Thomas Frauenheim
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Chemistry Physics
Thomas Frauenheim's Degrees
- PhD Physics University of Bremen
- Masters Physics University of Bremen
- Bachelors Physics University of Bremen
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(Suggest an Edit or Addition)Thomas Frauenheim'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)
- DFTB+, a sparse matrix-based implementation of the DFTB method. (2007) (1399)
- Hydrogen bonding and stacking interactions of nucleic acid base pairs: A density-functional-theory based treatment (2001) (830)
- Phosphorene as a Superior Gas Sensor: Selective Adsorption and Distinct I-V Response. (2014) (793)
- Calculations of molecules, clusters, and solids with a simplified LCAO-DFT-LDA scheme (1996) (559)
- Atomistic simulations of complex materials: ground-state and excited-state properties (2002) (449)
- A Self‐Consistent Charge Density‐Functional Based Tight‐Binding Method for Predictive Materials Simulations in Physics, Chemistry and Biology (2000) (438)
- Oscillatory crossover from two-dimensional to three-dimensional topological insulators (2009) (342)
- DFTB+, a software package for efficient approximate density functional theory based atomistic simulations. (2020) (341)
- Theory of Threading Edge and Screw Dislocations in GaN (1997) (277)
- DEEP ACCEPTORS TRAPPED AT THREADING-EDGE DISLOCATIONS IN GAN (1998) (259)
- Tight-binding molecular-dynamics simulation of impurities in ultrananocrystalline diamond grain boundaries (2001) (256)
- Two-dimensional Cu2Si monolayer with planar hexacoordinate copper and silicon bonding. (2015) (251)
- Boron-nitrogen analogues of the fullerenes: electronic and structural properties (1997) (234)
- Accurate defect levels obtained from the HSE06 range-separated hybrid functional (2010) (210)
- Tuning Magnetism and Electronic Phase Transitions by Strain and Electric Field in Zigzag MoS2 Nanoribbons. (2012) (209)
- A hydrogen storage mechanism in single-walled carbon nanotubes. (2001) (206)
- Silicon nanowire band gap modification. (2010) (204)
- Stability and electronic structure of GaN nanotubes from density-functional calculations (1999) (201)
- Structural and Electronic Properties of Layered Arsenic and Antimony Arsenide (2015) (195)
- Calculating absorption shifts for retinal proteins: computational challenges. (2005) (194)
- Non-Markovian quantum processes: Complete framework and efficient characterization (2015) (191)
- A Self-Consistent Charge Density-Functional Based Tight-Binding Scheme for Large Biomolecules (2000) (186)
- Hydrogen adsorption and storage in carbon nanotubes (2000) (176)
- Parameter Calibration of Transition-Metal Elements for the Spin-Polarized Self-Consistent-Charge Density-Functional Tight-Binding (DFTB) Method: Sc, Ti, Fe, Co, and Ni. (2007) (175)
- The Mechanism of Diamond Nucleation from Energetic Species (2002) (174)
- Color tuning in rhodopsins: the mechanism for the spectral shift between bacteriorhodopsin and sensory rhodopsin II. (2006) (167)
- An Improved Self-Consistent-Charge Density-Functional Tight-Binding (SCC-DFTB) Set of Parameters for Simulation of Bulk and Molecular Systems Involving Titanium. (2010) (161)
- Strain engineering of selective chemical adsorption on monolayer MoS2. (2013) (155)
- Dark states of single nitrogen-vacancy centers in diamond unraveled by single shot NMR. (2010) (151)
- Single-parent evolution algorithm and the optimization of Si clusters. (2000) (150)
- Band Lineup and Charge Carrier Separation in Mixed Rutile-Anatase Systems (2011) (149)
- Robust two-dimensional topological insulators in methyl-functionalized bismuth, antimony, and lead bilayer films. (2015) (149)
- Polaronic effects in TiO 2 calculated by the HSE06 hybrid functional: Dopant passivation by carrier self-trapping (2011) (147)
- Operational Markov Condition for Quantum Processes. (2018) (146)
- Quantitative theory of the oxygen vacancy and carrier self-trapping in bulk TiO 2 (2012) (142)
- Formation of NV centers in diamond: A theoretical study based on calculated transitions and migration of nitrogen and vacancy related defects (2014) (141)
- An approximate DFT method for QM/MM simulations of biological structures and processes (2003) (139)
- Defects in SiO2 as the possible origin of near interface traps in the SiC∕SiO2 system: A systematic theoretical study (2005) (137)
- Nanoscale Multilayer Transition-Metal Dichalcogenide Heterostructures: Band Gap Modulation by Interfacial Strain and Spontaneous Polarization. (2013) (136)
- Quantum mechanics simulation of protein dynamics on long timescale (2001) (135)
- Tubular structures of silicon (2001) (130)
- The mechanism of defect creation and passivation at the SiC/SiO2 interface (2007) (128)
- A global investigation of excited state surfaces within time-dependent density-functional response theory. (2004) (127)
- Decomposition of HMX at extreme conditions: A molecular dynamics simulation (2002) (125)
- Application of an approximate density-functional method to sulfur containing compounds (2001) (124)
- A critical evaluation of different QM/MM frontier treatments with SCC-DFTB as the QM method. (2005) (124)
- Density functional based calculations for Fen (n ≤ 32) (2005) (124)
- Validation of the density-functional based tight-binding approximation method for the calculation of reaction energies and other data. (2005) (122)
- Theoretical study of the mechanism of dry oxidation of 4H-SiC (2005) (122)
- "Proton holes" in long-range proton transfer reactions in solution and enzymes: A theoretical analysis. (2006) (120)
- Controlling heat and particle currents in nanodevices by quantum observation (2016) (117)
- Unraveling the Shape Transformation in Silicon Clusters (2004) (117)
- Modeling zinc in biomolecules with the self consistent charge‐density functional tight binding (SCC‐DFTB) method: Applications to structural and energetic analysis (2003) (113)
- Proper surface termination for luminescent near-surface NV centers in diamond. (2014) (112)
- Graphene-based topological insulator with an intrinsic bulk band gap above room temperature. (2013) (109)
- MOLECULAR-DYNAMICS STUDY OF THE FUNDAMENTAL PROCESSES INVOLVED IN SUBPLANTATION OF DIAMONDLIKE CARBON (1998) (109)
- Electronic structures of GaN edge dislocations (2000) (109)
- Resonant Raman spectroscopy of 3,4,9,10-perylene-tetracarboxylic-dianhydride epitaxial films (2000) (108)
- Energetics and structure of glycine and alanine based model peptides: Approximate SCC-DFTB, AM1 and PM3 methods in comparison with DFT, HF and MP2 calculations (2001) (106)
- Nanotube composites: novel SiO2 coated carbon nanotubes. (2002) (106)
- Resonant electron heating and molecular phonon cooling in single C60 junctions. (2008) (103)
- Theoretical prediction of topological insulators in thallium-based III-V-VI2 ternary chalcogenides (2010) (102)
- High-Throughput Screening of Synergistic Transition Metal Dual-Atom Catalysts for Efficient Nitrogen Fixation. (2021) (102)
- Toward an Accurate Density-Functional Tight-Binding Description of Zinc-Containing Compounds. (2009) (102)
- Highly conductive boron nanotubes: transport properties, work functions, and structural stabilities. (2011) (101)
- On the electronic structure of WS2 nanotubes (2000) (98)
- Highly tetrahedral amorphous carbon films with low stress (1996) (96)
- Dislocations in diamond: Core structures and energies (2002) (96)
- Structure of the silicon vacancy in 6H-SiC after annealing identified as the carbon vacancy–carbon antisite pair (2001) (94)
- Structures and energetics of hydrogen-terminated silicon nanowire surfaces. (2005) (92)
- Structure and shape variations in intermediate-size copper clusters. (2006) (89)
- Incoherent electron-phonon scattering in octanethiols (2004) (88)
- Structure and motion of basal dislocations in silicon carbide (2003) (87)
- Toward theoretical analysis of long-range proton transfer kinetics in biomolecular pumps. (2006) (85)
- New Family of Quantum Spin Hall Insulators in Two-dimensional Transition-Metal Halide with Large Nontrivial Band Gaps. (2015) (85)
- Paracyanogenlike Structures in High-Density Amorphous Carbon Nitride (1997) (85)
- Electronic structure of solid nitromethane: Effects of high pressure and molecular vacancies (2002) (83)
- Understanding the inelastic electron-tunneling spectra of alkanedithiols on gold. (2006) (83)
- Nonadiabatic Molecular Dynamics for Thousand Atom Systems: A Tight-Binding Approach toward PYXAID. (2016) (80)
- Molecular dynamics simulations of CFx (x = 2, 3) molecules at Si3N4 and SiO2 surfaces (2006) (78)
- Robust 2D topological insulators in van der Waals heterostructures. (2014) (78)
- DFT studies on helix formation in N-acetyl-(L-alanyl)n-N′-methylamide for n=1–20 (2000) (75)
- Simulation of water cluster assembly on a graphite surface. (2005) (75)
- Structural and electronic properties of ZnO nanotubes from density functional calculations (2007) (72)
- Theoretical tools for transport in molecular nanostructures (2002) (71)
- Novel NbS2 metallic nanotubes (2000) (70)
- Geometric and electronic structures of carbon nanotubes adsorbed with flavin adenine dinucleotide : A theoretical study (2007) (69)
- Approximate density-functional calculations of spin densities in large molecular systems and complex solids (2001) (69)
- Formation and annealing of nitrogen-related complexes in SiC (2003) (69)
- Controllable magnetic doping of the surface state of a topological insulator. (2012) (68)
- Theoretical study of vacancy diffusion and vacancy-assisted clustering of antisites in SiC (2003) (68)
- Molecular wires, solenoids, and capacitors by sidewall functionalization of carbon nanotubes (2000) (67)
- Structure and vibrational spectra of low-energy silicon clusters (1997) (65)
- Predicting Two-Dimensional C3B/C3N van der Waals p-n Heterojunction with Strong Interlayer Electron Coupling and Enhanced Photocurrent. (2018) (64)
- SCC‐DFTB parameters for simulating hybrid gold‐thiolates compounds (2015) (64)
- 11-cis-retinal protonated Schiff base: influence of the protein environment on the geometry of the rhodopsin chromophore. (2002) (64)
- Density-functional based tight-binding study of small gold clusters (2006) (63)
- Revealing unusual chemical bonding in planar hyper-coordinate Ni2Ge and quasi-planar Ni2Si two-dimensional crystals. (2015) (62)
- Rare-earth defect pairs in GaN: LDA+U calculations (2009) (62)
- Dislocation related photoluminescence in silicon (2001) (61)
- Structural evolution of anionic silicon clusters SiN (20 <or= N <or= 45). (2006) (60)
- A priori method for propensity rules for inelastic electron tunneling spectroscopy of single-molecule conduction (2007) (60)
- Origin of photoluminescence in β−Ga2O3 (2018) (60)
- Unusual size dependence of the optical emission gap in small hydrogenated silicon nanoparticles (2007) (60)
- Theoretical investigation of carbon defects and diffusion in α-quartz (2001) (60)
- Hybrid SCC-DFTB/molecular mechanical studies of H-bonded systems and ofN-acetyl-(L-Ala)nN?-methylamide helices in water solution (2000) (60)
- Ni/Mo Bimetallic-Oxide-Derived Heterointerface-Rich Sulfide Nanosheets with Co-Doping for Efficient Alkaline Hydrogen Evolution by Boosting Volmer Reaction. (2021) (59)
- Effect of oxygen on the growth of (101̄0) GaN surfaces: The formation of nanopipes (1998) (59)
- Quantum spin Hall states in graphene interacting with WS2 or WSe2 (2014) (59)
- Intense intrashell luminescence of Eu-doped single ZnO nanowires at room temperature by implantation created Eu-Oi complexes. (2014) (59)
- Extensions of the Time-Dependent Density Functional Based Tight-Binding Approach. (2013) (59)
- Versatile Single-Layer Sodium Phosphidostannate(II): Strain-Tunable Electronic Structure, Excellent Mechanical Flexibility, and an Ideal Gap for Photovoltaics. (2015) (58)
- Performance of the AM1, PM3, and SCC-DFTB methods in the study of conjugated Schiff base molecules (2002) (58)
- Lithium and sodium adsorption properties of monolayer antimonene (2017) (56)
- First-principles calculations of reconstructed [0001] ZnO nanowires (2007) (56)
- Theoretical study of the chemical gap tuning in silicon nanowires (2007) (56)
- Effect of polarization on the opsin shift in rhodopsins. 1. A combined QM/QM/MM model for bacteriorhodopsin and pharaonis sensory rhodopsin II. (2008) (54)
- SiC7 siligraphene: a novel donor material with extraordinary sunlight absorption. (2016) (54)
- Density-functional-based predictions of Raman and IR spectra for small Si clusters (1997) (53)
- Structure and elastic properties of amorphous silicon carbon nitride films (2001) (53)
- Fingerprints of order and disorder in the electronic and optical properties of crystalline and amorphous TiO2 (2012) (53)
- New proton conducting hybrid membranes for HT-PEMFC systems based on polysiloxanes and SO3H-functionalized mesoporous Si-MCM-41 particles (2008) (52)
- Tubular structures of GaS (2004) (52)
- Time-Dependent Extension of the Long-Range Corrected Density Functional Based Tight-Binding Method. (2017) (52)
- Parametrization of the SCC-DFTB Method for Halogens. (2013) (52)
- Stoichiometric and non-stoichiometric (101̄0) and (112̄0) surfaces in 2H–SiC: a theoretical study (1999) (52)
- Toward Rational Design of Catalysts Supported on a Topological Insulator Substrate (2015) (52)
- Shape, polarizability, and metallicity in silicon clusters (2005) (52)
- Hydrogen and oxygen adsorption on ZnO nanowires : A first-principles study (2009) (51)
- A MOLECULAR DYNAMICS STUDY OF N-INCORPORATION INTO CARBON SYSTEMS: DOPING,DIAMOND GROWTH AND NITRIDE FORMATION (1998) (51)
- Charge corrections for supercell calculations of defects in semiconductors (2003) (50)
- Self-interaction and strong correlation in DFTB. (2007) (50)
- Water splitting and the band edge positions of TiO2 (2016) (50)
- Covalent functionalization of ZnO surfaces: A density functional tight binding study (2009) (50)
- Time-dependent versus static quantum transport simulations beyond linear response (2011) (49)
- Treatment of collinear and noncollinear electron spin within an approximate density functional based method. (2007) (49)
- Importance of electronic self-consistency in the TDDFT based treatment of nonadiabatic molecular dynamics (2004) (49)
- Optimal surface functionalization of silicon quantum dots. (2008) (48)
- Dynamic properties and structure formation of boron and carbon nitrides (1996) (48)
- Coexistence of Three Ferroic Orders in the Multiferroic Compound [(CH3 )4 N][Mn(N3 )3 ] with Perovskite-Like Structure. (2016) (48)
- Post-anti-van't Hoff-Le Bel motif in atomically thin germanium-copper alloy film. (2015) (47)
- Metastability of the Neutral Silicon Vacancy in 4H-SiC (2000) (47)
- Theoretical Insights into CO2 Activation and Reduction on the Ag(111) Monolayer Supported on a ZnO(0001) Substrate (2013) (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)
- Quasiparticle energies for large molecules: A tight-binding-based Green's-function approach (2004) (46)
- Dislocations in diamond: Dissociation into partials and their glide motion (2003) (46)
- Influence of dislocations on electron energy-loss spectra in gallium nitride (2002) (46)
- Dislocations in diamond: Electron energy-loss spectroscopy (2002) (45)
- Effect of polarization on the opsin shift in rhodopsins. 2. Empirical polarization models for proteins. (2008) (45)
- Self-Consistent-Charge Density-Functional Tight-Binding Parameters for Cd-X (X = S, Se, Te) Compounds and Their Interaction with H, O, C, and N. (2011) (44)
- Stability of large vacancy clusters in silicon (2002) (44)
- Thermodynamics of quantum coherence (2013) (44)
- Sustainable Nanotechnology: Opportunities and Challenges for Theoretical/Computational Studies. (2016) (44)
- Absorption and luminescence spectra of electroluminescent liquid crystals with triphenylene, pyrene and perylene units (2001) (44)
- Isolated oxygen defects in 3C- and 4H-SiC: A theoretical study (2002) (44)
- Doped graphenes as anodes with large capacity for lithium-ion batteries (2016) (44)
- Oxygen deficiency in Ti O 2 : Similarities and differences between the Ti self-interstitial and the O vacancy in bulk rutile and anatase (2015) (44)
- Structure and electronic properties of amorphous carbon : from semimetallic to insulating behaviour (1995) (44)
- Simulations of diamond nucleation in carbon fullerene cores (2001) (44)
- Glitter in a 2D monolayer. (2015) (44)
- Theoretical prediction of topological insulator in ternary rare earth chalcogenides (2010) (43)
- Computational photochemistry of retinal proteins (2006) (43)
- Excitations, optical absorption spectra, and optical excitonic gaps of heterofullerenes. I. C60, C59N+, and C48N12: theory and experiment. (2003) (42)
- Response of C60 and Cn to ultrashort laser pulses (2001) (41)
- Shape transition of medium‐sized neutral silicon clusters (2003) (41)
- Molecular origins of conduction channels observed in shot-noise measurements. (2006) (41)
- Density-functional theory calculations of bare and passivated triangular-shaped ZnO nanowires (2007) (41)
- The absorption spectrum of hydrogenated silicon carbide nanocrystals from ab initio calculations (2009) (40)
- Polarons and oxygen vacancies at the surface of anatase TiO2 (2014) (40)
- An SCC-DFTB/MD Study of the Adsorption of Zwitterionic Glycine on a Geminal Hydroxylated Silica Surface in an Explicit Water Environment (2011) (40)
- Calculation of carrier-concentration-dependent effective mass in Nb-doped anatase crystals of TiO 2 (2011) (40)
- Graphitization Effects on Diamond Surfaces and the Diamond/Graphite Interface (1996) (39)
- Graphene-covered perovskites: an effective strategy to enhance light absorption and resist moisture degradation (2015) (39)
- Comparison of Nb- and Ta-doping of anatase TiO2 for transparent conductor applications (2012) (38)
- An SCC-DFTB Repulsive Potential for Various ZnO Polymorphs and the ZnO–Water System (2013) (38)
- The new dimension of silver. (2015) (38)
- The absorption of oxygenated silicon carbide nanoparticles. (2010) (38)
- Resolving the Controversy about the Band Alignment between Rutile and Anatase: The Role of OH–/H+ Adsorption (2015) (37)
- Atomic-scale characterization of boron diffusion in silicon (2001) (37)
- Excited state properties of allylamine-capped silicon quantum dots (2007) (37)
- Analytical excited state forces for the time‐dependent density‐functional tight‐binding method (2007) (36)
- Kinetic aspects of the thermostatted growth of ice from supercooled water in simulations. (2011) (36)
- Evidence for Fe(2+) in wurtzite coordination: iron doping stabilizes ZnO nanoparticles. (2011) (36)
- Dislocations in hexagonal and cubic GaN (2000) (36)
- Theory of Ga, N and H terminated GaN (0 0 0 1) (0 0 0 1) surfaces (1998) (35)
- Structures, Energetics and Electronic Properties of Complex III—V Semiconductor Systems (2000) (35)
- First principles theoretical study of the hole-assisted conversion of CO to CO2 on the anatase TiO2(101) surface. (2011) (35)
- Boronated tetrahedral amorphous carbon (ta-C:B) (1997) (35)
- Effect of N and B doping on the growth of CVD diamond (100):H(2×1) surfaces (1997) (34)
- Hydrogen storage in carbon nanotubes (2001) (34)
- Analysis of band-gap formation in squashed armchair carbon nanotubes (2005) (34)
- Observation of (3 × 3)R30° diamond (111) on vapour-grown polycrystalline films (1993) (33)
- Proton conductivity of SO3 H-functionalized benzene-periodic mesoporous organosilica. (2011) (33)
- Electronic behavior of rare-earth dopants in AlN: A density-functional study (2005) (33)
- An efficient method for quantum transport simulations in the time domain (2011) (33)
- Theoretical Exploration of the Structural, Electronic, and Magnetic Properties of ZnO Nanotubes with Vacancies, Antisites, and Nitrogen Substitutional Defects (2010) (33)
- Amine-capped silicon quantum dots (2008) (32)
- A theoretical study of boron and nitrogen doping in tetrahedral amorphous carbon (1996) (32)
- Graphene nucleation on a surface-molten copper catalyst: quantum chemical molecular dynamics simulations (2014) (32)
- Interaction of oxygen with threading dislocations in GaN (1999) (32)
- Accurate single-particle determination of the band gap in silicon nanowires (2007) (32)
- Nitrogen(II) Oxide Charge Transfer Complexes on TiO2: A New Source for Visible-Light Activity (2015) (32)
- Theoretical study of the nonpolar surfaces and their oxygen passivation in 4H- and 6H-SiC (2001) (31)
- Accurate gap levels and their role in the reliability of other calculated defect properties (2011) (31)
- Electrical Conduction Mechanisms in Solids (1990) (31)
- Theoretical Studies on Optical and Electronic Properties of Propionic-Acid-Terminated Silicon Quantum Dots. (2007) (31)
- Straight and kinked 90 ° partial dislocations in diamond and 3C-SiC (2002) (31)
- A theoretical investigation of dislocations in cubic and hexagonal gallium nitride (2003) (31)
- Do arsenic interstitials really exist in As-rich GaAs? (2001) (30)
- Vibrational and electronic signatures of diamond surfaces (1996) (30)
- Electronic structure of overstretched DNA (2002) (30)
- Diamond nucleation by energetic pure carbon bombardment (2005) (30)
- Crystal field effects in PrAl2 (1979) (29)
- The symmetry of single-molecule conduction. (2006) (29)
- Proximity enhanced quantum spin Hall state in graphene (2013) (29)
- CO2 reduction at low overpotential on Cu electrodes in the presence of impurities at the subsurface (2014) (29)
- Theoretical study of the adsorption of a PTCDA monolayer on S-passivated GaAs(l00) (2004) (29)
- Carrier multiplication in van der Waals layered transition metal dichalcogenides (2019) (29)
- Detailed Simulation and Characterization of Highly Proton Conducting Sulfonic Acid Functionalized Mesoporous Materials under Dry and Humidified Conditions (2009) (28)
- Electric field-induced disorder–order transition in organic polycrystalline films of quasi-one-dimensional lead-phthalocyanine (1984) (28)
- Band gap engineering of GaN nanowires by surface functionalization (2009) (28)
- Theoretical study of rare earth point defects in GaN (2008) (28)
- Structure and energetics of SinNm clusters: Growth pathways in a heterogenous cluster system (2000) (28)
- On the stabilization mechanisms of organic functional groups on ZnO surfaces. (2012) (28)
- Insight into Proton Conduction of Immobilised Imidazole Systems Via Simulations and Impedance Spectroscopy (2008) (28)
- Driven Liouville von Neumann Equation in Lindblad Form. (2015) (28)
- Hydrogenated Silicon Nanoparticles Relaxed in Excited States (2007) (27)
- Ball-and-Chain Dimers from a Hot Fullerene Plasma (1999) (27)
- Oxygen vacancy diffusion in bare ZnO nanowires. (2014) (27)
- Computational studies on polymer adhesion at the surface of gamma-Al2O3. I. The adsorption of adhesive component molecules from the gas phase. (2006) (27)
- Role of thermal vibrations in molecular wire conduction (2003) (27)
- Automated Repulsive Parametrization for the DFTB Method. (2011) (27)
- Vibrational signatures of fullerene oxides (1998) (26)
- Understanding precursor-derived amorphous Si-C-N ceramics on the atomic scale (2002) (26)
- Tetragonal crystalline carbon nitrides: theoretical predictions. (2001) (26)
- Gas doping on the topological insulator Bi2Se3 surface. (2011) (26)
- Excited state properties of Si quantum dots (2012) (26)
- The Green's function density functional tight-binding (gDFTB) method for molecular electronic conduction. (2007) (26)
- Electrical transport and electronic properties of a amorphous carbon thin films (1989) (26)
- Locally activated Monte Carlo method for long-time-scale simulations (2000) (26)
- A complete set of self‐consistent charge density‐functional tight‐binding parametrization of zinc chalcogenides (ZnX; X=O, S, Se, and Te) (2012) (26)
- Fe-doped ZnO nanoparticles: the oxidation number and local charge on iron, studied by 57Fe Mößbauer spectroscopy and DFT calculations. (2013) (26)
- A graphene-like Mg3N2 monolayer: high stability, desirable direct band gap and promising carrier mobility. (2016) (25)
- Complete framework for efficient characterisation of non-Markovian processes (2015) (25)
- Transition Metal and Rare Earth Element Doped Zinc Oxide Nanowires for Optoelectronics (2019) (25)
- Phthalocyanine adsorption to graphene on Ir(111): evidence for decoupling from vibrational spectroscopy. (2014) (25)
- Theoretical confirmation of the polaron model for the Mg acceptor in β-Ga2O3 (2018) (25)
- Initial steps toward automating the fitting of DFTB Erep(r). (2007) (25)
- Glycine Adsorption on (101̅0) ZnO Surfaces (2011) (25)
- Computational approach for structure design and prediction of optical properties in amorphous TiO2 thin-film coatings (2013) (25)
- Simulation of physical properties of the chalcogenide glass As 2 S 3 using a density-functional-based tight-binding method (2003) (25)
- Computer simulation of materials at atomic level (2000) (24)
- Common Defects Accelerate Charge Separation and Reduce Recombination in CNT/Molecule Composites: Atomistic Quantum Dynamics. (2021) (24)
- Stabilizing excited-state silicon nanoparticle by surface oxidation (2007) (24)
- Plasmon-induced hot-carrier generation differences in gold and silver nanoclusters. (2019) (24)
- A theoretical study of erbium in GaN (2006) (24)
- Atomistic Analysis of Room Temperature Quantum Coherence in Two-Dimensional CdSe Nanostructures. (2017) (24)
- Novel Excitonic Solar Cells in Phosphorene-TiO2 Heterostructures with Extraordinary Charge Separation Efficiency. (2016) (24)
- Entropy of point defects calculated within periodic boundary conditions (2004) (24)
- Carbon in GaN: Calculations with an optimized hybrid functional (2019) (23)
- Structure of amorphous hydrogenated carbon: experiment and computer simulation (1994) (23)
- Magic number vacancy aggregates in Si and GaAs – structure and positron lifetime studies (1999) (23)
- Preparation of amorphous i-C films by ion-assisted methods (1989) (23)
- Activity and Synergy Effects on a Cu/ZnO(0001) Surface Studied Using First-Principle Thermodynamics. (2012) (23)
- Validity of the Slater-Janak transition-state model within the LDA + U approach (2008) (23)
- Efficient tight-binding approach for the study of strongly correlated systems (2007) (23)
- Electron paramagnetic resonance and theoretical study of gallium vacancy in β-Ga2O3 (2020) (23)
- Prediction of energetically optimal single-walled carbon nanotubes for hydrogen physisorption (2009) (22)
- Proton transport in functionalised additives for PEM fuel cells: contributions from atomistic simulations. (2012) (22)
- Prediction of the quantum spin Hall effect in monolayers of transition-metal carbides MC (M = Ti, Zr, Hf) (2016) (22)
- Optimized hybrid functionals for defect calculations in semiconductors (2019) (22)
- Electron–phonon scattering in molecular electronics: from inelastic electron tunnelling spectroscopy to heating effects (2008) (22)
- A density-functional based tight-binding approach to GaAs surface reconstructions (1997) (22)
- Advances in Electrochemical Ammonia Synthesis Beyond the Use of Nitrogen Gas as a Source. (2021) (22)
- Boron Centers in 4H-SiC (2001) (22)
- SCC-DFTB Parametrization for Boron and Boranes. (2012) (22)
- Anomalous size dependence of the luminescence in reconstructed silicon nanoparticles (2008) (22)
- Electronic structure of boron-interstitial clusters in silicon (2005) (21)
- Atomistic Modeling of Gate-All-Around Si-Nanowire Field-Effect Transistors (2007) (21)
- Two-dimensional rectangular tantalum carbide halides TaCX (X = Cl, Br, I): novel large-gap quantum spin Hall insulators (2016) (21)
- Infrared spectroscopic study of the morphology of 3,4,9,10-perylene tetracarboxylic dianhydride films grown on H-passivated Si(111) (2003) (21)
- Chalcogen passivation of GaAs(1 0 0) surfaces: theoretical study (2003) (21)
- N‐doped ZnO nanowires: Surface segregation, the effect of hydrogen passivation and applications in spintronics (2010) (21)
- Ultralow Thermal Conductivity in Two-Dimensional MoO3. (2021) (20)
- Planar interstitial aggregates in Si (2002) (20)
- Atomistic simulations of self-trapped exciton formation in silicon nanostructures: The transition from quantum dots to nanowires (2009) (20)
- A real-time time-dependent density functional tight-binding implementation for semiclassical excited state electron-nuclear dynamics and pump-probe spectroscopy simulations. (2019) (20)
- Accurate hydrogen bond energies within the density functional tight binding method. (2015) (20)
- Tight-binding molecular-dynamics study of a-Si:H: Preparation, structure, and dynamics (1999) (20)
- Properties of the Free-Standing Two-Dimensional Copper Monolayer (2016) (20)
- New quantum spin Hall insulator in two-dimensional MoS2 with periodically distributed pores. (2015) (20)
- Stabilization mechanism of ZnO nanoparticles by Fe doping. (2014) (20)
- Diffusion of nitrogen in silicon (2005) (20)
- Theoretical study of charge separation at the rutile–anatase interface (2014) (20)
- Tubular structures of germanium (2001) (20)
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- Molecular dynamic investigations of amorphous carbon: π bonding vs. electronic defect generation (1994) (14)
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- Understanding the negative vacancy in silicon without configuration interaction theory (2002) (11)
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- Monolayer PC3: A promising material for environmentally toxic nitrogen-containing multi gases. (2021) (11)
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- Domain boundaries on {112̄0} planes in GaN: A theoretical study (1998) (10)
- First-Principles Study of the Structural Stability and Electronic Properties of ZnS Nanowires (2008) (10)
- Ultrafast Real-Time Dynamics of CO Oxidation over an Oxide Photocatalyst (2020) (10)
- Paracyanogen-like structures in high-density amorphous carbon nitride 1 This paper was preserved at (1999) (10)
- STM images from diamond surfaces: steps towards comparisons of experiment and theory (1997) (10)
- Molecular-dynamics study of diamond/silicon (001) interfaces with and without graphitic interface layers (1997) (10)
- Ten new predicted covalent organic frameworks with strong optical response in the visible and near infrared. (2015) (10)
- Intrinsic Defect Complexes in α-SiC: the Formation of Antisite Pairs (2001) (10)
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- A Self Energy Model of Dephasing in Molecular Junctions (2016) (10)
- Theoretical investigation of the high-pressure behavior of nitric acid (2004) (9)
- Energetic and electronic properties of hydrogen passivated ZnO nanowires (2008) (9)
- Tunable Surface Chemistry in Heterogeneous Bilayer Single‐Atom Catalysts for Electrocatalytic NOx Reduction to Ammonia (2022) (9)
- Densely-packed bundles of collapsed carbon nanotubes: Atomistic and mesoscopic distinct element method modeling (2019) (9)
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- Molecular Devices Simulations Based on Density Functional Tight-Binding (2002) (9)
- How the aggregation of oxygen vacancies in rutile based TiO$_{2-\delta}$ phases causes memristive behavior (2015) (9)
- Self Consistent-Charge Density-Functional Tight-Binding Method for Simulations of Biological Molecules (1998) (9)
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- Coherent Real-Space Charge Transport Across a Donor-Acceptor Interface Mediated by Vibronic Couplings. (2019) (8)
- Local vibrational excitation through extended electronic states at a germanium surface. (2009) (8)
- Influence of copper on the electronic properties of amorphous chalcogenides (2005) (8)
- Photo-absorption properties of van der Waals heterostructure of monolayer InSe with silicene, germanene and antimonene (2019) (8)
- Possibility of a field effect transistor based on Dirac particles in semiconducting anatase-TiO2 nanowires. (2013) (8)
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- Tight-binding simulation of liquid and amorphous Si at zero pressure (1999) (8)
- Density functional tight binding approach utilized to study X-ray-induced transitions in solid materials (2022) (8)
- How small nanodiamonds can be? MD study of the stability against graphitization (2013) (8)
- Structural and vibrational properties of C60 oligomers (1999) (8)
- Atomistic Simulation of the Electronic Transport in Organic Nanostructures: Electron-Phonon and Electron-Electron Interactions (2004) (8)
- Magneto-vibrational excitations in PrAl2 (1981) (8)
- Mechanical properties of solid C60 studied with density functional tight binding method augmented by an empirical dispersion term (2008) (7)
- Calculated and experimental low-loss electron energy loss spectra of dislocations in diamond and GaN (2002) (7)
- MOLECULAR-DYNAMICS STUDY OF NITROGEN IMPURITIES IN TETRAHEDRAL AMORPHOUS CARBON (1999) (7)
- Joule heating in molecular tunnel junctions: application to C60 (2008) (7)
- Molecular dynamics simulations of the amino acid-ZnO (10-10) interface: a comparison between density functional theory and density functional tight binding results. (2014) (7)
- Charge transfer excitations from particle-particle random phase approximation-Opportunities and challenges arising from two-electron deficient systems. (2017) (7)
- First‐principles calculations of atomic and electronic properties of ZnO nanostructures (2010) (7)
- p- and n-Type doping in carbon modifications (1998) (7)
- Defect calculations with hybrid functionals in layered compounds and in slab models (2019) (7)
- Elementary processes during low-energy self-bombardment of Si(100) 2 × 2 a molecular dynamics study (1997) (7)
- Identification of defects at the interface between 3C‐SiC quantum dots and a SiO2 embedding matrix (2012) (7)
- Electric Field Tunable Ultrafast Interlayer Charge Transfer in Graphene/WS2 Heterostructure. (2021) (7)
- Water Reactions on Reconstructed Rutile TiO2: A Density Functional Theory/Density Functional Tight Binding Approach (2021) (7)
- Plasma and optical thin film technologies (2011) (7)
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- Quasiparticle correction for electronic transport in molecular wires (2007) (6)
- Phononic Thermal Transport along Graphene Grain Boundaries: A Hidden Vulnerability (2021) (6)
- Polar EuO(111) on Ir(111): A two-dimensional oxide (2014) (6)
- Erratum: The mechanism of defect creation and passivation at the SiC/SiO2 interface (Journal of Physics D: Applied Physics (2007) 40 (6242-6253)) (2008) (6)
- Strain relaxation in LT-GaAs by the agglomeration of As antisites (2003) (6)
- Structural, electronic, and thermodynamic properties of TiO 2 /organic clusters: performance of DFTB method with different parameter sets (2020) (6)
- Electronic and optical properties of Mn impurities in ultra-thin ZnO nanowires: Insights from density-functional theory (2018) (6)
- A Selfconsistent-Charge Density-Functional Tight-Binding Scheme (1997) (6)
- Effect of self-consistency and electron correlation on the spatial extension of bipolaronic defects (2004) (6)
- Atomistic simulations of complex materials: ground-state and excited-state properties (2002) (6)
- Density-functional calculations of carbon diffusion in GaAs (1999) (6)
- Sensitivity of hydrogenated silicon nanodot on small polar molecules (2009) (6)
- Electronic Properties of Defective MoS2 Monolayers Subject to Mechanical Deformations: A First‐Principles Approach (2019) (6)
- Negative differential gain in quantum dot systems: Interplay of structural properties and many-body effects (2014) (6)
- SiO2-coated carbon nanotubes: theory and experiment (2002) (6)
- Geometric and excited-state properties of 1,4-bis(benzothiazolylvinyl)benzene interacting with 2,2',2' '-(1,3,5-phenylene)tris[1-phenyl-1H-benzimidazole] studied by a density-functional tight-binding method. (2006) (6)
- Atomistic modeling of dynamical quantum transport (2013) (6)
- TOPICAL REVIEW: Structural and vibrational properties of carbon impurities in crystalline silicon (2001) (6)
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- Magnetic Impurity Affected by Spin-Orbit Coupling: Behavior near a Topological Phase Transition (2013) (6)
- A Cause for SiC/SiO2 Interface States: the Site Selection of Oxygen in SiC (2003) (6)
- The Nature of the Shallow Boron Acceptor in SiC - Localization versus Effective Mass Theory (2004) (5)
- Structural Evolution of Cu/ZnO Active Sites: From Reactive Environment to Ultrahigh Vacuum (2014) (5)
- Theoretical Studies on Defects in SiC (1997) (5)
- Structure formation in low-energy methyl radical collisions onto diamond (100): an MD study (1996) (5)
- Activity and Mechanism Mapping of Photocatalytic NO2 Conversion on the Anatase TiO2(101) Surface. (2021) (5)
- Global optimization of silicon nanoclusters (2004) (5)
- Density functional based tight-binding parametrization of hafnium oxide: Simulations of amorphous structures (2018) (5)
- Ab initio, tight-binding and QM/MM calculations of the rhodopsin chromophore in its binding pocket (2004) (5)
- Structural models for the reconstruction of the surface and their relative stabilities (1998) (5)
- Ultrafast Light-Induced Ferromagnetic State in Transition Metal Dichalcogenides Monolayers. (2022) (5)
- Germanium-hydrogen pairs in silicon (2003) (5)
- Line width of magnetic excitations in the cubic Laves-Phase compounds PrNi2, PrAl2 (1983) (5)
- Dislocation Structures in Diamond: Density-Functional Based Modelling and High-Resolution Electron Microscopy (2004) (5)
- Size and composition dependent electronic and optical properties of GaxAl1−xAs and AlxGa1−xAs alloyed nanocrystals (2009) (5)
- Silicon-carbon nanocomposites: Theoretical investigations (2010) (5)
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- Hydrogen Storage in Single-Walled and Multi-Walled Carbon Nanotubes (1999) (4)
- Revealing generation, migration, and dissociation of electron-hole pairs and current emergence in an organic photovoltaic cell (2021) (4)
- Theoretical prediction of carbon dioxide reduction to methane at coordinatively unsaturated ferric site in the presence of Cu impurities. (2014) (4)
- Theory of Ga, N and H terminated GaN (0001)/(0001) surfaces (1997) (4)
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- Predictive Theoretical Model for the Selective Electroreduction of Nitrate to Ammonia. (2022) (4)
- A parallel code for a self-consistent charge density functional based tight binding method: Total energy calculations for extended systems (1999) (4)
- The Mechanism of Interface State Passivation by NO (2007) (4)
- Influence of Oxygen on the Absorption of Silicon Carbide Nanoparticles (2011) (4)
- Hybrid Density-Functional Theory Calculations of Electronic and Optical Properties of Mercaptocarboxylic Acids on ZnO(101̅0) Surfaces (2018) (4)
- Electronic structure of gadolinium complexes in ZnO in the GW approximation (2017) (4)
- Mechanism for dicarbon defect formation in AlAs and GaAs (1999) (4)
- The spectral adjustment in nanoscale transport combined with the density functional based tight binding method (2017) (4)
- Electronic Properties and Charge Transfer of Topologically Protected States in Hybrid Bismuthene Layers (2020) (4)
- Robust Giant Magnetoresistance in 2D Van der Waals Molecular Magnetic Tunnel Junctions. (2021) (4)
- Dephasing in a Molecular Junction Viewed from a Time-Dependent and a Time-Independent Perspective (2019) (4)
- Magnetic Moment of Iron Clusters with 109, 110, 111, and 147 Atoms (2007) (4)
- Resonant Raman Spectroscopy of Organic Semiconductors (2000) (4)
- Modelling electron energy-loss spectra of dislocations in silicon and diamond (2001) (4)
- The formation of nanopipes caused by donor impurities in GaN: A theoretical study for the case of oxygen (1999) (4)
- Vibronic dephasing model for coherent-to-incoherent crossover in DNA (2018) (4)
- Electron Transport Suppression from Tip-π State Interaction on Si(100)-2 × 1 Surfaces. (2011) (4)
- Activation mechanism of carbon monoxide on α-Fe2O3 (0001) surface studied by using first principle calculations (2012) (3)
- Quantum mechanical and molecular mechanical simulation approaches bridging length and time scales for simulation of interface reactions in realistic environments (2009) (3)
- Irradiation Experiment Revisited – Stability and Positron Lifetime of Large Vacancy Clusters in Silicon (2001) (3)
- Charge-doping-induced phase transitions in hydrogenated and fluorinated graphene (2013) (3)
- Optically and Electrically Controllable Adatom Spin-orbital Dynamics in Transition Metal Dichalcogenides. (2017) (3)
- Control of Hot Carrier Cooling in Lead Halide Perovskites by Point Defects. (2022) (3)
- Extended defects in GaN: A theoretical study (1998) (3)
- Atomistic simulation of the bombardment process during the BEN phase of chemical vapor deposition (CVD) of diamond (2002) (3)
- Residual stresses modelled by MD simulation applied to PVD DC sputter deposition (2005) (3)
- Electrical Conductivity in the Hubbard Model Using the Functional Integral Technique (1976) (3)
- Koopmans-compliant screened exchange potential with correct asymptotic behavior for semiconductors (2019) (3)
- The dielectric response of low-k interlayer dielectric material characterized by electron energy loss spectroscopy (2014) (3)
- Theoretical Study of Antisite Aggregation in α-SiC (2003) (3)
- Diamond {111} Surface: Graphitization or Reconstruction? (1995) (3)
- Using DFTB to Model Photocatalytic Anatase–Rutile TiO2 Nanocrystalline Interfaces and Their Band Alignment (2021) (3)
- Molecular dynamics simulation of impurities in nanocrystalline diamond grain boundaries (1999) (3)
- Magnetic Behaviour of the s—f Two-Band Hubbard Model (1978) (3)
- Point Defects and their Aggregation in Silicon Carbide (2007) (3)
- Doped Nanoparticles: Evidence for Fe2+ in Wurtzite Coordination: Iron Doping Stabilizes ZnO Nanoparticles (Small 20/2011) (2011) (3)
- Chapter 8 The gDFTB tool for molecular electronics (2007) (3)
- First-principles prediction of infrared phonon and dielectric function in biaxial hyperbolic van der Waals crystal α-MoO3. (2021) (3)
- Reversibly Tuning the Optical Properties of Defective Transition‐Metal Dichalcogenide Monolayers (2021) (3)
- Dynamical evolution of the Schottky barrier as a determinant contribution to electron-hole pair stabilization and photocatalysis of plasmon-induced hot carriers. (2022) (3)
- Functionalization of ZnO surfaces with organic molecules (2012) (3)
- Nitrogen-Vacancy Complexes in SiC – Final Annealing Products of the Silicon Vacancy? (2003) (2)
- Anomalously Isotropic Electron Transport and Weak Electron-Phonon Interactions in Hexagonal Noble Metals. (2022) (2)
- Permutation-invariant collective variable to track and drive vacancy dynamics in simulations of solids (2013) (2)
- Influence of the growth-surface on the incorporation of phosphorus in SiC (2005) (2)
- Heat dissipation and non-equilibrium phonon distributions in molecular devices (2007) (2)
- Identification of the Nitrogen Interstitial as Origin of the 3.1 eV Photoluminescence Band in Hexagonal Boron Nitride (2021) (2)
- Exploring Surface Effects in Co Doped ZnO Nanowires With Hybrid‐Density Functional Theory (2018) (2)
- Quantum Coherences as a Thermodynamic Potential (2019) (2)
- Electrical Activity of Isolated Oxygen Defects in SiC (2001) (2)
- Dynamic Simulation of the Migration of Oxygen Vacancy Defects in Rutile TiO 2 (2012) (2)
- The mechanism of defect creation and passivation at the SiC/SiO2 interface (2008) (2)
- Fano Resonance and Incoherent Interlayer Excitons in Molecular van der Waals Heterostructures. (2021) (2)
- Reconstruction of Nonpolar Gan Surfaces (1996) (2)
- The effect of charge on kink migration at 90° partial dislocations in SiC (2005) (2)
- Control of Polaronic Behavior and Carrier Lifetimes via Metal and Anion Alloying in Chalcogenide Perovskites. (2022) (2)
- Peierls Transition and Fluctuation Conductivity in Thin Lead-Phthalocyanine (PbPc) Films (1985) (2)
- Electron-phonon scattering in molecular wires (2004) (2)
- Plasmon-Enhanced Exciton Delocalization in Squaraine-Type Molecular Aggregates. (2022) (2)
- Intrinsic defects of GaSe (2020) (2)
- Annealing simulations to determine the matrix interface structure of SiC quantum dots embedded in SiO2 (2010) (2)
- The spin-orbit interaction controls photoinduced interfacial electron transfer in fullerene-perovskite heterojunctions: C60versus C70. (2021) (2)
- Computer Simulation of Materials at Atomic Level: DEAK:COMP.SIMUL.OF MATER. O-BK (2005) (2)
- Transverse electronic transport through nucleobase-pairs of a DNA wire (2022) (2)
- Modeling Fundamental Aspects of the Surface Chemistry of Oxides and their Interactions with Coupling Agents (2005) (2)
- Co-Doping of Er-Doped SiC with Oxygen – A Promising Way Towards Efficient 1540 nm Emission at Room Temperature? (2006) (2)
- Agglomeration of As antisites in As-rich low-temperature GaAs: nucleation without a critical nucleus size. (2005) (2)
- Bonding of hydrogen in crystalline boron nitride (1997) (2)
- Density-Functional Based MD Studies of Low-Energy Atom Collisions onto Diamond and Graphite (1995) (2)
- Obtaining Electronic Properties of Molecules through Combining Density Functional Tight Binding with Machine Learning. (2022) (2)
- Platinum and gold dihydrides in silicon (2003) (2)
- Nonadiabatic molecular dynamics simulations based on time-dependent density functional tight-binding method. (2022) (2)
- Simulations of Inelastic Tunnelling in Molecular Bridges (2006) (2)
- Electronic and Optical Properties of Functionalized GaN‐(10 1¯ 0) Surfaces using Hybrid‐Density Functionals (2018) (2)
- Possibilities and Limits of Decreasing the Gap of Anatase TiO2 by Alloying with Nitrogen (2021) (2)
- Photoinduced charge-transfer in chromophore-labeled gold nanoclusters: quantum evidence of the critical role of ligands and vibronic couplings. (2021) (2)
- Analysis of band-gap formation in squashed arm-chair CNT (2006) (2)
- Ab initio simulation of interface reactions as a foundation of understanding polymorphism (2007) (2)
- (10-10)– and (11-20)–Surfaces in 2H–, 4H– and 6H–SiC (2000) (2)
- Time-Dependent Density Functional Calculations on Hydrogenated Silicon Carbide Nanocrystals (2011) (2)
- Silicon Carbide: A Playground for 1D-Modulation Electronics (2006) (1)
- Molecular dynamics simulations of the tribological behaviour of a water-lubricated amorphous carbon–fluorine PECVD coating (2013) (1)
- A tribute to Thomas Frauenheim (2012) (1)
- Role of External Stimuli in Engineering Magnetic Phases and Real-Time Spin Dynamics of Co/Mn Oxides. (2022) (1)
- Fortnet, a software package for training Behler-Parrinello neural networks (2022) (1)
- Computer assisted simulation and electronical properties of realistic amorphous carbon structures (1991) (1)
- Preface: Focus on Functional Oxides (2014) (1)
- A Hydrogen Storage Mechanism in Single‐Walled Carbon Nanotubes. (2001) (1)
- Tuning electronic and optical properties of bismuth monolayers by molecular adsorption (2020) (1)
- Tuning Magnetic Anisotropy in Two-Dimensional Metal-Semiconductor Janus van der Waals Heterostructures. (2021) (1)
- Light Absorption of Contacted Molecules: Insights and Impediments from Atomistic Simulations (2016) (1)
- Density Functional‐Based Tight‐Binding Simulations of Pristine and Aluminum‐Modified Silica (2022) (1)
- Investigation of plasmon relaxation mechanisms using nonadiabatic molecular dynamics. (2022) (1)
- Cover Picture: Fe‐Doped ZnO Nanoparticles: The Oxidation Number and Local Charge on Iron, Studied by 57Fe Mößbauer Spectroscopy and DFT Calculations (Chem. Eur. J. 10/2013) (2013) (1)
- Stability and Reconstruction of, β-SiC (100) Surfaces (1996) (1)
- Multitemperature Modeling of Thermal Transport across a Au–GaN Interface from Ab Initio Calculations (2022) (1)
- Water reactions on reconstructed rutile TiO$_2$: a DFT / DFTB approach (2021) (1)
- Density functional tight binding modeling in the context of ultra-thin SOI MOSFETs (2015) (1)
- The atomic structure of ternary amorphous Ti x Si 1 − x O 2 hybrid oxides (2014) (1)
- Density Functional Based Modelling of 30° Partial Dislocations in SiC (2004) (1)
- Calculation of 29Si Chemical Shifts Using a Density‐Functional Based Tight‐Binding Scheme (2008) (1)
- Molecular-Dynamic Simulations of Structure Formation in Complex Materials (1996) (1)
- Calculation ofthe transitions and migration of nitrogen and vacancy related defects,with implications on the formation of NV centers in bulk diamond (2013) (1)
- Possibility of Doping CuGaSe2 n -Type by Hydrogen (2021) (1)
- Intrinsic Ferroelectric Quantum Spin Hall Insulator in Monolayer Na3Bi with Surface Trimerization. (2022) (1)
- Do we really need configuration interaction theory to understand the negative vacancy in silicon (2001) (1)
- Political changes in East Germany with lasting impact on computer simulations of carbon-based materials (1994) (1)
- Exploring charge density distribution and electronic properties of hybrid organic-germanium layers. (2020) (1)
- GW electronic structure calculations of cobalt defects in ZnO (2020) (1)
- New Pentaoctite Phase of Group‐V Nanostructures (2021) (1)
- Erratum: “Anomalous size dependence of the luminescence in reconstructed silicon nanoparticles” [Appl. Phys. Lett.93, 243120 (2008)] (2009) (1)
- Core structure of dislocations in GaN revealed by transmission electron microscopy (2018) (1)
- Ferroelectric Antiferromagnetic Quantum Anomalous Hall Insulator in TwoDimensional van der Waals Materials (2023) (1)
- Ab Initio Calculation of Shallow Defects: Results for P-Related Donors in SiC (2005) (1)
- Choosing the correct hybrid for defect calculations: A case study on intrinsic carrier trapping in gallium oxide (Conference Presentation) (2019) (1)
- Conduction Electron Effects on Localized Spin Excitations in the RKKY-Theory of Magnetism (1982) (1)
- First-Principles Study of Honeycomb Borophene on the Mo2C Substrate (2022) (1)
- Hydrogen insertion and extraction mechanism in single-walled carbon nanotubes (2002) (1)
- Investigation about the incorporation of hydrogen into amorphous carbon (1994) (1)
- Light-Controlled Ultrafast Magnetic State Transition in Antiferromagnetic-Ferromagnetic van der Waals Heterostructures. (2022) (1)
- Where Would the Electronic States of a Small Graphite-Like Carbon Island Contribute to the SiC/SiO2 Interface State Density Distribution? (2006) (1)
- Theoretical Investigations of the Diffusion of Nitrogen-Pair Defects in Silicon (2005) (1)
- Magnetic structure and lattice deformation in UO2 (1981) (1)
- Group three nitride clusters as promising components for nanoelectronics (2022) (1)
- Structure and electrical activity of rare-earth dopants in selected III-Vs (2003) (1)
- Publisher's Note: “The absorption spectrum of hydrogenated silicon carbide nanocrystals from ab initio calculations” [Appl. Phys. Lett. 96, 051909 (2010)] (2010) (1)
- A Theoretical Approach to Functionalization of Carbon Nanotubes (2001) (1)
- Crystal structure and temperature-dependent properties of Na2H4Ga2GeO8 – a novel gallogermanate (2020) (0)
- Photoinduced Dynamics at the <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:mtext>Water</mml:mtext><mml:mo>/</mml:mo><mml:msub><mml:mrow><mml:mi>TiO</mml:mi></mml:mrow><mml:mrow><mml:mn>2</mml:mn></mml:mrow></mml:msub><mml:mo stretchy="false">(</mml:mo><mml (2023) (0)
- Electronic structure of molecular hydrogen in MoS2 nanopores (2021) (0)
- GW electronic structure calculations of Co doped ZnO (2019) (0)
- Stability of Subnanometer MoS Wires under a Realistic Environment. (2022) (0)
- Covalent functionalization of ZnO nanowires (2011) (0)
- Plasmonic Resonant Intercluster Coulombic Decay (2022) (0)
- Controlling heat and particle currents in nanodevices by quantum observation (2017) (0)
- The Inefficiency of H2-Passivation as a Criterion for the Origin of SiC/SiO2 Deep Interface States - a Theoretical Study (2008) (0)
- Combined experimental and theoretical study of EEL spectroscopy of dislocations in wide band gap semiconductors (2003) (0)
- Theoretical Studies on Defects in SiC (1997) (0)
- Structural and Electrical Properties of Threading Dislocations in GaN (1997) (0)
- Influence of the electron-phonon interactions on the transport properties at the molecular scale (2003) (0)
- Publisher's Note: The absorption spectrum of hydrogenated silicon carbide nanocrystals from ab initio calculations (2010) (0)
- Application of DFTB in molecular electronics (2006) (0)
- Molecular Dynamic Structure Investigations of the Surface Stability and Adsorption of H, H 2 , CH 3 , C 2 H 2 : (100) Diamond (1992) (0)
- Predicting the Lattice Thermal Conductivity in Nitride Perovskite LaWN3 from ab initio Lattice Dynamics (2023) (0)
- O ct 2 01 8 Electronic and optical properties of Mn impurities in ultra-thin ZnO nanowires : insights from density-functional theory (2018) (0)
- Ultrafast nonadiabatic dynamics through an intermolecular conical intersection (2020) (0)
- Title Permittivity of oxidized ultra-thin silicon films from atomisticsimulations (2015) (0)
- TBMaLT, a flexible toolkit for combining tight-binding and machine learning. (2023) (0)
- TiO2 Nanowires as a Wide Bandgap Dirac Material: a numerical study of impurity scattering and Anderson disorder (2014) (0)
- 00 54 v 1 6 O ct 1 99 7 A Study of the affect of N and B doping on the growth of CVD diamond ( 100 ) : H 2 × 1 surfaces (2022) (0)
- New Family of Robust 2D Topological Insulators in van der Waals Heterostructures (2020) (0)
- Effect of Defects in Amorphous Chalcogenides on the Atomic Structure and Localization of Electronic Eigenstates (2004) (0)
- Study of the Crystalline Electric Field in Praseodymium Intermetallics (1982) (0)
- The density of states of ta-C, ta-C:H and a-C:H as determined by X-ray excited photoelectron spectroscopy and molecular dynamics calculation (1996) (0)
- Effect of Orientational Isomerism in Neutral Water Hexamers on Their Thermodynamic Properties and Concentrations in the Gas Phase (2022) (0)
- The Shape Transition in Silicon Clusters (2003) (0)
- ff usion in bare ZnO nanowires (2014) (0)
- Dephasing-controlled particle transport devices (2016) (0)
- O ct 2 00 2 Electronic structure of overstretched DNA (2017) (0)
- Electronic structure of overstretched DNA The Harvard community has made this article openly available. Please share how this access benefits you. Your story matters (2017) (0)
- Self-consistent extension of the Density-Functional based Tight-Binding (DFTB) method (1998) (0)
- Rectangular Tantalum Carbide Halides TaCX (X = Cl, Br, I) monolayer: Novel Large-Gap Quantum Spin Hall Insulator (2016) (0)
- Proton Transport in Functionalized Additives for PEM Fuel Cells: Contributions from Atomistic Simultations (2012) (0)
- Charge Delocalization and Vibronic Couplings in Quadrupolar Squaraine Dyes. (2022) (0)
- Valley physics and anomalous valley Hall effect in single-layer <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"><mml:mrow><mml:mi>h</mml:mi><mml:mtext>−</mml:mtext><mml:mi>M</mml:mi><mml:mi mathvariant="normal">N</mml:mi><mml:mi>X</mml:mi></mml:mrow></mml:math> ( <mml:math xmlns:mml="http (2023) (0)
- Electronic, optical and charge transfer properties of topologically protected states in hybrid bismuthene layers (2019) (0)
- Electronic structure studies of nanocrystalline diamond grain boundaries (1999) (0)
- High Throughput Screening of Transition Metal Binuclear Site for N2 Fixation (2020) (0)
- Electron correlation influenced magnetic phase transitions in f-electron systems (1980) (0)
- Infrared spectroscopic study of the morphology of 3,4,9,10-perylene tetracarboxylic dianhydride films grown on H-passivated Si(111) (2003) (0)
- Pentaoctite phase: A new group V allotrope (2020) (0)
- Computer Simulation of Materials at Atomic Level with CD-ROM (2000) (0)
- Structural and vibrational properties of carbon impurities in crystalline silicon (2001) (0)
- A new type of charged defects in amorphous chalcogenids (2005) (0)
- Enabling deep conversion reactions by weakening molybdenum-oxygen bonds through K+ pre-intercalation (2022) (0)
- Erratum: "DFTB+, a software package for efficient approximate density functional theory based atomistic simulations" [J. Chem. Phys. 152, 124101 (2020)]. (2022) (0)
- Hybrid density-functional theory calculations of electronic and optical properties of mercaptocarboxylic acids on ZnO $(10{\overline 1}0)$ surfaces (2018) (0)
- Identi fi cation of the Nitrogen Interstitial as Origin of the 3.1 eV Photoluminescence Band in Hexagonal Boron Nitride (2021) (0)
- Density-Functional Tight-Binding Parameters for the Simulation of Zirconia Phase Transitions and Oxygen Mobility (2018) (0)
- Structural and electronic properties of Ge-Si, Sn-Si, and Pb-Si dimers on Si(001) from density-functional calculations (2009) (0)
- Atomic level simulation of permittivity of oxidized ultra-thin Si channels (2015) (0)
- Theory of Electron Energy Loss Spectroscopy and its Application to Threading Edge Dislocations in GaN (2001) (0)
- METAL CHALCOGENIDE NANOTUBES - STRUCTURE AND ELECTRONIC PROPERTIES (2000) (0)
- Electric Field-Induced Disorder-Order Transition in Organic Polycrystalline Films of Quasi-One-Dimensional Lead-Phthalocyanine (1984) (0)
- Temperature-induced antiferromagnetic-ferromagnetic phase transition; s-f two-band Hubbard model (1980) (0)
- Four-phonon and electron-phonon scattering effects on thermal properties in two-dimensional 2H-TaS2. (2022) (0)
- Carrier doping-induced strong magnetoelastic coupling in 2D lattice. (2022) (0)
- Phononic thermal transport along graphene grain boundaries (2021) (0)
- Ja n 20 17 Dephasing-Controlled Particle Transport Devices (2018) (0)
- Magnetoelastic Coupling in Hole-doped Two-dimensional \b{eta}-PbO (2021) (0)
- Size of electron polarons in anatase <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"><mml:msub><mml:mi>TiO</mml:mi><mml:mn>2</mml:mn></mml:msub></mml:math> and their role in photocatalysis (2023) (0)
- Nanosession: Ionics ‐ Redox Kinetics, Ion Transport, and Interfaces (2013) (0)
- Theoretical simulation of absorption and emission spectra of silicon nanostructures : From clusters to nanowires (2009) (0)
- Hybrid density-functional theory calculations on surface effects in Co doped ZnO nanowires. (2018) (0)
- Calculating the conductivity of single molecules: Going beyond coherent transport (2006) (0)
- Controlling electronic structure and transport properties of zigzag graphene nanoribbons by mono- and difluorinated edge functionalization (2014) (0)
- Chemical Functionalization of Ultrathin Tin Layers (2021) (0)
- On the sidewall functionalization of carbon nanotubes (2002) (0)
- Ultrafast optically induced magnetic state transition in 2D antiferromagnets (2022) (0)
- Electronic and vibrational spectroscopy of fullerene-based materials (1995) (0)
- Correlations between microstructure and electronic properties in amorphous carbon based materials (1999) (0)
- Effective Doping in Novel sp2 Bonded Carbon Allotropes (2008) (0)
- Ultrafast Dynamics through a Conical Intersection in an Organic Photovoltaic Thin Film Probed by two-Dimensional Electronic Spectroscopy (2019) (0)
- Asymptotically correct screened exchange potential for semiconductors: A Koopman's compliant approach (2019) (0)
- Photoinduced Dynamics at the Water/TiO_{2}(101) Interface. (2023) (0)
- Neutral water clusters in the Earth’s atmosphere: The effect of orientational isomerism on their concentrations and thermodynamic parameters. (2020) (0)
- Influence of porosity and methyl doping inside silica network: An electron diffraction and DFTB analysis (2014) (0)
- Theoretical investigations of the electronic properties of functionalized zinc-oxide nanowires (2014) (0)
- Objective Molecular Dynamics with Self-consistent Charge Density Functional Tight-Binding (SCC-DFTB) Method (2017) (0)
- Impact of vibronic coupling effects on light-driven charge transfer in pyrene-functionalized middle and large-sized metalloid gold nanoclusters from Ehrenfest dynamics. (2021) (0)
- A tight-binding/density functional search for the structures of Ge clusters (2001) (0)
- Proton Conductivity of Aluminium or Sulfonic Acid Functionalized Ordered Mesoporous Silica Materials (2015) (0)
- Atomic level modeling of extremely thin silicon-on-insulator including the silicon dioxide: Electronic structure (2015) (0)
- GW Corrections of Energy Bandgaps for Coherent Transport Across Molecular Junctions (2006) (0)
- Koopman's compliant screened exchange exchange potential with correct asymptomatic behavior for semiconductors (2022) (0)
- physica status solidi Electronic Properties of Defective MoS 2 Monolayers Subject to Mechanical Deformations : A First-Principles Approach (2019) (0)
- Fundamental Limit of Selectivity in Photocatalytic Denitrification over Titania. (2022) (0)
- Effect of interfacial defects on the electronic properties of MoS2 based lateral T–H heterophase junctions (2021) (0)
- Density functional based modelling of 30 degrees partial dislocations in SiC (2004) (0)
- Silicon‐Based Nanotubes: A Theoretical Investigation (2007) (0)
- NO Degradation on the Anatase TiO2 (001) Surface in the Presence of Water (2021) (0)
- Incoherent tunneling and heat dissipation in molecular bridges (2006) (0)
- O ct 2 00 0 G row th of ( 110 ) D iam ond using pure D icarbon (2021) (0)
- Kinetic Monte Carlo Simulation of the Adsorption Competition of Epoxide Components on the Aluminium Oxide Surface (2012) (0)
- Carrier Relaxation and Multiplication in Bi Doped Graphene. (2023) (0)
- Carrier Multiplication in Transition Metal Dichalcogenides Beyond Threshold Limit (2022) (0)
- Title Towards Atomic Level Simulation of Electron Devices Includingthe Semiconductor-Oxide Interface (2014) (0)
- The Structure Of Amorphous Hydrogenated Silicon Carbon Alloys Using X-Ray And Neutron-Scattering And Computer-Simulation - The Effect Of Hydrogen Dilution (1992) (0)
- Molecular Dynamics Study of Plasmon-Mediated Chemical Transformations (2022) (0)
- Reversible tuning the optical properties of defective TMDs monolayers (2020) (0)
- Title : Growth of ( 110 ) diamond using pure dicarbon Year : 2001 Version : Final (2015) (0)
- DFT and Many-Body investigations of functionalized semiconductor nanowire structures (2015) (0)
- Investigation of Crystalline Quartz and Molecular Silicon-Oxygen Compounds with a Simplified LCAO-LDA Method (1995) (0)
- First-Principles Nonequilibrium Green's Function Approach to Energy Conversion in Nanoscale Optoelectronics. (2022) (0)
- Strain engineering of electronic properties of point defects inside MoS$_{2}$ monolayers from first-principles calculations (2019) (0)
- LINE WIDTH OF MAGNETIC EXCITONS IN CUBIC COMPOUNDS OF LAVES PHASES PrAl//2, PrNi//2. (1983) (0)
- Infrared spectroscopic study of the morphology of 3,4,9,10-perylene tetracarboxylic dianhydride films grown on H-passivated Si(111) : Organic-inorganic semiconductor interfaces (2003) (0)
- The influence of an electric field on the mobility in semiconductors (1986) (0)
- Hybrid functionals for periodic systems in the density functional tight-binding method (2023) (0)
- Vibrational Signatures of Diamond Surfaces (1995) (0)
- Insight into the Molecular Mechanism for Enhanced Longevity of Supramolecular Vesicular Photocatalysts. (2023) (0)
- Chemical functionalization, electronic and dielectric properties of hybrid organic-tin layers (2020) (0)
- A permutation invariant collective variable to track and drive vacancy dynamics in solids (2013) (0)
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What Schools Are Affiliated With Thomas Frauenheim?
Thomas Frauenheim is affiliated with the following schools:
