3670.

Competition between Even and Odd Fullerenes: C118, C119, and C120

Patrick W. Fowler, Francesco Zerbetto, Thomas Heine, 2000 .

Inorganic nanotubes and fullerenes

Patrick W. Fowler, Gotthard Seifert, Thomas Heine, 2001 .

Chemical sensing in two dimensional porous covalent organic nanosheets

Gagandeep Kaur, Matthew Addicoat, Rahul Banerjee, 2015, Chemical science.

An Efficient a Posteriori Treatment for Dispersion Interaction in Density-Functional-Based Tight Binding.

Serguei Patchkovskii, Gotthard Seifert, Lyuben Zhechkov, 2005, Journal of chemical theory and computation.

On the Stability and Electronic Structure of Transition-Metal Dichalcogenide Monolayer Alloys Mo1−xXxS2−ySey with X = W, Nb

Thomas Heine, T. Heine, A. Kuc, 2015 .

Grand Challenges in Computational Materials Science: From Description to Prediction at all Scales

Thomas Heine, T. Heine, 2014, Front. Mater..

Pentagon adjacency as a determinant of fullerene stability

Patrick W. Fowler, Francesco Zerbetto, Carmen Domene, 1999 .

Energetics of fullerenes with heptagonal rings

Patrick W. Fowler, R. Schmidt, Francesco Zerbetto, 1996 .

Transition‐metal dichalcogenides for spintronic applications

Thomas Heine, Nourdine Zibouche, J. Musfeldt, 2014 .

Polyoxometalates made of gold: the polyoxoaurate [Au(III)4As(V)4O20]8-.

Thomas Heine, U. Kortz, B. Keita, 2010, Angewandte Chemie.

And yet it rotates: the starter for a molecular Wankel motor.

Thomas Heine, Gabriel Merino, 2012, Angewandte Chemie.

Structure and bonding of IrB12−: converting a rigid boron B12 platelet to a Wankel motor

Lei Liu, Pratim K. Chattaraj, Thomas Heine, 2016 .

Theoretical studies on the smallest fullerene: from monomer to oligomers and solid States.

Paul von Ragué Schleyer, Walter Thiel, Thomas Heine, 2004, Chemistry.

Fluxional Boron Clusters: From Theory to Reality.

Thomas Heine, Gabriel Merino, Jorge Barroso, 2019, Accounts of chemical research.

Polyoxometalates Made of Gold: The Polyoxoaurate [Au4IIIAs4VO20] 8‐.

Thomas Heine, Louis Nadjo, Ulrich Kortz, 2010 .

Clay Mineral Nanotubes: Stability, Structure and Properties

Hélio A. Duarte, Thomas Heine, T. Heine, 2012 .

Artificial relativistic molecules

Han Woong Yeom, Thomas Heine, Jae Whan Park, 2020, Nature Communications.

Unravelling phenomenon of internal rotation in B13+ through chemical bonding analysis.

Thomas Heine, Gabriel Merino, Gerardo Martínez-Guajardo, 2011, Chemical communications.

Computational chemistry workbook : learning through examples

Dennis R. Salahub, Thomas Heine, Achim Gelessus, 2009 .

Robust two-dimensional topological insulators in methyl-functionalized bismuth, antimony, and lead bilayer films.

Thomas Frauenheim, Thomas Heine, Ying Dai, 2015, Nano letters.

B18(2-): a quasi-planar bowl member of the Wankel motor family.

Pratim K Chattaraj, Thomas Heine, Gabriel Merino, 2014, Chemical communications.

Two-dimensional transition metal dichalcogenides with a hexagonal lattice: Room-temperature quantum spin Hall insulators

Thomas Heine, Ying Dai, Liangzhi Kou, 2015, 1512.03346.

Description of electron delocalization via the analysis of molecular fields.

Thomas Heine, Alberto Vela, Gabriel Merino, 2005, Chemical reviews.

Boron–nitrogen analogues of the fullerenes: the isolated-square rule

Patrick W. Fowler, R. Schmidt, Gotthard Seifert, 1996 .

13C NMR pattern of Sc3N@C68. Structural assignment of the first fullerene with adjacent pentagons.

Andreas M Köster, Thomas Heine, J Ulises Reveles, 2005, The journal of physical chemistry. A.