List of works - Gotthard Seifert

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 Tight-Binding Treatment for13C NMR Spectra of Fullerenes

A comparative analysis of symmetric diketopyrrolopyrrole-cored small conjugated molecules with aromatic flanks: From geometry to charge transport

A parallel code for a self-consistent charge density functional based tight binding method: Total energy calculations for extended systems

Ab-initio calculation of exchange interactions in YMnO3

Adsorption of PTCDA on a partially KBr covered Ag(111) substrate

scientific article published on 21 February 2006

Adsorption of nucleotides on the rutile (110) surface

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

scientific article published on 01 September 2005

An efficient way to model complex magnetite: Assessment of SCC-DFTB against DFT

scientific article published on 01 March 2019

An isoreticular family of microporous metal-organic frameworks based on zinc and 2-substituted imidazolate-4-amide-5-imidate: syntheses, structures and properties

scientific article

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

article

Anchoring functional molecules on TiO2 surfaces: A comparison between the carboxylic and the phosphonic acid group

Approximate density-functional calculations of spin densities in large molecular systems and complex solids

scientific article published on 21 September 2001

Aspects of the proton transfer in liquid phosphonic acid

scientific article published on 01 June 2009

Atom by atom: HRTEM insights into inorganic nanotubes and fullerene-like structures

scientific article

Atomic-Scale Structure of Mo6S6Nanowires

scientific article published on 25 October 2008

Atomic-scale characterization of boron diffusion in silicon

scientific article published on 31 July 2001

Atomistic simulations of complex materials: ground-state and excited-state properties

scientific article published on 8 March 2002

Back Cover: High resolution TEM study of WS2 nanotubes (Phys. Status Solidi B 11/2011)

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

C28fullerites—structure, electronic properties and intercalates

scientific article published on 15 May 2006

C36, a hexavalent building block for fullerene compounds and solids

C62: Theoretical Evidence for a Nonclassical Fullerene with a Heptagonal Ring

article

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

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

scientific article published in March 2007

Catalysts on the edge

scientific article published on 01 January 2007

Characteristics of flexibility in metal-organic framework solid solutions of composition [Zn2(BME-bdc)x(DB-bdc)2−xdabco]n: In situ powder X-ray diffraction, in situ NMR spectroscopy, and molecular dynamics simulations

article

Chemical and Electronic Repair Mechanism of Defects in MoS2 Monolayers.

scientific article published on 15 September 2017

Closed‐Loop Defect States in 2D Materials with Honeycomb Lattice Structure: Molybdenum Disulfide

Co dimers on hexagonal carbon rings proposed as subnanometer magnetic storage bits

scientific article published on 26 October 2009

Combined IR absorption and modeling study of nanoporous zeolite imidazolate frameworks (ZIFs) filled with hydrogen

scholarly article in RSC Advances, vol. 2 no. 26, 2012

Conformational Analysis of Aqueous BMP-2 Using Atomistic Molecular Dynamics Simulations

article

Controlled Doping of MS2 (M=W, Mo) Nanotubes and Fullerene-like Nanoparticles

scientific article published on 23 December 2011

Copolymers of Diketopyrrolopyrrole and Benzothiadiazole: Design and Function from Simulations with Experimental Support

scientific article from 2019

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: Electronic and magnetic properties of DUT-8(Ni).

scientific article published on 14 December 2015

Correction: Synthetic 2-D lead tin sulfide nanosheets with tuneable optoelectronic properties from a potentially scalable reaction pathway

Current without external bias and diode effect in shuttling transport of nanoshafts

article

Curvature effects of nitrogen on graphitic sheets: Structures and energetics

Curved TiO2 Nanoparticles in Water: Short (Chemical) and Long (Physical) Range Interfacial Effects.

scientific article published on 9 July 2018

D5hC50Fullerene: A Building Block for Oligomers and Solids?

DFT ×TB − a unified quantum-mechanical hybrid method

DNA-wrapped carbon nanotubes

Density functional based calculations for Fen (n⩽32)

scientific article published in February 2005

Density functional tight binding

scientific article published on 10 February 2014

Density-functional investigation of gold-coated metallic nanowires

scholarly article in Physical Review B, vol. 69 no. 24, June 2004

Density-functional study of Mo4S6 on Au(111)

article

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

scientific article published on 01 October 2005

Designing electrical contacts to MoS2 monolayers: a computational study

scientific article published on 11 April 2012

ELNES study of chemical solution deposited SrO ( SrTiO 3 ) n Ruddlesden–Popper films: Experiment and simulation

scientific article published on 17 September 2009

EXAFS, XANES, and DFT study of the mixed-valence compoundYMn2O5: Site-selective substitution of Fe for Mn

scholarly article in Physical Review B, vol. 82 no. 1, July 2010

Electromechanical switch based on Mo6S6 nanowires

scientific article

Electron knock-on cross section of carbon and boron nitride nanotubes

scholarly article by Alberto Zobelli et al published 5 June 2007 in Physical Review B

Electron microscopy, spectroscopy, and first-principles calculations of Cs2O

Electronic and geometric structures of MoxSy and WxSy (x =1, 2, 4; y =1–12) clusters

Electronic and magnetic properties of DUT-8(Ni).

scientific article published in June 2015

Electronic structure ofGa84cluster compounds

scholarly article in Physical Review B, vol. 70 no. 23, December 2004

Electronic transport properties through thiophenes on switchable domains

scholarly article in Physical Review B, vol. 81 no. 11, March 2010

Energetics of C20and C22Fullerene and Near-Fullerene Carbon Cages

Energetics of Fullerenes with Four-Membered Rings

Energetics of Fullerenes with Octagonal Rings

Energetics of fullerenes with heptagonal rings

scientific article

Engineering carbon chains from mechanically stretched graphene-based materials

scholarly article in Physical Review B, vol. 83 no. 4, January 2011

Experimental and theoretical studies on inorganic magic clusters: M4X6 (M=W, Mo, X=O, S)

scientific article published in October 2004

Extending the scope of ‘in silico experiments’: Theoretical approaches for the investigation of reaction mechanisms, nucleation events and phase transitions

Fibrous red phosphorus

scientific article published in November 2005

Formation, structure, and polymorphism of novel lowest-dimensional AgI nanoaggregates by encapsulation in carbon nanotubes

scientific article published on 01 October 2007

Fullerene-like Mo(W)(1-x)Re(x)S2 nanoparticles

scientific article published on 01 September 2008

Functional thiols as repair and doping agents of defective MoS2 monolayers

scientific article published on 27 April 2018

Gate effects in a hexagonal zinc-imidazolate-4-amide-5-imidate framework with flexible methoxy substituents and CO2 selectivity

scientific article published on 22 July 2013

Graphene nanostructures as tunable storage media for molecular hydrogen

scientific article

Graphene-based technologies for energy applications, challenges and perspectives

article by Etienne Quesnel et al published 6 August 2015 in 2D Materials

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

article

Helicity in ropes of chiral nanotubes: calculations and observation

scientific article published on 04 June 2012

Hexagon Preserving Carbon Nanofoams

High Conductivity in Molecularly p-Doped Diketopyrrolopyrrole-Based Polymer: The Impact of a High Dopant Strength and Good Structural Order

scientific article published on 12 May 2016

High resolution TEM study of WS2 nanotubes

scientific article (publication date: 15 September 2011)

High-pressure in situ 129Xe NMR spectroscopy and computer simulations of breathing transitions in the metal-organic framework Ni2(2,6-ndc)2(dabco) (DUT-8(Ni)).

scientific article published on 16 May 2011

Hollow V(2)O(5) nanoparticles (fullerene-like analogues) prepared by laser ablation

scientific article

Hopping-Based Charge Transfer in Diketopyrrolopyrrole-Based Donor–Acceptor Polymers: A Theoretical Study

Hydrogen Sieving and Storage in Fullerene Intercalated Graphite

scientific 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

Hydrogen storage in high surface area graphene scaffolds

scientific article published on 03 September 2015

Hydrogen storage in zeolite imidazolate frameworks. A multiscale theoretical investigation

Immobilizing Molecular Metal Dithiolene-Diamine Complexes on 2D Metal-Organic Frameworks for Electrocatalytic H2 Production.

scientific article published on 22 November 2016

Imogolite nanotubes: stability, electronic, and mechanical properties.

scientific article

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

Influence of Electric Fields on the Electron Transport in Donor–Acceptor Polymers

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

scientific article published on 7 December 2011

Inorganic nanotubes and fullerenes

Is MoS₂ a robust material for 2D electronics?

scientific article published on 14 October 2014

Isomers of C70Dimer

Li doped Mo6S6 nanowires: elastic and electronic properties

Line Defects in Molybdenum Disulfide Layers

Localization of edge states at triangular defects in periodic Mo S 2 monolayers

Luminescent Emission of Excited Rydberg Excitons from Monolayer WSe2

scientific article published on 25 March 2019

Magnetism and the potential energy hypersurfaces of Fe53 to Fe57

scientific article published in March 2006

Mass spectrometric and theoretical investigations into the formation of argon molecular ions in plasma mass spectrometry

MoS2 Hybrid Nanostructures: From Octahedral to Quasi-Spherical Shells within Individual Nanoparticles

scientific article published on 14 January 2011

Modelling ferroic functional elements

article published in 2007

Modelling the 13C NMR chemical shifts of C84 fullerenes

Molecular Doping of a High Mobility Diketopyrrolopyrrole–Dithienylthieno[3,2-b]thiophene Donor–Acceptor Copolymer with F6TCNNQ

article

Molecular Dynamics

article

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

article

Molecular dynamics simulations of BMP-2 adsorption on a hydrophobic surface. Molekulardynamische Simulation des BMP-2-Adsorption auf einer hydrophoben Oberfläche

article

Molybdenum Carbide-Embedded Nitrogen-Doped Porous Carbon Nanosheets as Electrocatalysts for Water Splitting in Alkaline Media

scientific article published on 14 March 2017

MonS2n+x clusters—magic numbers and platelets

Motif reconstruction in clusters and layers: benchmarks for the Kawska-Zahn approach to model crystal formation

scientific article published on 01 March 2010

Multilayered intercalation of 1-octanol into Brodie graphite oxide.

scientific article published on 16 May 2017

Nanocluster magic

scientific article published on 01 February 2004

Nanolubrication: How Do MoS2-Based Nanostructures Lubricate?

Nanomechanical energy storage in twisted nanotube ropes

scientific article published on 20 December 2012

Nanoplatelets made from MoS2 and WS2

Nanoseashells and Nanooctahedra of MoS2: Routes to Inorganic Fullerenes

Nanosized allotropes of molybdenum disulfide

Nanotube Electromechanics beyond Carbon: The Case of WS2.

scientific article published on 26 October 2015

Nanotube bundles from calcium disilicide: A density functional theory study

scholarly article in Physical Review B, vol. 68 no. 7, August 2003

Nanotube composites: novel SiO2 coated carbon nanotubes

scientific article published on 01 January 2002

New Insights into the Mechanism of Enzymatic Chlorination of Tryptophan

scientific article

New Route for Stabilization of 1T-WS2 and MoS2 Phases

Nonadiabatic dynamics within time-dependent density functional tight binding method

scientific article published in November 2009

Novel NbS2 metallic nanotubes

scientific article published in August 2000

Observation of a Burstein–Moss Shift in Rhenium-Doped MoS2 Nanoparticles ⬇️

scientific article published on March 19, 2013

On the electronic structure of WS2 nanotubes

scientific article published in April 2000

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

One- and Two-Dimensional Inorganic Crystals inside Inorganic Nanotubes

One-dimensional (Mo3S3)n clusters: Building blocks of clusters materials and ideal nanowires for molecular electronics

Optical Properties of Triangular Molybdenum Disulfide Nanoflakes

scientific article published on 13 October 2014

Optics, mechanics, and energetics of two-dimensional MoS2 nanostructures from a theoretical perspective

scientific article published on 09 December 2014

Optimizing electronic structure and quantum transport at the graphene-Si(111) interface: an ab initio density-functional study

scientific article published on 26 April 2013

Packings of Carbon Nanotubes – New Materials for Hydrogen Storage ⬇️

scientific article published on January 21, 2011

Pentagon adjacency as a determinant of fullerene stability

Pentagonal rings and nitrogen excess in fullerene-based BN cages and nanotube caps

Performance of DFT for29Si NMR Chemical Shifts of Silanes

Physisorption of N2 on graphene platelets: An Ab initio study

Planar Tetracoordinate Carbons in Cyclic Hydrocarbons

article

Polymorphism in ferroic functional elements

Polymorphs of lithium-boron imidazolates: energy landscape and hydrogen storage properties ⬇️

scientific article published on 02 December 2010

Porous graphite oxide pillared with tetrapod-shaped molecules

scholarly article in Carbon, vol. 120, August 2017

Publisher's Note: X-ray investigation, high-resolution electron holography, and density functional calculations of single-crystallineBaTiO3[Phys. Rev. B74, 134116 (2006)]

scholarly article in Physical Review B, vol. 74 no. 17, November 2006

Quantifying charge transfer energies at donor-acceptor interfaces in small-molecule solar cells with constrained DFTB and spectroscopic methods

scientific article published on 18 October 2013

Screening for high-spin metal organic frameworks (MOFs): density functional theory study on DUT-8(M1,M2) (with Mi = V,…,Cu)

scientific article published on 01 March 2016

Self-assembly of Mo 6S 8 clusters on the Au(111) surface

scholarly article in European Physical Journal D, vol. 45 no. 3, May 2007

Semi-flexible star-shaped molecules: conformational analysis of nano-segregated mesogens forming columnar liquid-crystal phases

Simulation of Inorganic Nanotubes

SrTiO3(001)∣LaAlO3(001) multilayers: A density-functional investigation

article published in 2006

Strain-induced pseudomagnetic fields in twisted graphene nanoribbons

scientific article

Structural and Electronic Properties of Bulk Gibbsite and Gibbsite Surfaces

Structural and electronic properties ofMo6S8clusters deposited on a Au(111) surface investigated with density functional theory

scholarly article in Physical Review B, vol. 75 no. 24, June 2007

Structural and energetic parallels between hydrogenated and fluorinated fullerenes: C36X6

Structure and Stability of Molybdenum Sulfide Fullerenes

scientific article published on 01 January 2007

Structure and stability of molybdenum sulfide fullerenes.

scientific article

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

Structures, Energetics and Electronic Properties of Complex III—V Semiconductor Systems

Struktur und Stabilität von Molybdänsulfid-Fullerenen

Synthesis of Copious Amounts of SnS2 and SnS2/SnS Nanotubes with Ordered Superstructures ⬇️

scientific article published on October 28, 2011

Synthesis of Core-Shell Inorganic Nanotubes

scientific article (publication date: 30 June 2010)

Synthesis of NiCl2 nanotubes and fullerene-like structures by laser ablation: theoretical considerations and comparison with MoS2 nanotubes

article published in 2003

Synthetic 2-D lead tin sulfide nanosheets with tuneable optoelectronic properties from a potentially scalable reaction pathway

scientific article published on 31 October 2018

Tetrahedral Amorphous Carbon Coatings for Friction Reduction of the Valve Train in Internal Combustion Engines

The Induced Magnetic Field in Cyclic Molecules

article

The Magnetic Shielding Function of Molecules and Pi-Electron Delocalization

The origin of the measured chemical shift of 129Xe in UiO-66 and UiO-67 revealed by DFT investigations

scientific article published on 31 March 2017

The role of homophase and heterophase interfaces on transport properties in structured materials

The structure and stability of Si60 and Ge60 cages: a computational study

scientific article published in June 2003

The virtues of magnetism

scientific article published in December 2013

Theoretical and experimental investigations of Xe NMR chemical shift isotherms in metal-organic frameworks

scientific article published on 01 October 2018

Theoretical investigation of the electronic structure and quantum transport in the graphene-C(111) diamond surface system

scientific article published on 04 October 2013

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

Theoretical study on the CH⋯NC hydrogen bond interaction in thiophene-based molecules

Theoretical tools for transport in molecular nanostructures

scientific article published in March 2002

Tin(II) Sulfide (SnS) Nanosheets by Liquid-Phase Exfoliation of Herzenbergite: IV-VI Main Group Two-Dimensional Atomic Crystals

scientific article

Titanium oxide fullerenes: electronic structure and basic trends in their stability

scientific article published on 01 November 2007

Torsional stick-slip behavior in WS2 nanotubes

scientific article published on 05 November 2008

Toward Activity Origin of Electrocatalytic Hydrogen Evolution Reaction on Carbon-Rich Crystalline Coordination Polymers

scientific article

Toward atomic-scale bright-field electron tomography for the study of fullerene-like nanostructures

scientific article

Towards an optimal contact metal for CNTFETs

scientific article

Transition metal sulfide clusters below the cluster-platelet transition: Theory and experiment

article by Sibylle Gemming et al published May 2010 in Physica Status Solidi B

Transport and noise in organic field-effect devices

scholarly article in Physical Review B, vol. 79 no. 8, February 2009

Treatment of Collinear and Noncollinear Electron Spin within an Approximate Density Functional Based Method†

scientific article published in July 2007

Tribological Aspects of Carbon-Based Nanocoatings – Theory and Simulation

scientific article published in 2011

Tubular structures from the LnS–TaS2 (Ln = La, Ce, Nd, Ho, Er) and LaSe–TaSe2 misfit layered compounds

Tubular structures of GaS

scientific article published on 13 May 2004

Tuning quantum electron and phonon transport in two-dimensional materials by strain engineering: a Green's function based study

scientific article published on 16 December 2016

Two-dimensional and tubular structures of misfit compounds: Structural and electronic properties

scientific article

Unconventional deformation potential and half-metallicity in zigzag nanoribbons of 2D-Xenes

scientific article published on 25 March 2020

Unique structural and transport properties of molybdenum chalcohalide nanowires

scientific article published on 24 August 2007

Vacancy migration in hexagonal boron nitride

scholarly article in Physical Review B, vol. 75 no. 9, March 2007

Wafer-sized multifunctional polyimine-based two-dimensional conjugated polymers with high mechanical stiffness

scientific article

Water Multilayers on TiO2 (101) Anatase Surface: Assessment of a DFTB-Based Method

scientific article

Wear, Plasticity, and Rehybridization in Tetrahedral Amorphous Carbon

article by Tim Kunze et al published 31 October 2013 in Tribology Letters

X-ray investigation, high-resolution electron holography, and density functional calculations of single-crystallineBaTiO3

scholarly article in Physical Review B, vol. 74 no. 13, October 2006

List of works by Gotthard Seifert

13C NMR Patterns of Odd-Numbered C119Fullerenes

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

A Tight-Binding Treatment for13C NMR Spectra of Fullerenes

A comparative analysis of symmetric diketopyrrolopyrrole-cored small conjugated molecules with aromatic flanks: From geometry to charge transport

A parallel code for a self-consistent charge density functional based tight binding method: Total energy calculations for extended systems

Ab-initio calculation of exchange interactions in YMnO3

Adsorption of PTCDA on a partially KBr covered Ag(111) substrate

Adsorption of nucleotides on the rutile (110) surface

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

An efficient way to model complex magnetite: Assessment of SCC-DFTB against DFT

An isoreticular family of microporous metal-organic frameworks based on zinc and 2-substituted imidazolate-4-amide-5-imidate: syntheses, structures and properties

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

Anchoring functional molecules on TiO2 surfaces: A comparison between the carboxylic and the phosphonic acid group

Approximate density-functional calculations of spin densities in large molecular systems and complex solids

Aspects of the proton transfer in liquid phosphonic acid

Atom by atom: HRTEM insights into inorganic nanotubes and fullerene-like structures

Atomic-Scale Structure of Mo6S6Nanowires

Atomic-scale characterization of boron diffusion in silicon

Atomistic simulations of complex materials: ground-state and excited-state properties

Back Cover: High resolution TEM study of WS2 nanotubes (Phys. Status Solidi B 11/2011)

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

C28fullerites—structure, electronic properties and intercalates

C36, a hexavalent building block for fullerene compounds and solids

C62: Theoretical Evidence for a Nonclassical Fullerene with a Heptagonal Ring

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

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

Catalysts on the edge

Characteristics of flexibility in metal-organic framework solid solutions of composition [Zn2(BME-bdc)x(DB-bdc)2−xdabco]n: In situ powder X-ray diffraction, in situ NMR spectroscopy, and molecular dynamics simulations

Chemical and Electronic Repair Mechanism of Defects in MoS2 Monolayers.

Closed‐Loop Defect States in 2D Materials with Honeycomb Lattice Structure: Molybdenum Disulfide

Co dimers on hexagonal carbon rings proposed as subnanometer magnetic storage bits

Combined IR absorption and modeling study of nanoporous zeolite imidazolate frameworks (ZIFs) filled with hydrogen

Conformational Analysis of Aqueous BMP-2 Using Atomistic Molecular Dynamics Simulations

Controlled Doping of MS2 (M=W, Mo) Nanotubes and Fullerene-like Nanoparticles

Copolymers of Diketopyrrolopyrrole and Benzothiadiazole: Design and Function from Simulations with Experimental Support

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

Correction: Electronic and magnetic properties of DUT-8(Ni).

Correction: Synthetic 2-D lead tin sulfide nanosheets with tuneable optoelectronic properties from a potentially scalable reaction pathway

Current without external bias and diode effect in shuttling transport of nanoshafts

Curvature effects of nitrogen on graphitic sheets: Structures and energetics

Curved TiO2 Nanoparticles in Water: Short (Chemical) and Long (Physical) Range Interfacial Effects.

D5hC50Fullerene: A Building Block for Oligomers and Solids?

DFT ×TB − a unified quantum-mechanical hybrid method

DNA-wrapped carbon nanotubes

Density functional based calculations for Fen (n⩽32)

Density functional tight binding

Density-functional investigation of gold-coated metallic nanowires

Density-functional study of Mo4S6 on Au(111)

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

Designing electrical contacts to MoS2 monolayers: a computational study

ELNES study of chemical solution deposited SrO ( SrTiO 3 ) n Ruddlesden–Popper films: Experiment and simulation

EXAFS, XANES, and DFT study of the mixed-valence compoundYMn2O5: Site-selective substitution of Fe for Mn

Electromechanical switch based on Mo6S6 nanowires

Electron knock-on cross section of carbon and boron nitride nanotubes

Electron microscopy, spectroscopy, and first-principles calculations of Cs2O

Electronic and geometric structures of MoxSy and WxSy (x =1, 2, 4; y =1–12) clusters

Electronic and magnetic properties of DUT-8(Ni).

Electronic structure ofGa84cluster compounds

Electronic transport properties through thiophenes on switchable domains

Energetics of C20and C22Fullerene and Near-Fullerene Carbon Cages

Energetics of Fullerenes with Four-Membered Rings

Energetics of Fullerenes with Octagonal Rings

Energetics of fullerenes with heptagonal rings

Engineering carbon chains from mechanically stretched graphene-based materials

Experimental and theoretical studies on inorganic magic clusters: M4X6 (M=W, Mo, X=O, S)

Extending the scope of ‘in silico experiments’: Theoretical approaches for the investigation of reaction mechanisms, nucleation events and phase transitions

Fibrous red phosphorus

Formation, structure, and polymorphism of novel lowest-dimensional AgI nanoaggregates by encapsulation in carbon nanotubes

Fullerene-like Mo(W)(1-x)Re(x)S2 nanoparticles

Functional thiols as repair and doping agents of defective MoS2 monolayers

Gate effects in a hexagonal zinc-imidazolate-4-amide-5-imidate framework with flexible methoxy substituents and CO2 selectivity

Graphene nanostructures as tunable storage media for molecular hydrogen

Graphene-based technologies for energy applications, challenges and perspectives

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

Helicity in ropes of chiral nanotubes: calculations and observation

Hexagon Preserving Carbon Nanofoams

High Conductivity in Molecularly p-Doped Diketopyrrolopyrrole-Based Polymer: The Impact of a High Dopant Strength and Good Structural Order

High resolution TEM study of WS2 nanotubes

High-pressure in situ 129Xe NMR spectroscopy and computer simulations of breathing transitions in the metal-organic framework Ni2(2,6-ndc)2(dabco) (DUT-8(Ni)).