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List of works by Thomas Heine

13C NMR Pattern of Sc3N@C68. Structural Assignment of the First Fullerene with Adjacent Pentagons

scientific article published on 01 August 2005

13C NMR Patterns of Odd-Numbered C119Fullerenes

article published in 2000

13C NMR fingerprint characterizes long time-scale structure of Sc3N@C80 endohedral fullerene

A Noble-Metalate Bowl: The Polyoxo-6-vanado(V)-7-palladate(II) [Pd7V6O24(OH)2]6−

scientific article published on 01 October 2010

A Single-Material Logical Junction Based on 2D Crystal PdS2.

scientific article published on 3 December 2015

A Tight-Binding Treatment for13C NMR Spectra of Fullerenes

A kinetic study on the reduction of CO2 by frustrated Lewis pairs: from understanding to rational design

scientific article

A semiconducting layered metal-organic framework magnet

scientific article published on 22 July 2019

Ab Initio Study of the Adsorption of Small Molecules on Metal–Organic Frameworks with Oxo-centered Trimetallic Building Units: The Role of the Undercoordinated Metal Ion

article

Adiabatic Corrections to Density Functional Theory Energies and Wave Functions†

scientific article published on 07 June 2008

An Efficienta PosterioriTreatment for Dispersion Interaction in Density-Functional-Based Tight Binding

scientific article published on 01 September 2005

An atlas of two-dimensional materials

scientific article published on September 2014

Analysis of Aromatic Delocalization: Individual Molecular Orbital Contributions to Nucleus-Independent Chemical Shifts

article

Analytical approach to phonon calculations in the SCC-DFTB framework

scientific article published on 01 October 2020

Antiaromaticity in Bare Deltahedral Silicon Clusters Satisfying Wade's and Hirsch's Rules: An Apparent Correlation of Antiaromaticity with High Symmetry

scientific article published on 01 January 2004

Are intramolecular frustrated Lewis pairs also intramolecular catalysts? A theoretical study on H2 activation

scientific article published on 01 April 2015

Aromaticity of four-membered-ring 6pi-electron systems: N2S2 and Li2C4H4.

scientific article published in March 2004

B19−: An Aromatic Wankel Motor

scientific article published on 01 August 2010

Borazine: to be or not to be aromatic

Boron Rings Enclosing Planar Hypercoordinate Group 14 Elements

scientific article published on 06 November 2007

C28fullerites—structure, electronic properties and intercalates

scientific article published on 15 May 2006

C36, a hexavalent building block for fullerene compounds and solids

CAl4Be and CAl3Be2−: global minima with a planar pentacoordinate carbon atom

scientific article published on 20 October 2010

CO2 reduction at low overpotential on Cu electrodes in the presence of impurities at the subsurface

Calculation of29Si Chemical Shifts Using a Density-Functional Based Tight-Binding Scheme

Capture of heavy hydrogen isotopes in a metal-organic framework with active Cu(I) sites.

scientific article published on 06 March 2017

Car-Parrinello treatment for an approximate density-functional theory method

scientific article published in March 2007

Cavitation energies can outperform dispersion interactions

article

Chemical sensing in two dimensional porous covalent organic nanosheets

scientific article published on 29 April 2015

Chiral Dodecanuclear Palladium(II) Thio Cluster: Synthesis, Structure, and Formation Mechanism Explored by ESI-MS and DFT Calculations

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

article

Conformational isomerism controls collective flexibility in metal–organic framework DUT-8(Ni)

scientific article published on 01 January 2019

Control of biaxial strain in single-layer molybdenite using local thermal expansion of the substrate

Controlling embedment and surface chemistry of nanoclusters in metal–organic frameworks

scientific article published on 21 March 2016

Correction for dispersion and Coulombic interactions in molecular clusters with density functional derived methods: application to polycyclic aromatic hydrocarbon clusters.

scientific article published in June 2009

Correction to Efficient Calculation of Electronic Absorption Spectra by Means of Intensity-Selected Time-Dependent Density Functional Tight Binding

scientific article

Correction to Photochemical Creation of Covalent Organic 2D Monolayer Objects in Defined Shapes via a Lithographic 2D Polymerization

scientific article published on 04 October 2019

Covalent Co-O-V and Sb-N Bonds Enable Polyoxovanadate Charge Control.

scientific article published on 25 May 2017

D5hC50Fullerene: A Building Block for Oligomers and Solids?

DFT ×TB − a unified quantum-mechanical hybrid method

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

scientific article published on 23 October 2015

DFTB Parameters for the Periodic Table: Part III, Spin-Orbit Coupling

scientific article published on 23 June 2022

Decoding the Morphological Diversity in Two Dimensional Crystalline Porous Polymers by Core Planarity Modulation.

scientific article published on 8 March 2016

Defect Healing and Charge Transfer-Mediated Valley Polarization in MoS2/MoSe2/MoS2 Trilayer van der Waals Heterostructures.

scientific article published on 12 June 2017

Density Functional Theory and Beyond for Band-Gap Screening: Performance for Transition-Metal Oxides and Dichalcogenides

scientific article published on 10 June 2013

Density-functional-based molecular-dynamics simulations of molten salts

scientific article published on 01 October 2005

Description of Electron Delocalization via the Analysis of Molecular Fields

article

Detailed atomistic investigation of Fe-doped rutile phases.

scientific article published on 22 May 2015

Direct and cluster-assisted dehydrogenation of methane by Nb+ and Ta+: a theoretical investigation

scientific article published on 01 June 2017

Dissolving uptake-hindering surface defects in metal–organic frameworks

scientific article published on 10 October 2018

Do All-Metal Antiaromatic Clusters Exist?

scientific article published in 2003

Dynamical behavior of Borospherene: A Nanobubble.

scientific article

Dynamical behavior of boron clusters

scientific article published on 3 October 2016

Dynamics of carbon clusters: chemical equilibration of rings and bi-cyclic rings

Dynamics of the OH stretching mode in crystalline Ba(ClO4)2·3H2O.

scientific article published in February 2018

Effect of compression on the electronic, optical and transport properties of MoS2/graphene-based junctions

Electron transport in MoWSeS monolayers in the presence of an external electric field ⬇️

scientific article published on 29 April 2014

Electronic properties of transition-metal dichalcogenides

Electronic structure and oxygen reduction on tunable [Ti(IV)Pc] 2+ and Ti(II)Pc titanyl-phthalocyanines: A quantum chemical prediction

Energetics of fullerenes with heptagonal rings

scientific article

Engineering crystalline quasi-two-dimensional polyaniline thin film with enhanced electrical and chemiresistive sensing performances

scientific article published on 23 September 2019

Evaluation of the adsorption free energy of light guest molecules in nanoporous host structures

scientific article published on 5 March 2007

Evidence for Fe2+ in Wurtzite Coordination: Iron Doping Stabilizes ZnO Nanoparticles

article

Explicit treatment of hydrogen bonds in the universal force field: Validation and application for metal-organic frameworks, hydrates, and host-guest complexes

scientific article published in October 2017

Extension of the Universal Force Field for Metal-Organic Frameworks.

scientific article

Fe-Doped ZnO Nanoparticles: The Oxidation Number and Local Charge on Iron, Studied by57Fe Mößbauer Spectroscopy and DFT Calculations

article

Fluxional Boron Clusters: From Theory to Reality

scientific article published on 05 September 2019

Fragment-Based Restricted Active Space Configuration Interaction with Second-Order Corrections Embedded in Periodic Hartree-Fock Wave Function

scientific article published on 19 October 2020

GeP3: A Small Indirect Band Gap 2D Crystal with High Carrier Mobility and Strong Interlayer Quantum Confinement.

scientific article published on 26 January 2017

Grand-canonical quantized liquid density-functional theory in a Car-Parrinello implementation

scientific article published in July 2013

Graphene nanostructures as tunable storage media for molecular hydrogen

scientific article

Group 10-group 14 metal complexes [E-TM](IV): the role of the group 14 site as an L, X and Z-type ligand

scientific article

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

scientific article published on 8 September 2015

H2Adsorption in Metal-Organic Frameworks: Dispersion or Electrostatic Interactions?

article

Hexagon Preserving Carbon Nanofoams

High-Mobility Semiconducting Two-Dimensional Conjugated Covalent Organic Frameworks with <i>p</i>-Type Doping

scientific article published on 17 December 2020

High-Performance 2D p-Type Transistors Based on GaSe Layers: An Ab Initio Study

article

Highly Emissive Covalent Organic Frameworks

scientific article

Highly Sensitive Electromechanical Piezoresistive Pressure Sensors Based on Large-Area Layered PtSe2 Films.

scientific article

Hydrogen Sieving and Storage in Fullerene Intercalated Graphite

scientific article

Hydrogen isotope separation in metal-organic frameworks: Kinetic or chemical affinity quantum-sieving?

article

Hydrogen storage by physisorption on nanostructured graphite plateletsElectronic supplementary information (ESI) available: Fig. 1S: Potential energy surface of H2 parallel to benzene at the MP2 level. See http://www.rsc.org/suppdata/cp/b3/b316209e/

article published in 2004

Identification of Prime Factors to Maximize the Photocatalytic Hydrogen Evolution of Covalent Organic Frameworks

scientific article published on 30 April 2020

Imogolite nanotubes: stability, electronic, and mechanical properties.

scientific article

Induced magnetic fields in aromatic [n]-annulenes—interpretation of NICS tensor components

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

scientific article

Influence of quantum effects on the physisorption of molecular hydrogen in model carbon foams

scientific article published on 7 December 2011

Ionic Covalent Organic Frameworks: Design of a Charged Interface Aligned on 1D Channel Walls and Its Unusual Electrostatic Functions.

scientific article published on 29 March 2017

Isomers of C70Dimer

Linear Chains of Magnetic Ions Stacked with Variable Distance: Ferromagnetic Ordering with a Curie Temperature above 20 K.

scientific article published on 7 September 2016

Making 2D topological polymers a reality

scientific article published on 18 May 2020

Mechanochemical Synthesis of Chemically Stable Isoreticular Covalent Organic Frameworks

article

Metallophilic Contacts in 2-C6F4PPh2 Bridged Heterobinuclear Complexes: A Crystallographic and Computational Study

scientific article published on 29 June 2015

Molecular Dynamics

article

Molecular Dynamics Study of the Mechanical and Electronic Properties of Carbon Nanotubes

article

Molecular Level Control of the Capacitance of Two-Dimensional Covalent Organic Frameworks: Role of Hydrogen Bonding in Energy Storage Materials

article

Multiple-component covalent organic frameworks

scientific article published on 27 July 2016

Nanolubrication: How Do MoS2-Based Nanostructures Lubricate?

Near-atomic-scale observation of grain boundaries in a layer-stacked two-dimensional polymer

scientific article published on 14 August 2020

Ni on the CeO2(110) and (100) surfaces: adsorption vs. substitution effects on the electronic and geometric structures and oxygen vacancies

scientific article published on 01 April 2016

Nuclear quantum effects on adsorption of H 2 and isotopologues on metal ions

On the gas-phase dimerization of negatively charged closo-dodecaborates: a theoretical study

scientific article published on 15 May 2013

On the mechanical behavior of WS2 nanotubes under axial tension and compression

scientific article

On the nature of the interaction between H2 and metal-organic frameworks

article

On-water surface synthesis of crystalline, few-layer two-dimensional polymers assisted by surfactant monolayers

scientific article published on 23 September 2019

Pentagon adjacency as a determinant of fullerene stability

Performance of DFT for29Si NMR Chemical Shifts of Silanes

Photocarrier generation from interlayer charge-transfer transitions in WS2-graphene heterostructures

scientific article published on 2 February 2018

Photochemical Creation of Covalent Organic 2D Monolayer Objects in Defined Shapes via a Lithographic 2D Polymerization

scientific article published on 24 October 2018

Photoinduced Charge-Carrier Generation in Epitaxial MOF Thin Films: High Efficiency as a Result of an Indirect Electronic Band Gap?

scientific article published on 8 May 2015

Physisorption of N2 on graphene platelets: An Ab initio study

Planar Tetracoordinate Carbons in Cyclic Hydrocarbons

article

Platinum-Containing Polyoxometalates:syn-andanti-[PtII2(α-PW11O39)2]10−and Formation of the Metal-Metal-Bonded di-PtIIIDerivatives

scientific article published on 03 March 2016

Poly(perfluoroalkylation) of Metallic Nitride Fullerenes Reveals Addition-Pattern Guidelines: Synthesis and Characterization of a Family of Sc3N@C80(CF3)n(n= 2−16) and Their Radical Anions

article

Polyoxometalates Made of Gold: The Polyoxoaurate [AuIII4AsV4O20]8−

scientific article published on 01 March 2010

Polyoxomolybdodiphosphonates: Examples Incorporating Ethylidenepyridines

scientific article published on 17 October 2011

Post-anti-van't Hoff-Le Bel motif in atomically thin germanium-copper alloy film

scientific article published on 15 June 2015

Precise and reversible band gap tuning in single-layer MoSe2 by uniaxial strain

scientific article published on 20 January 2016

Prediction of topological phase transition in X2-SiGe monolayers.

scientific article

Proposed two-dimensional topological insulator in SiTe

scholarly article in Physical Review B, vol. 94 no. 20, November 2016

Proton Magnetic Shielding Tensors in Benzene—From the Individual Molecule to the Crystal

scholarly article by Thomas Heine et al published 6 November 2006 in Angewandte Chemie International Edition

PtTe Monolayer: Two-dimensional Electrocatalyst with High Basal Plane Activity towards Oxygen Reduction Reaction

scholarly article by Yu Wang et al published 1 October 2018 in Journal of the American Chemical Society

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

scientific article published on 25 August 2015

Raman spectroscopy studies of the terahertz vibrational modes of a DUT-8 (Ni) metal-organic framework.

scientific article published on 28 November 2017

Recent advances in planar tetracoordinate carbon chemistry

scientific article published on 01 January 2007

Revealing unusual chemical bonding in planar hyper-coordinate Ni2Ge and quasi-planar Ni2Si two-dimensional crystals

scientific article published on 17 September 2015

Robust Two-Dimensional Topological Insulators in Methyl-Functionalized Bismuth, Antimony, and Lead Bilayer Films

scholarly article by Yandong Ma et al published 7 January 2015 in Nano Letters

Room temperature quantum spin Hall states in two-dimensional crystals composed of pentagonal rings and their quantum wells

scientific article published in April 2016

Rotational Isomerism, Electronic Structures, and Basicity Properties of "Fully-Reduced" V14-type Heteropolyoxovanadates

scientific article

Self-assembly of endohedral metallofullerenes: a decisive role of cooling gas and metal-carbon bonding

scientific article (publication date: 14 February 2016)

Shielding Nanowires and Nanotubes with Imogolite: A Route to Nanocables

scientific article published on 03 August 2009

Single-Layer Tl2O: A Metal-Shrouded 2D Semiconductor with High Electronic Mobility

scientific article published on 18 August 2017

Solid state organic amine detection in a photochromic porous metal organic framework.

scientific article

Solution-Processed Formation of DNA-Origami-Supported Polyoxometalate Multi-Level Switches with Countercation-Controlled Conductance Tunability

scientific article published in 2023

Spontaneous Ripple Formation in MoS2Monolayers: Electronic Structure and Transport Effects

scientific article published on 01 July 2013

Stability and electronic properties of 3D covalent organic frameworks ⬇️

scientific article published on December 5, 2012

Stacking dependence of carrier transport properties in multilayered black phosphorous.

scientific article published on 25 January 2016

Stacking in bulk and bilayer hexagonal boron nitride.

scientific article published on 17 July 2013

Stannylene or Metallastanna(IV)ocane: A Matter of Formalism

scientific article published on 14 April 2011

Stone-Wales Defects Cause High Proton Permeability and Isotope Selectivity of Single-Layer Graphene

scientific article published on 02 August 2020

Structural and Electronic Properties of Bulk Gibbsite and Gibbsite Surfaces

Structural and energetic parallels between hydrogenated and fluorinated fullerenes: C36X6

Structure and Dynamics of β-Cyclodextrin in Aqueous Solution at the Density-Functional Tight Binding Level†

article

Structure and Electron Delocalization in Al42-and Al44-†

scientific article published on 01 May 2007

Structure and Fluxionality of B13+ Probed by Infrared Photodissociation Spectroscopy.

scientific article published on 5 December 2016

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

scholarly article in RSC Advances, vol. 6 no. 32, 2016

Structure, stability and electronic properties of composite Mo1–xNbxS2 nanotubes

Study of angiotensin-(1-7) vasoactive peptide and its beta-cyclodextrin inclusion complexes: complete sequence-specific NMR assignments and structural studies

scientific article

Tandem intercalation strategy for single-layer nanosheets as an effective alternative to conventional exfoliation processes

scientific article published on 9 January 2015

Temperature-Mediated Magnetism in Fe-Doped ZnO Semiconductors

The Change of Aromaticity along a Diels−Alder Reaction Path

scientific article published on 01 April 2003

The Induced Magnetic Field in Cyclic Molecules

article

The Magnetic Shielding Function of Molecules and Pi-Electron Delocalization

The Structure of Layered Covalent‐Organic Frameworks ⬇️

scientific article published on January 21, 2011

The effects of halogen elements on the opening of an icosahedral B12 framework

scientific article published in October 2017

The electronic structure calculations of two-dimensional transition-metal dichalcogenides in the presence of external electric and magnetic fields

scientific article published on 22 December 2014

The importance of dynamics studies on the design of sandwich structures: a CrB24 case

scientific article published on 23 June 2016

The polyoxo-22-palladate(ii), [Na2PdII22O12(AsVO4)15(AsVO3OH)]25−

article published in 2016

The proton nuclear magnetic shielding tensors in biphenyl: experiment and theory

scientific article published on 19 April 2005

The structural and electronic richness of buckled honeycomb AsP bilayers

scientific article published on 30 June 2022

Theoretical Analysis of the Smallest Carbon Cluster Containing a Planar Tetracoordinate Carbon

article

Theoretical analysis of hydrogen spillover mechanism on carbon nanotubes

scientific article

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

scientific article published in February 2004

Theoretical study of the propagation barrier of ethylene polymerization with TiR2 (R=OCH3 or CN): The importance of the β-agostic interactions

Tight-binding approximations to time-dependent density functional theory - A fast approach for the calculation of electronically excited states ⬇️

scientific article

Topological two-dimensional polymers

scientific article published on 01 April 2020

Transport of hydrogen isotopes through interlayer spacing in van der Waals crystals

scientific article published on 19 March 2018

Tunable coordinative defects in UHM-3 surface-mounted MOFs for gas adsorption and separation: A combined experimental and theoretical study

Tuning the electronic structure of graphene through alkali metal and halogen atom intercalation

Two Dimensional Materials Beyond MoS2: Noble-Transition-Metal Dichalcogenides

scientific article published on 19 February 2014

Two-Dimensional Cu2Si Monolayer with Planar Hexacoordinate Copper and Silicon Bonding

scientific article published on 13 February 2015

Two-Dimensional Haeckelite NbS2 : A Diamagnetic High-Mobility Semiconductor with Nb4+ Ions.

scientific article published in June 2017

Two-Dimensional Kagome Lattices Made of Hetero Triangulenes Are Dirac Semimetals or Single-Band Semiconductors

scientific article published on 11 December 2018

Two-Dimensional Noble-Metal Chalcogenides and Phosphochalcogenides

scientific article published on 17 February 2020

Two-Dimensional Topological Insulators: Progress and Prospects

scientific article published on 10 April 2017

Two-dimensional inversion-asymmetric topological insulators in functionalized III-Bi bilayers

scholarly article in Physical Review B, vol. 91 no. 23, June 2015

Two-dimensional sp2 carbon-conjugated covalent organic frameworks

scientific article

Two-dimensional topological insulators in group-11 chalcogenide compounds:M2Te(M=Cu,Ag)

scholarly article in Physical Review B, vol. 93 no. 23, June 2016

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

scientific article published on 22 January 2016

Ultrathin Layers of PdPX (X=S, Se): Two Dimensional Semiconductors for Photocatalytic Water Splitting.

scientific article published on 8 August 2017

Understanding the Central Location of a Hexagonal Hole in a B36Cluster

article

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

article

Unveiling Electronic Properties in Metal-Phthalocyanine-Based Pyrazine-Linked Conjugated Two-Dimensional Covalent Organic Frameworks

scientific article published on 08 October 2019

Valencies of a small fullerene: structures and energetics of C24H2m

Vibrationally resolved UV/Vis spectroscopy with time-dependent density functional based tight binding ⬇️

scientific article published in November 2016

Visualizing electronic interactions between iron and carbon by X-ray chemical imaging and spectroscopy.

scientific article

Ylenes in the M(II)→Si(IV) (M=Si, Ge, Sn) coordination mode

scientific article published on December 2010

Zn2+ -Ion Sensing by Fluorescent Schiff Base Calix[4]arene Macrocycles.

scientific article published on 13 February 2017

σ and π contributions to the induced magnetic field: Indicators for the mobility of electrons in molecules

article

σ-Antiaromaticity in Cyclobutane, Cubane, and Other Molecules with Saturated Four-Membered Rings†

scientific article published in 2003

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