Gotthard Seifert
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German researcher
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(Suggest an Edit or Addition)Gotthard Seifert's Published Works
Number of citations in a given year to any of this author's works
Total number of citations to an author for the works they published in a given year. This highlights publication of the most important work(s) by the author
Published Works
- Self-consistent-charge density-functional tight-binding method for simulations of complex materials properties (1998) (2826)
- Calculations of molecules, clusters, and solids with a simplified LCAO-DFT-LDA scheme (1996) (559)
- Graphene nanostructures as tunable storage media for molecular hydrogen. (2005) (532)
- Atomistic simulations of complex materials: ground-state and excited-state properties (2002) (449)
- Designing electrical contacts to MoS2 monolayers: a computational study. (2012) (444)
- A Self‐Consistent Charge Density‐Functional Based Tight‐Binding Method for Predictive Materials Simulations in Physics, Chemistry and Biology (2000) (438)
- New Route for Stabilization of 1T-WS2 and MoS2 Phases (2011) (390)
- Induced magnetic fields in aromatic [n]-annulenes—interpretation of NICS tensor components (2004) (340)
- Molybdenum Carbide-Embedded Nitrogen-Doped Porous Carbon Nanosheets as Electrocatalysts for Water Splitting in Alkaline Media. (2017) (307)
- A simple tight-binding approach to Time-Dependent Density-Functional Response-Theory (2001) (264)
- Electron knock-on cross section of carbon and boron nitride nanotubes (2007) (257)
- An Efficient a Posteriori Treatment for Dispersion Interaction in Density-Functional-Based Tight Binding. (2005) (244)
- On the mechanical behavior of WS2 nanotubes under axial tension and compression. (2006) (235)
- Boron-nitrogen analogues of the fullerenes: electronic and structural properties (1997) (234)
- Density functional tight binding (2014) (232)
- The diffusion mechanism of an excess proton in imidazole molecule chains: first results of an ab initio molecular dynamics study (2001) (231)
- Structural, Electronic, and Mechanical Properties of Single-Walled Halloysite Nanotube Models (2010) (228)
- Wafer-sized multifunctional polyimine-based two-dimensional conjugated polymers with high mechanical stiffness (2016) (222)
- The induced magnetic field in cyclic molecules. (2004) (219)
- Tight-binding density functional theory: an approximate Kohn-Sham DFT scheme. (2007) (217)
- Momentum-space indirect interlayer excitons in transition-metal dichalcogenide van der Waals heterostructures (2018) (213)
- A hydrogen storage mechanism in single-walled carbon nanotubes. (2001) (206)
- Tin(II) Sulfide (SnS) Nanosheets by Liquid-Phase Exfoliation of Herzenbergite: IV-VI Main Group Two-Dimensional Atomic Crystals. (2015) (195)
- A Self-Consistent Charge Density-Functional Based Tight-Binding Scheme for Large Biomolecules (2000) (186)
- Immobilizing Molecular Metal Dithiolene-Diamine Complexes on 2D Metal-Organic Frameworks for Electrocatalytic H2 Production. (2017) (165)
- Fibrous red phosphorus. (2005) (164)
- Density‐functional tight binding—an approximate density‐functional theory method (2012) (160)
- Imogolite nanotubes: stability, electronic, and mechanical properties. (2007) (157)
- Density-functional based tight-binding: an approximate DFT method (2009) (155)
- Pentagon adjacency as a determinant of fullerene stability (1999) (151)
- The magnetic shielding function of molecules and pi-electron delocalization. (2005) (145)
- Hydrogen storage by physisorption on nanostructured graphite platelets (2004) (145)
- Metal-organic frameworks: structural, energetic, electronic, and mechanical properties. (2007) (144)
- Proton diffusion in perovskites: comparison between BaCeO3, BaZrO3, SrTiO3, and CaTiO3 using quantum molecular dynamics (2000) (142)
- Adsorption of Phosphonic Acid at the TiO2 Anatase (101) and Rutile (110) Surfaces (2009) (138)
- Defective structure of BN nanotubes: from single vacancies to dislocation lines. (2006) (135)
- Defect-induced conductivity anisotropy in MoS2monolayers (2013) (133)
- Structure and Bonding in Carbon Clusters C 14 to C 24 : Chains, Rings, Bowls, Plates, and Cages (1997) (132)
- Tubular structures of silicon (2001) (130)
- Density functional based calculations for Fen (n ≤ 32) (2005) (124)
- Electronic structure of small fullerenes : evidence for the high stability of C32 (1998) (122)
- Line Defects in Molybdenum Disulfide Layers (2013) (122)
- Theoretical prediction of phosphorus nanotubes (2000) (121)
- A quantum molecular dynamics study of the cubic phase of BaTiO3 and BaZrO3 (1997) (116)
- Stability of Metal Chalcogenide Nanotubes (2002) (113)
- Vacancy migration in hexagonal boron nitride (2007) (113)
- High Conductivity in Molecularly p‐Doped Diketopyrrolopyrrole‐Based Polymer: The Impact of a High Dopant Strength and Good Structural Order (2016) (111)
- Analysis of Aromatic Delocalization: Individual Molecular Orbital Contributions to Nucleus-Independent Chemical Shifts (2003) (110)
- Mechanical behavior of individual WS2 nanotubes (2004) (107)
- Nanotube composites: novel SiO2 coated carbon nanotubes. (2002) (106)
- Density-functional study of LixMoS2 intercalates (0<=x<=1) (2012) (106)
- Theoretical Study of the Mechanical Behavior of Individual TiS2 and MoS2 Nanotubes (2012) (105)
- Structure, stability and electronic properties of TiO2 nanostructures (2005) (105)
- Infrared Spectra of Alkylphosphonic Acid Bound to Aluminium Surfaces (2007) (102)
- A quantum molecular dynamics study of proton conduction phenomena in BaCeO3 (1996) (102)
- 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)). (2011) (99)
- New insights into the mechanism of enzymatic chlorination of tryptophan. (2008) (99)
- On the electronic structure of WS2 nanotubes (2000) (98)
- Structure and stability of endohedral fullerene Sc3N@C80: A Raman, infrared, and theoretical analysis (2001) (98)
- Metal-organic frameworks as promising candidates for future ultralow-k dielectrics (2010) (95)
- Recent Progress in the Study of Inorganic Nanotubes and Fullerene-Like Structures (2009) (94)
- Theory of excitonic second-harmonic generation in monolayer MoS 2 (2013) (93)
- Synthesis of copious amounts of SnS2 and SnS2/SnS nanotubes with ordered superstructures. (2011) (90)
- Adsorption of phosphonic and ethylphosphonic acid on aluminum oxide surfaces (2008) (89)
- 3d metal nanowires and clusters inside carbon nanotubes: Structural, electronic, and magnetic properties (2007) (89)
- Calculation of excitation energies of organic chromophores: a critical evaluation (2002) (88)
- Nonadiabatic dynamics within time-dependent density functional tight binding method. (2009) (87)
- Wear, Plasticity, and Rehybridization in Tetrahedral Amorphous Carbon (2013) (87)
- Enumeration of not-yet-synthesized zeolitic zinc imidazolate MOF networks: a topological and DFT approach. (2008) (87)
- Structure of phosphorus clusters using simulated annealing. II. P9, P10, P11, anions P2−4, P2−10, P3−11, and cations P+n to n=11 (1992) (86)
- DNA-wrapped carbon nanotubes (2007) (85)
- Pentagonal rings and nitrogen excess in fullerene-based BN cages and nanotube caps (1999) (84)
- Structural and Electronic Properties of Cadmium Sulfide Clusters (2000) (83)
- Hexagon-preserving carbon foams : Properties of hypothetical carbon allotropes (2006) (82)
- Correction for dispersion and Coulombic interactions in molecular clusters with density functional derived methods: application to polycyclic aromatic hydrocarbon clusters. (2009) (80)
- Experimental verification of the high stability of Al13H: a building block of a new type of cluster material? (1999) (80)
- Structure and stability of molybdenum sulfide fullerenes. (2007) (80)
- Hydrogen sieving and storage in fullerene intercalated graphite. (2007) (79)
- Co dimers on hexagonal carbon rings proposed as subnanometer magnetic storage bits. (2009) (77)
- Modification of carbon nanostructures by high energy ball-milling under argon and hydrogen atmosphere (2005) (75)
- C62: Theoretical Evidence for a Nonclassical Fullerene with a Heptagonal Ring (1996) (74)
- Controlled doping of MS2 (M=W, Mo) nanotubes and fullerene-like nanoparticles. (2012) (74)
- Graphene-based technologies for energy applications, challenges and perspectives (2015) (74)
- Packings of Carbon Nanotubes – New Materials for Hydrogen Storage (2011) (74)
- Energetics of Fullerenes with Four-Membered Rings (1996) (73)
- C36, a hexavalent building block for fullerene compounds and solids (1999) (73)
- Theoretical tools for transport in molecular nanostructures (2002) (71)
- The relation between crystal structure and the formation and mobility of protonic charge carriers in perovskite-type oxides: A case study of Y-doped BaCeO3 and SrCeO3 (1999) (71)
- Anisotropic Thermoelectric Response in Two-Dimensional Puckered Structures (2016) (71)
- Novel NbS2 metallic nanotubes (2000) (70)
- Hydrogen Adsorption Sites in Zeolite Imidazolate Frameworks ZIF-8 and ZIF-11 (2010) (70)
- Observation of a Burstein-Moss shift in rhenium-doped MoS2 nanoparticles. (2013) (70)
- Approximate density-functional calculations of spin densities in large molecular systems and complex solids (2001) (69)
- Squeezing lone pairs: The A17 to A7 pressure-induced phase transition in black phosphorus (2012) (69)
- Molecular wires, solenoids, and capacitors by sidewall functionalization of carbon nanotubes (2000) (67)
- Chemical and Electronic Repair Mechanism of Defects in MoS2 Monolayers. (2017) (65)
- Optical Excitations in Cadmium Sulfide Nanoparticles (2007) (64)
- H2 adsorption in metal-organic frameworks: dispersion or electrostatic interactions? (2008) (64)
- AlH3 and Al2H6 : magic clusters with unmagical properties (2001) (63)
- Density-functional based tight-binding study of small gold clusters (2006) (63)
- Nanosized allotropes of molybdenum disulfide (2007) (62)
- Current density functional theory of quantum electrodynamics (1985) (62)
- Scanning the potential energy surface of iron clusters: A novel search strategy (2002) (62)
- Atom by atom: HRTEM insights into inorganic nanotubes and fullerene-like structures (2008) (62)
- Nanolubrication: How Do MoS2-Based Nanostructures Lubricate? (2008) (62)
- Toward atomic-scale bright-field electron tomography for the study of fullerene-like nanostructures. (2008) (61)
- Hydrogen storage in high surface area graphene scaffolds. (2015) (60)
- MoS2 hybrid nanostructures: from octahedral to quasi-spherical shells within individual nanoparticles. (2011) (59)
- Boron–nitrogen analogues of the fullerenes: the isolated-square rule (1996) (59)
- Adsorption of hydrogen in covalent organic frameworks: Comparison of simulations and experiments (2010) (59)
- Hydrogen adsorption by perforated graphene (2015) (59)
- Atomic-scale structure of Mo6S6 nanowires. (2008) (58)
- Fullerene quantum gyroscope. (2004) (57)
- Concentric-shell fullerenes and diamond particles: A molecular-dynamics study (1999) (57)
- Molecular Doping of a High Mobility Diketopyrrolopyrrole–Dithienylthieno[3,2-b]thiophene Donor–Acceptor Copolymer with F6TCNNQ (2017) (55)
- Torsional stick-slip behavior in WS2 nanotubes. (2008) (55)
- Energetics of fullerenes with heptagonal rings (1996) (54)
- Cluster-cluster collisions. I. Reaction channels - fusion, deep inelastic and quasielastic collisions (1991) (54)
- Strain-induced pseudomagnetic fields in twisted graphene nanoribbons. (2014) (54)
- Tubular structures of GaS (2004) (52)
- Transport properties of MoS2 nanoribbons: edge priority (2012) (52)
- Inorganic Nanotubes and Fullerene-Like Structures (IF) (2007) (51)
- Planar tetracoordinate carbons in cyclic hydrocarbons. (2005) (50)
- Interfacial Approach toward Benzene‐Bridged Polypyrrole Film–Based Micro‐Supercapacitors with Ultrahigh Volumetric Power Density (2019) (50)
- Molecular dynamics and trajectory calculations : the application of an LCAO-LDA scheme for simulatins of cluster-cluster collisions (1992) (50)
- Structural and Electronic Properties of Bulk Gibbsite and Gibbsite Surfaces (2005) (50)
- Optics, mechanics, and energetics of two-dimensional MoS2 nanostructures from a theoretical perspective. (2015) (50)
- Mass spectrometric and theoretical investigations into the formation of argon molecular ions in plasma mass spectrometry (1996) (49)
- Treatment of collinear and noncollinear electron spin within an approximate density functional based method. (2007) (49)
- Photoelectron investigations and density functional calculations of anionic Sbn− and Bin− clusters (1996) (49)
- Exciton g factors of van der Waals heterostructures from first-principles calculations (2020) (48)
- Tubular structures of titanium disulfide TiS2 (2004) (48)
- Engineering carbon chains from mechanically stretched graphene-based materials (2011) (47)
- Quantifying charge transfer energies at donor–acceptor interfaces in small-molecule solar cells with constrained DFTB and spectroscopic methods (2013) (47)
- Synthesis of Core–Shell Inorganic Nanotubes (2010) (47)
- Nanoplatelets made from MoS2 and WS2 (2006) (47)
- A method and results for realistic molecular dynamic simulation of hydrogenated amorphous carbon structures using a scheme consisting of a linear combination of atomic orbitals with the local-density approximation (1992) (46)
- Helical nanotube structures of MoS2 with intrinsic twisting: an objective molecular dynamics study. (2010) (46)
- Scanning tunneling microscopy study of WS2 nanotubes (2002) (46)
- Chemical versus steric frustration in boron nitride heterofullerene polyhedra (2000) (45)
- Structure and stability of molybdenum sulfide fullerenes. (2006) (45)
- 13C NMR fingerprint characterizes long time‐scale structure of Sc3N@C80 endohedral fullerene (2004) (44)
- Electronic properties and optical spectra of Mo S 2 and W S 2 nanotubes (2007) (44)
- Luminescent Emission of Excited Rydberg Excitons from Monolayer WSe2. (2019) (42)
- Structural properties of metal‐organic frameworks within the density‐functional based tight‐binding method (2011) (42)
- LCAO-Xα Calculations of Transition Metal Clusters (1985) (42)
- Porous Graphene Oxide/Diboronic Acid Materials : Structure and Hydrogen Sorption (2015) (42)
- Electromechanical switch based on Mo6S6 nanowires. (2008) (40)
- Towards an optimal contact metal for CNTFETs. (2016) (40)
- Structure, stability and electronic properties of composite Mo1–x Nbx S2 nanotubes (2006) (40)
- Hydrogen storage in zeolite imidazolate frameworks. A multiscale theoretical investigation (2011) (40)
- Optical Properties of Cadmium Sulfide Clusters (2003) (39)
- Do Cement Nanotubes exist? (2012) (39)
- On the nature of the interaction between H2 and metal-organic frameworks (2008) (39)
- Hollow V(2)O(5) nanoparticles (fullerene-like analogues) prepared by laser ablation. (2010) (38)
- A two-electron mechanism of lithium insertion into layered α-MoO3: a DFT and DFT+U study (2013) (38)
- Atomistic investigation of Li+ diffusion pathways in the olivine LiFePO4 cathode material (2011) (38)
- Experimental and theoretical studies on inorganic magic clusters : M4X6 (M = W, Mo, X = O, S) (2004) (38)
- D5h C50 Fullerene: A Building Block for Oligomers and Solids? (2004) (37)
- LCAO Xα calculations of nuclear magnetic shielding in molecules (1985) (37)
- Atomic-scale characterization of boron diffusion in silicon (2001) (37)
- Adsorption of PTCDA on a partially KBr covered Ag(111) substrate (2006) (36)
- X-ray investigation, high-resolution electron holography, and density functional calculations of single-crystalline BaTiO3 (2006) (36)
- A Tight-Binding Treatment for 13C NMR Spectra of Fullerenes (1999) (36)
- Structures, Energetics and Electronic Properties of Complex III—V Semiconductor Systems (2000) (35)
- Self-assembled Monolayers of Alkylphosphonic Acids on Aluminum Oxide Surfaces – A Theoretical Study (2010) (35)
- Gate effects in a hexagonal zinc-imidazolate-4-amide-5-imidate framework with flexible methoxy substituents and CO2 selectivity. (2013) (34)
- Ionization energies of fullerenes - size and charge dependence (1996) (34)
- Ionization energies and Coulomb explosion of highly charged C60 (1996) (34)
- Nanocluster magic (2004) (34)
- 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 (2015) (33)
- Synthesis of NiCl2 nanotubes and fullerene-like structures by laser ablation: theoretical considerations and comparison with MoS2 nanotubes (2003) (33)
- Optical Properties of Triangular Molybdenum Disulfide Nanoflakes. (2014) (33)
- Water Multilayers on TiO2 (101) Anatase Surface: Assessment of a DFTB-Based Method (2017) (33)
- Stretching and breaking of monolayer MoS2—an atomistic simulation (2014) (32)
- Dielectric Properties of Selected Metal–Organic Frameworks (2014) (31)
- Fullerene-like Mo(W)(1-x)Re(x)S2 nanoparticles. (2008) (31)
- Curvature effects of nitrogen on graphitic sheets: Structures and energetics (2007) (31)
- High resolution TEM study of WS2 nanotubes (2011) (31)
- The structure and stability of Si60 and Ge60 cages: A computational study (2003) (31)
- Anchoring functional molecules on TiO2 surfaces: A comparison between the carboxylic and the phosphonic acid group (2011) (31)
- Localized defect states in MoS2 monolayers: Electronic and optical properties (2016) (30)
- The Effects of Organisation, Embedding and Surfactants on the Properties of Cadmium Chalcogenide (CdS, CdSe and CdS/CdSe) Semiconductor Nanoparticles (2005) (30)
- Syntheses of two imidazolate-4-amide-5-imidate linker-based hexagonal metal–organic frameworks with flexible ethoxy substituent (2013) (29)
- Nuclear magnetic shielding in molecules. The application of GIAO's in LCAO-Xα-calculations (1990) (29)
- Electron spin resonance spectra: geometrical and electronic structure of endohedral fullerenes (1998) (29)
- Hydrogen adsorption sites and energies in 2D and 3D covalent organic frameworks (2010) (29)
- A theoretical study of the structural and electronic properties of CdSe/CdS and CdS/CdSe core/shell nanoparticles (2005) (29)
- Hyperdiamond and hyperlonsdaleit: Possible crystalline phases of fullerene C 28 (2005) (28)
- Stability and Electronic Properties of Bismuth Nanotubes (2010) (28)
- C28 fullerites-structure, electronic properties and intercalates. (2006) (28)
- Proton Conduction in a MIL-53(Al) Metal–Organic Framework: Confinement versus Host/Guest Interaction (2014) (28)
- MonS2n+x clusters—magic numbers and platelets (2006) (28)
- Microscopic Investigation of Shear in Multiwalled Nanotube Deformation (2007) (28)
- Nanocrystals: Catalysts on the edge. (2007) (27)
- Density functional calculations for Zintl systems: structure, electronic structure and electrical conductivity of liquid NaSn alloys (1998) (27)
- Curved TiO2 Nanoparticles in Water: Short (Chemical) and Long (Physical) Range Interfacial Effects (2018) (27)
- ENERGETICS OF C20 AND C22 FULLERENE AND NEAR-FULLERENE CARBON CAGES (1997) (27)
- Cluster-cluster collisions. II. Cluster molecules — a stable state of matter? (1991) (27)
- SW Xα calculations and x-ray photoelectron spectra of molybdenum(II) chloride cluster compounds (1980) (26)
- Adsorption of nucleotides on the rutile (110) surface (2010) (26)
- Electronic and magnetic properties of DUT-8(Ni). (2015) (26)
- Geometric and electronic structure of clusters (1991) (26)
- Vibrational signatures of fullerene oxides (1998) (26)
- Nanotube Electromechanics beyond Carbon: The Case of WS2. (2015) (26)
- Carbon cluster ions in laser-induced plasma (1988) (26)
- Nanoseashells and Nanooctahedra of MoS2: Routes to Inorganic Fullerenes (2009) (26)
- An isoreticular family of microporous metal-organic frameworks based on zinc and 2-substituted imidazolate-4-amide-5-imidate: syntheses, structures and properties. (2012) (26)
- Towards controlled production of specific carbon nanostructures— a theoretical study on structural transformations of graphitic and diamond particles (2001) (25)
- Ab initio many-body calculations of static dipole polarizabilities of linear carbon chains and chainlike boron clusters (2002) (25)
- Theoretical study of structural, electronic, and optical properties of Zn m Se n clusters (2006) (25)
- SrTiO3(001)|LaAlO3(001) multilayers : A density-functional investigation (2006) (25)
- Combined SnS@SnS2 double layers: charge transfer and electronic structure (2014) (25)
- Simulation of Inorganic Nanotubes (2007) (25)
- Electronic and geometric structures of MoxSy and WxSy (x =1, 2, 4; y =1–12) clusters (2006) (25)
- Blood oxygen affinity in infancy: the interaction of fetal and adult hemoglobin, oxygen capacity, and red cell hydrogen ion and 2,3-diphosphoglycerate concentration. (1973) (24)
- Clusters and Colloids. From Theory to Applications. (1995) (24)
- Single- to Triple-Wall WS2 Nanotubes Obtained by High-Power Plasma Ablation of WS2 Multiwall Nanotubes (2014) (24)
- Inorganic nanotubes and fullerenes (2001) (24)
- Capillary Imbibition of PbI2 Melt by Inorganic and Carbon Nanotubes (2009) (24)
- Optimizing electronic structure and quantum transport at the graphene-Si(111) interface: an ab initio density-functional study. (2013) (24)
- Electronic structure of titanium disulfide nanostructures: Monolayers, nanostripes, and nanotubes (2005) (24)
- Conformational analysis of aqueous BMP-2 using atomistic molecular dynamics simulations. (2011) (24)
- Properties of the phosphonic-acid molecule and the proton transfer in the phosphonic-acid dimer (2007) (24)
- Hydrogen on and in carbon nanostructures (2004) (23)
- Mechanistic understanding of methanol carbonylation: Interfacing homogeneous and heterogeneous catalysis via carbon supported IrLa (2018) (23)
- Hydrogen storage in 1D nanotube-like channels metal–organic frameworks: Effects of free volume and heat of adsorption on hydrogen uptake (2009) (23)
- Density-functional-based molecular-dynamics simulations of molten salts. (2005) (22)
- Performance of DFT for 29Si NMR Chemical Shifts of Silanes (2001) (22)
- Porous graphite oxide pillared with tetrapod-shaped molecules (2017) (21)
- Conformational and electronic properties of small benzothiadiazole-cored oligomers with aryl flanking units: Thiophene versus Furan (2017) (21)
- Structural and Electronic Properties of Helical TiS2 Nanotubes Studied with Objective Molecular Dynamics (2011) (21)
- Structures and energetics of dimeric fullerene and fullerene oxide derivatives (1997) (20)
- The origin of the measured chemical shift of 129Xe in UiO-66 and UiO-67 revealed by DFT investigations. (2017) (20)
- Band structure and cluster calculations of FeAl systems (1979) (20)
- Photoelectron and theoretical investigations on bismuth and antimony pentamer anions : Evidence for aromatic structure (1994) (20)
- Ab initio molecular dynamics simulation of liquid NaSn alloy (1992) (20)
- Cage molecules containing elements of groups V and VI. I. Structure determinations using simulated annealing (1992) (20)
- Motif reconstruction in clusters and layers: benchmarks for the Kawska-Zahn approach to model crystal formation. (2010) (20)
- Tubular structures of germanium (2001) (20)
- Cage molecules containing elements of groups V and VI. II. Molecular dynamics study of P4S3 and P3−7 (1992) (19)
- Theoretical studies of atomic cluster - cluster collisions (1996) (19)
- Polymorphs of lithium-boron imidazolates: energy landscape and hydrogen storage properties. (2011) (19)
- Formation, structure, and polymorphism of novel lowest-dimensional AgI nanoaggregates by encapsulation in carbon nanotubes. (2007) (19)
- C36: from dimer to bulk (1999) (19)
- C60+ + C60 collisions. I. Multifragmentation and collective flow effects (1994) (19)
- On the formation of deuterium fullerene complexes in collisions of C60 with D2 (1994) (19)
- Theoretical investigations of homo- and heteronuclear bridged fullerene oligomers (1997) (19)
- Multilayered intercalation of 1-octanol into Brodie graphite oxide. (2017) (19)
- Theoretical models for hydrogen evolution reaction at combined Mo2C and N – doped graphene (2020) (18)
- Screening for high-spin metal organic frameworks (MOFs): density functional theory study on DUT-8(M1,M2) (with Mi = V,…,Cu). (2016) (18)
- Physisorption of N2 on graphene platelets: An Ab initio study (2006) (18)
- Investigations of hydrogen‐bonded systems: Local density approximation and gradient corrections (1994) (18)
- An efficient way to model complex magnetite: Assessment of SCC-DFTB against DFT. (2019) (17)
- Unique structural and transport properties of molybdenum chalcohalide nanowires. (2007) (17)
- An ab initio two-center tight-binding approach to simulations of complex materials properties (1997) (17)
- Stability of silicon carbide structures: from clusters to solid surfaces (1996) (17)
- Radial compression studies of WS2 nanotubes in the elastic regimea) (2011) (17)
- Structural and electronic properties of small titanium–carbon clusters (metcars) (2001) (17)
- Modelling the 13C NMR chemical shifts of C84 fullerenes (2000) (16)
- Molecular dynamics simulations of BMP‐2 adsorption on a hydrophobic surface (2010) (16)
- Nanotube bundles from calcium disilicide: A density functional theory study (2003) (16)
- Effects of reduction of graphene oxide on the hydrogen storage capacities of metal graphene nanocomposite (2020) (16)
- Tight-Binding DFT for Molecular Electronics (gDFTB) (2006) (16)
- Theoretical investigation of the electronic structure and quantum transport in the graphene–C(111) diamond surface system (2013) (16)
- Electronic, structural, and thermal properties of a nanocable consisting of carbon and BN nanotubes (2004) (16)
- Hydrogen Physisorption on Carbon Foams upon Inclusion of Many-Body and Quantum Delocalization Effects (2012) (16)
- A semi-relativistic variant of the scattered-wave Xα method (1984) (15)
- FUSION AND DEEP INELASTIC SCATTERING IN C60–C60 COLLISIONS (1992) (15)
- Car-Parrinello treatment for an approximate density-functional theory method. (2007) (15)
- A First-Principles Study of Metal-Decorated Graphene Nanoribbons for Hydrogen Storage (2016) (15)
- Tuning quantum electron and phonon transport in two-dimensional materials by strain engineering: a Green's function based study. (2017) (15)
- Density functional tight binding : Contributions from the American chemical society symposium (2007) (15)
- Molecular dynamics study of the mechanical and electronic properties of carbon nanotubes. (2005) (15)
- Prediction of huge magnetic anisotropies of transition-metal dimer−benzene complexes (2010) (15)
- Water Splitting on Transition Metal Active Sites at TiO2-Based Electrodes: a Small Cluster Study (2016) (15)
- Tubular structures from the LnS–TaS2 (Ln = La, Ce, Nd, Ho, Er) and LaSe–TaSe2 misfit layered compounds (2016) (15)
- Interlayer Excitons in Transition‐Metal Dichalcogenide Heterobilayers (2019) (14)
- Is MoS2 a robust material for 2D electronics? (2014) (14)
- Novel Mechanism of Hydrogen Storage in Carbon Nanotubes (2001) (14)
- SCF-SW-Xα Calculations on molybdenum—halogen cluster compounds (1980) (14)
- Properties of boron carbide nanotubes: Density-functional-based tight-binding calculations (2003) (14)
- Aspects of the proton transfer in liquid phosphonic acid. (2009) (14)
- One- and two-dimensional inorganic crystals inside inorganic nanotubes (2010) (14)
- On the formation of boron—nitrogen clusters in a laser-induced plasma (1988) (14)
- Electronic properties of MOS 2 monolayer and related structures (2014) (14)
- Transition metal sulfide clusters below the cluster–platelet transition: Theory and experiment (2010) (14)
- An Assessment of the Scattered-Wave Cluster Technique by Considering the Internal Conversion of99mTc in the Metal (1980) (13)
- Limits of mechanical energy storage and structural changes in twisted carbon nanotube ropes (2013) (13)
- C60+ + C60 collisions. II. Mass and angular distributions (1995) (13)
- Effective Zeeman splitting in bent lateral heterojunctions of graphene and hexagonal boron nitride: A new mechanism towards half-metallicity (2017) (13)
- Nanomechanical energy storage in twisted nanotube ropes. (2012) (13)
- Novel experimental methods for assessment of hydrogen storage capacity and modelling of sorption in Cu-BTC (2010) (13)
- Water splitting on TiO2‑based electrochemical cells:a small cluster study (2016) (13)
- Electronic structure calculations for oxocuprate clusters of the high-Tc superconducting phases (1987) (13)
- Structural and energetic parallels between hydrogenated and fluorinated fullerenes: C36X6 (1999) (13)
- Two-dimensional and tubular structures of misfit compounds: Structural and electronic properties (2014) (13)
- Calculation of the Electronic and Thermal Properties of C/BN Nanotubular Heterostructures (2005) (12)
- Li doped Mo6S6 nanowires: elastic and electronic properties (2006) (12)
- Theoretical investigation of excited states of C(3). (2004) (12)
- Experimental, finite element, and density-functional theory study of inorganic nanotube compression (2011) (12)
- The physics of explosive chemistry (2008) (12)
- Pyridine Nucleotide Pattern and Reduction Charge in Wheat Seedlings with Special Regard to Different Photosynthetic Conditions (1985) (12)
- Electronic structure of Ga 84 cluster compounds (2004) (12)
- Influence of quantum effects on the physisorption of molecular hydrogen in model carbon foams. (2011) (12)
- EXAFS, XANES, and DFT study of the mixed-valence compound YMn 2 O 5 : Site-selective substitution of Fe for Mn (2010) (11)
- Magnetism and the potential energy hypersurfaces of Fe53 to Fe57 (2006) (11)
- Electronic structure of niobium-doped molybdenum disulfide nanotubes (2006) (11)
- Ab initio simulations of liquid NaSn alloys: Zintl anions and network formation (1995) (11)
- Tubular structures of siloxenes (2001) (11)
- Toward Activity Origin of Electrocatalytic Hydrogen Evolution Reaction on Carbon-Rich Crystalline Coordination Polymers. (2017) (11)
- Ab-initio calculation of exchange interactions in YMnO3 (2008) (11)
- Molecular design of fullerene‐based ultralow‐k dielectrics (2006) (11)
- Tetrahedral Amorphous Carbon Coatings for Friction Reduction of the Valve Train in Internal Combustion Engines (2014) (11)
- Graphite oxide swelling in molten sugar alcohols and their aqueous solutions (2018) (11)
- Tunable discotic building blocks for liquid crystalline displays (2004) (11)
- Enhanced proton-transfer activity in imidazole@MIL-53(Al) systems revealed by molecular-dynamics simulations (2015) (11)
- Twist-driven separation of p-type and n-type dopants in single-crystalline nanowires (2019) (11)
- Direct Tensile Tests of Individual WS2 Nanotubes (2005) (11)
- Computer simulation of fullerene-based ultra-low k dielectrics (2005) (11)
- One-dimensional (Mo3S3)n clusters: Building blocks of clusters materials and ideal nanowires for molecular electronics (2009) (11)
- Hopping-Based Charge Transfer in Diketopyrrolopyrrole-Based Donor–Acceptor Polymers: A Theoretical Study (2016) (10)
- Thermodynamic stability of borophene, B2O3 and other B1−xOx sheets (2019) (10)
- Processing, characterisation and theory of carbon nanotubes containing SiOx-based nanocomposites (2003) (10)
- Density functional calculations of structures and ionization energies for heavy group V cluster anions (1995) (10)
- Ab initio simulations of liquid systems: concentration dependence of the electric conductivity of NaSn alloys (1996) (10)
- Electronic structure of Lanthanum-carbon clusters (1997) (9)
- Revealing the hidden correlated electronic structure of strained graphene (2015) (9)
- Stability and electronic properties of rhenium sulfide nanotubes (2009) (9)
- Charge Transfer Variability in Misfit Layer Compounds: Comparison of SnS‐SnS2 and LaS‐TaS2 (2017) (9)
- DFT-LDA molecular dynamics of molecular collision processes (1994) (9)
- Energetics of Fullerenes with Octagonal Rings (1997) (9)
- Electronic Structure of 4d and 5d Transition Metal Clusters (1978) (9)
- Extending the scope of ‘in silico experiments’: Theoretical approaches for the investigation of reaction mechanisms, nucleation events and phase transitions (2007) (9)
- Transport properties of functionalized carbon nanotubes: Density-functional Green’s function calculations (2006) (9)
- Structural and electronic properties of Mo 6 S 8 clusters deposited on a Au(111) surface investigated with density functional theory (2007) (9)
- Molecular Devices Simulations Based on Density Functional Tight-Binding (2002) (9)
- Atomistic Simulation Study of the Pressure Induced Incorporation of Helium into C60 (2004) (9)
- Electronic and transport properties of contacts between molybdenum sulfide nanowires and gold electrodes (2008) (8)
- On the electronic and transport properties of semiconducting carbon nanotubes: the role of $$\hbox {sp}^3$$sp3-defects (2018) (8)
- Nanoplatelets made from MoS 2 and WS 2 (2006) (8)
- Synthetic 2-D lead tin sulfide nanosheets with tuneable optoelectronic properties from a potentially scalable reaction pathway† †Electronic supplementary information (ESI) available. See DOI: 10.1039/c8sc04018d (2018) (8)
- The virtues of magnetism. (2013) (8)
- Surface Effects in the Pressure-Induced Structural Transformation of a ZnO Nanorod (2009) (8)
- Semi-flexible star-shaped molecules : conformational analysis of nano-segregated mesogens forming columnar liquid-crystal phases (2005) (8)
- Impact of incomplete metal coverage on the electrical properties of metal-CNT contacts: A large-scale ab initio study (2016) (7)
- Stability and electronic properties of single-walled γ-AlO(OH) nanotubes (2006) (7)
- Isomers of C70 Dimer (2001) (7)
- MoS₂ decoration by Mo-atoms and the MoS₂-Mo-graphene heterostructure: a theoretical study. (2015) (7)
- Hexagon Preserving Carbon Nanofoams (2011) (7)
- Electron microscopy, spectroscopy, and first-principles calculations of Cs2O (2005) (7)
- The role of homophase and heterophase interfaces on transport properties in structured materials (2009) (7)
- Theoretical and experimental investigations of 129Xe NMR chemical shift isotherms in metal-organic frameworks. (2018) (7)
- Copolymers of Diketopyrrolopyrrole and Benzothiadiazole: Design and Function from Simulations with Experimental Support (2019) (7)
- Helicity in ropes of chiral nanotubes: calculations and observation. (2012) (7)
- ELNES study of chemical solution deposited SrO(SrTiO(3))(n) Ruddlesden-Popper films: experiment and simulation. (2009) (7)
- Robust electronic and transport properties of graphene break nanojunctions (2011) (7)
- Electronic structure analysis of LnBa2Cu3O7−x: Implications on normal and superconductivity (1988) (7)
- On the Electronic Structure of Palladium—Hydrogen and Platinum—Hydrogen Systems (1984) (7)
- Self-assembly of Mo 6S 8 clusters on the Au(111) surface (2007) (7)
- Structure of phosphorus clusters by simulated annealing (1993) (7)
- On the electronic structure of non carbon nanotubes (2001) (6)
- Structure and dynamics of endohedral fullerenes (2001) (6)
- Optical Excitations in CdSe/CdS Core―Shell Nanoparticles (2011) (6)
- Semirelativistic SCF-SW-X α Calculations of Uranium Compounds. Electronic Structure and Chemical Bond (1983) (6)
- SW-Xα Calculations of Small Niobium Clusters (1978) (6)
- SiO2-coated carbon nanotubes: theory and experiment (2002) (6)
- AlH(3) and Al(2)H(6): magic clusters with unmagical properties. (2001) (6)
- A density-functional-based tight-binding scheme for the study of silicon- oxygen compounds (1997) (6)
- Microstructure and low-temperature hydrogen storage capacity of ball-milled graphite (2007) (6)
- Structure analysis and property improvements of the computer-simulated fullerene-based ultralow-k dielectrics (2008) (6)
- Titanium oxide fullerenes: electronic structure and basic trends in their stability. (2007) (6)
- Density-functional study of Mo4S6 on Au(111) (2005) (6)
- Percolation approach for atomic and molecular cluster formation (1988) (6)
- Density-Functional Methods in Chemistry and Materials Science (1998) (6)
- Structure and Stability of GaS Fullerenes and Nanotubes (2017) (5)
- Impact of functionalization patterns on the performance of CNTFETs (2014) (5)
- Density-functional investigation of gold-coated metallic nanowires (2004) (5)
- On the Electronic Shell Structure of Copper Clusters (1987) (5)
- Fluxional behaviour of Sc3N in endohedral Sc3N@C80 (2002) (5)
- Wrapping carbon nanotubes with DNA: A theoretical study (2005) (5)
- Simulation of the structural and thermal properties of tubular nanocrystallites of magnesium oxide (2006) (5)
- Two‐Dimensional Phosphorus Carbide Polymorphs: Influence of Structural Motifs on the Band Gap (2018) (5)
- Polymorphism in ferroic functional elements (2007) (5)
- Mechanical Properties of Individual WS2 Nanotubes (2004) (5)
- Graphene nanoflakes - structural and electronic properties (2013) (5)
- DFT ×TB − a unified quantum-mechanical hybrid method (2005) (5)
- Novel Elongated Molybdenum Sulfide Nanostructures (2005) (5)
- Theoretical study on the CH⋯NC hydrogen bond interaction in thiophene-based molecules (2013) (5)
- Transport and noise in organic field effect devices (2008) (5)
- The Magnetic Shielding Function of Molecules and Pi‐Electron Delocalization (2006) (5)
- Inside Cover: Immobilizing Molecular Metal Dithiolene–Diamine Complexes on 2D Metal–Organic Frameworks for Electrocatalytic H2 Production (Chem. Eur. J. 10/2017) (2017) (4)
- Functional thiols as repair and doping agents of defective MoS2 monolayers (2018) (4)
- Correlated Electronic Structure of the High-Tc Superconductor RE1Ba2Cu3O7-x Phase and Possible Interlayer Pairing (1989) (4)
- Theoretical study of structural, electronic, and optical properties of ZnmSen clusters (2006) (4)
- 13C NMR Patterns of Odd-Numbered C119 Fullerenes (2000) (4)
- Molecular dynamics study of the reaction C3 + H 3+ (2005) (4)
- Insights into regularity of 2D 3d transition metal monocarbides formation (2020) (4)
- Influence of Electric Fields on the Electron Transport in Donor–Acceptor Polymers (2017) (4)
- Modelling ferroic functional elements (2007) (4)
- A parallel code for a self-consistent charge density functional based tight binding method: Total energy calculations for extended systems (1999) (4)
- Semiempirical Methods for the Calculation of NMR Chemical Shifts (2004) (4)
- Paramagnetic states of metals and 13C in isolated endohedral fullerenes (1997) (4)
- TETT-functionalized TiO2 nanoparticles for DOX loading: a quantum mechanical study at the atomic scale (2020) (3)
- Theoretical and mass spectrometric investigations of the formation of calcium fluoride cluster ions (1998) (3)
- Current without external bias and diode effect in shuttling transport of nanoshafts (2008) (3)
- Torsional Stick-Slip Behavior in WS 2 Nanotubes Supplementary Information (2008) (3)
- Photoexcitation in Dimers of Coumarin and 6-Alkylcoumarins (2014) (3)
- Dimensionally, morphologically, and thermally induced phase transformations in boron-nitrogen nanowires (2007) (3)
- Semirelativistic SCF-SW-Xα calculations of uranium compounds: charge density differences at the uranium nucleus (1983) (3)
- Density Functional Theory, Calculations of Potential Energy Surfaces and Reaction Paths (1995) (3)
- Twist-induced preferential distribution of dopants in single-crystalline Si nanowires (2019) (3)
- Electronic transport properties through thiophenes on switchable domains (2009) (3)
- Energetics of C20 and C22 Fullerene and Near‐Fullerene Carbon Cages (1998) (3)
- Theoretical study of the propagation barrier of ethylene polymerization with TiR2 (R=OCH3 or CN): The importance of the β-agostic interactions (2006) (3)
- Tight‐Binding Density Functional Theory (2004) (3)
- Localization of edge states at triangular defects in periodic MoS2 monolayers (2021) (3)
- Electronic structure and magic number of alkaline metal clusters (1986) (3)
- Orientation dependence of energy absorption and relaxation dynamics of C60 in fs-laser pulses (2013) (3)
- Insights into the regularity of the formation of 2D 3d transition metal monocarbides. (2020) (3)
- Theoretical studies on the structural and electronic properties of π-stacked cyano-thiophene-based molecules (2013) (3)
- Nuclear heavy-ion and atomic cluster-cluster collisions (1992) (3)
- Combined IR absorption and modeling study of nanoporous zeolite imidazolate frameworks (ZIFs) filled with hydrogen (2012) (3)
- Materials for Lithium Ion Batteries: Challenges for Numerical Simulations (2012) (3)
- A comparative analysis of symmetric diketopyrrolopyrrole‐cored small conjugated molecules with aromatic flanks: From geometry to charge transport (2018) (3)
- Molecular-dynamics simulations of capillary imbibition of KI melt into MoS2 nanotubes (2010) (3)
- Adsorption of Molecular Hydrogen on Nanostructured Surfaces (2014) (3)
- Intra‐cage Dynamics in Endohedral Fullerenes (2003) (2)
- Unconventional deformation potential and half-metallicity in zigzag nanoribbons of 2D-Xenes. (2020) (2)
- Tribological Aspects of Carbon-Based Nanocoatings – Theory and Simulation (2011) (2)
- Bacteriorhodopsin: the effect of bilayer thickness on 2D-array formation, and the structural re-alignment of retinal through the photocycle. (1995) (2)
- Framework reconstruction between hR8 and cI16 germaniums: A molecular dynamics study (2012) (2)
- Exploring the effects of quantum decoherence on the excited-state dynamics of molecular systems (2021) (2)
- Electronic structure of Ga84 cluster compounds (2004) (2)
- Liquid Flow through Defective Layered Membranes: A Phenomenological Description (2020) (2)
- Erratum: Helical Nanotube Structures of MoS2 with Intrinsic Twisting: An Objective Molecular Dynamics Study (Physical Review Letters (2010) 104 (065502) DOI:10.1103/PhysRevLett.104.065502) (2011) (2)
- Endohedral rare earth fullerenes—electronic and dynamic properties (1999) (2)
- Inorganic Fullerenes and Nanotubes (2010) (2)
- Multiscale-modeling of CNTFETs with non-regular defect pattern (2015) (2)
- Interfacial Landau levels in bent graphene racetracks (2019) (2)
- Electronic structure analysis of LnBa2Cu3O7−x: Implications on normal conductivity and superconductivity (1988) (1)
- Quantized Rotational States in Endohedral Fullerenes (2005) (1)
- Correction: Electronic and magnetic properties of DUT-8(Ni). (2016) (1)
- Solid-State Structures of Small Fullerenes (2010) (1)
- Structure And Physical Properties Of Computer‐Simulated Fullerene‐Based Ultralow‐k Dielectric Materials (2007) (1)
- Surface-Charge Dependent Orientation of Water at the Interface of a Gold Electrode: A Cluster Study (2018) (1)
- Optical Properties of Cadmium Sulfide Clusters. (2003) (1)
- Layered Nanostructures – Electronic and Mechanical Properties (2013) (1)
- A Theoretical Approach to Functionalization of Carbon Nanotubes (2001) (1)
- Back Cover: High resolution TEM study of WS2 nanotubes (Phys. Status Solidi B 11/2011) (2011) (1)
- Calculation of 29Si Chemical Shifts Using a Density‐Functional Based Tight‐Binding Scheme (2008) (1)
- Hydrogen Storage by Physisorption on Nanostructured Graphite Platelets. (2004) (1)
- Optical absorption in molybdenum disulfide nanotubes (2006) (1)
- Author ' s personal copy Ab-initio calculation of exchange interactions in YMnO 3 (2008) (1)
- Inorganic Sulfide Nanotubes: Mechanical Behavior (2014) (1)
- Correction: Synthetic 2-D lead tin sulfide nanosheets with tuneable optoelectronic properties from a potentially scalable reaction pathway (2019) (1)
- Quantum Molecular Dynamic Simulation of Proton Conducting Materials (2009) (1)
- Hydrogen insertion and extraction mechanism in single-walled carbon nanotubes (2002) (1)
- On the electronic and transport properties of semiconducting carbon nanotubes: the role of sp 3 -defects (2018) (1)
- Shape of the lead-phthalocyanine (PbPc) molecule and the field-induced switching effect in monoclinic PbPc (1991) (1)
- Inorganic nanotubes and fullerenes Structure and properties of hypothetical phosphorus fullerenes (1)
- A Hydrogen Storage Mechanism in Single‐Walled Carbon Nanotubes. (2001) (1)
- The Effects of Organization, Embedding and Surfactants on the Properties of Cadmium Chalcogenide (CdS, CdSe and CdS/CdSe) Semiconductor Nanoparticles (2005) (0)
- SCF‐SW‐Xα CALCULATION OF THE PHOSPHORUS MOLECULE (1978) (0)
- Soft X-Ray Spectra of Amorphous Hydrogenated Silicon (1985) (0)
- Fullerene-based Carbon Solids, Carbon Foams and Composite Nanotubes (2009) (0)
- Surface Energies of Smalln Metal Clusters (1988) (0)
- Deformations and nanomechanical energy storage in twisted carbon nanotube ropes (2013) (0)
- Molecular dynamics simulations of cluster collisions (1994) (0)
- Two-Dimensional Phosphorus Carbide Polymorphs: Influence of Structural Motifs on the Band Gap (Phys. Status Solidi B 10/2018) (2018) (0)
- Homonuclear bonds in BN clusters (1999) (0)
- Investigation of Crystalline Quartz and Molecular Silicon-Oxygen Compounds with a Simplified LCAO-LDA Method (1995) (0)
- N ov 2 01 3 Orientation dependence of energy absorption and relaxation dynamics of C 60 in fs-laser pulses : How round is C 60 ? (2013) (0)
- Strain engineering of thermal transport in 2D grain boundaries (2006) (0)
- Clar Sextet Theory for low-dimensional carbon nanostructures: an efficient approach based on chemical criteria (2010) (0)
- On the theory of charge transfer energies at donor-acceptor interfaces in solar cells (2015) (0)
- Discovery of Burstein-Moss shift in Re-doped MoS$_2$ nanoparticles (2013) (0)
- Chemistry of the Interaction and Retention of TcVII and TcIV Species at the Fe3O4(001) Surface (2023) (0)
- Quantum Master Equation for the study of electronic transport in organic systems (2006) (0)
- Insights into magnetite bulk, surface and nanoparticles by first principles (2019) (0)
- Charge transfer in misfit layer compounds: the case of SnS–SnS2 and LaS–TaS2 (2018) (0)
- Nanoseashells and Nanooctahedra of MoS2: Routes to Inorganic Fullerenes. (2010) (0)
- Unusual Properties of Al_2H_6 (2000) (0)
- Stacking different two-dimensional materials to fabricate a high mobility transistor (2006) (0)
- Density Functional Calculations of Nanotube Bundles from Calcium Disilicide (2003) (0)
- Chapter 8:Theoretical Strategies for Functionalisation and Encapsulation of Nanotubes (2011) (0)
- LASERS, OPTICS, AND OPTOELECTRONICS 1191 Electro-optic sampling near zero optical transmission point (1999) (0)
- AB Initio Molecular Dynamics Simulations of Liquid Alloys: Network Formation, Structure Factors and Electrical Conductivity of NaSn Alloys (1997) (0)
- Closed‐Loop Defect States in 2D Materials with Honeycomb Lattice Structure: Molybdenum Disulfide (2021) (0)
- Induced Magnetic Fields in Aromatic [n]‐Annulenes — Interpretation of NICS Tensor Components (2004) (0)
- Correction: Electronic and magnetic properties of (2016) (0)
- Silicon‐Based Nanotubes: A Theoretical Investigation (2007) (0)
- PHYS 224-Hydrogen storage in carbon nanostructures (2009) (0)
- Simulation of Chemical Vapor Deposition for Graphene using Phase Field Crystal Models (2017) (0)
- Isomers of Endohedral Fullerene Sc2@C84 (2005) (0)
- 14 Molecular Dynamic Simulation of Proton Conducting Materials (2009) (0)
- NMR SPECTROSCOPIC STUDIES IN NITROGEN-15-LABELED CHLOROCYCLOPHOSPHAZENES (1979) (0)
- Reticular Materials for Hydrogen Storage (2012) (0)
- Replicating carbon nanotubes with molybdenum chalcogenide nanowires (2007) (0)
- Magnetic properties and valence states of fullerene complexes (1997) (0)
- Cage Molecules Containing Elements of Groups V and VI. Part 2. Molecular Dynamics Study of P4S3 and P3- 7. (1992) (0)
- SCF-SW-χα CALCULATIONS ON MOLYBDENUM-HALOGEN CLUSTER COMPOUNDS (1980) (0)
- HYDROGEN STORAGE IN CARBON NANOSTRUCTURES AND ORGANIC FRAMEWORKS (2011) (0)
- Observation of a BursteinMoss Shift in Rhenium-Doped MoS 2 (2013) (0)
- Momentum-space indirect interlayer excitons in transition-metal dichalcogenide van der Waals heterostructures (2018) (0)
- Synthesis of Osteoinductive Glasses by Immobilization of rhBMP-2 (2010) (0)
- Publisher's Note: X-ray investigation, high-resolution electron holography, and density functional calculations of single-crystalline BaTiO{sub 3} [Phys. Rev. B 74, 134116 (2006)] (2006) (0)
- Carbon nanostructures for hydrogen storage (2006) (0)
- Novel Computational Approaches to Li Diffusion and Electron Transport for High Capacity Battery Materials (2011) (0)
- Computer Simulations for the Structure and Dynamics of Large Molecules, Clusters and Solids (1996) (0)
- 2 Simulation of Inorganic Nanotubes (0)
- Theoretical investigations on the transport properties of graphene nanoribbons (2011) (0)
- LCAO-Xa Calculations of Transition Metal Clusters (1985) (0)
- DFT Investigation of Nanostructured Binary Compounds (2004) (0)
- Computer Simulations of Molecular Collision Processes (1994) (0)
- Cage Molecules Containing Elements of Groups V and VI. Part 1. Structure Determinations Using Simulated Annealing (1992) (0)
- Cover Picture: The Induced Magnetic Field in Cyclic Molecules (Chem. Eur. J. 17/2004) (2004) (0)
- TRENDS IN THE PROPERTIES OF SELECTED METAL-ORGANIC FRAMEWORK STRUCTURES: A THEORETICAL STUDY (2009) (0)
- Tuning quantum electron and phonon transport in 2D materials by strain engineering: a Green’s function based study (2006) (0)
- Antibody Purification Using Protein Hydrogels (2017) (0)
- Imogolite Nanotubes: Stability, Electronic, and Mechanical (2007) (0)
- Inside Cover: MoS2 Hybrid Nanostructures: From Octahedral to Quasi‐Spherical Shells within Individual Nanoparticles (Angew. Chem. Int. Ed. 8/2011) (2011) (0)
- Use of carbon nanotubes as an insulating layer material for microelectronics (2006) (0)
- 1 Hydrogen adsorption by perforated graphene (2015) (0)
- Investigations of adsorption behaviour of polybutadiene epoxide on solid surfaces (1991) (0)
- Transport properties of MoS2 nanoribbons: edge priority (2012) (0)
- On the sidewall functionalization of carbon nanotubes (2002) (0)
- Molecular dynamics simulations of cluster-cluster collisions (1992) (0)
- Semi-flexible star-shaped molecules: conformational analysis of nano-segregated mesogens forming columnar liquid-crystal phases (2005) (0)
- METAL CHALCOGENIDE NANOTUBES - STRUCTURE AND ELECTRONIC PROPERTIES (2000) (0)
- Release of molecular hydrogen in the borazine-cyclotriborazane cycle (2006) (0)
- Structures and Energetics of Dimeric Fullerene and Fullerene Oxide Derivatives. (1998) (0)
- OXYGEN-17 NMR SPECTROSCOPIC STUDIES ON PHOSPHORYL COMPOUNDS. 1. PHOSPHORYL CHLORIDE, OPCL2X, OPCLX2, OPX3 (X = F, BR, OCH3, N(CH3)2) (1976) (0)
- Innentitelbild: MoS2 Hybrid Nanostructures: From Octahedral to Quasi‐Spherical Shells within Individual Nanoparticles (Angew. Chem. 8/2011) (2011) (0)
- A novel route towards carbon-based materials for hydrogen storage : packings of carbon nanotubes and graphene – carbon nanotubes composites (2014) (0)
- Carbon clusters—size effects of properties (2008) (0)
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