Kristian Sommer Thygesen

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Physics

Kristian Sommer Thygesen's Degrees

PhD Physics University of Copenhagen
Masters Physics University of Copenhagen
Bachelors Physics University of Copenhagen

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Kristian Sommer Thygesen'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

Electronic structure calculations with GPAW: a real-space implementation of the projector augmented-wave method (2010) (1609)
The atomic simulation environment-a Python library for working with atoms. (2017) (1575)
Computational 2D Materials Database: Electronic Structure of Transition-Metal Dichalcogenides and Oxides (2015) (756)
Phonon-limited mobility inn-type single-layer MoS2from first principles (2012) (653)
The Computational 2D Materials Database: High-Throughput Modeling and Discovery of Atomically Thin Crystals (2018) (566)
Electrical conductivity in Li2O2 and its role in determining capacity limitations in non-aqueous Li-O2 batteries. (2011) (484)
Observation of quantum interference in molecular charge transport. (2011) (428)
Graphene on metals: A van der Waals density functional study (2009) (388)
Communications: Elementary oxygen electrode reactions in the aprotic Li-air battery. (2010) (361)
Computational screening of perovskite metal oxides for optimal solar light capture (2012) (299)
The relation between structure and quantum interference in single molecule junctions. (2010) (265)
Localized atomic basis set in the projector augmented wave method (2009) (235)
Electrochemical CO2 and CO reduction on metal-functionalized porphyrin-like graphene (2013) (235)
Acoustic phonon limited mobility in two-dimensional semiconductors: Deformation potential and piezoelectric scattering in monolayer MoS 2 from first principles (2012) (215)
Finite Size Effects in Chemical Bonding: From Small Clusters to Solids (2011) (207)
BANDGAP CALCULATIONS AND TRENDS OF ORGANOMETAL HALIDE PEROVSKITES (2014) (195)
New cubic perovskites for one- and two-photon water splitting using the computational materials repository (2012) (189)
How dielectric screening in two-dimensional crystals affects the convergence of excited-state calculations: Monolayer MoS2 (2013) (176)
Polarization-induced renormalization of molecular levels at metallic and semiconducting surfaces (2009) (174)
Excitons in van der Waals heterostructures: The important role of dielectric screening (2015) (173)
Calculating excitons, plasmons, and quasiparticles in 2D materials and van der Waals heterostructures (2017) (168)
Interlayer Excitons and Band Alignment in MoS2/hBN/WSe2 van der Waals Heterostructures. (2016) (166)
Fully self-consistent GW calculations for molecules (2010) (160)
Self-consistent GW calculations of electronic transport in thiol- and amine-linked molecular junctions (2011) (159)
Dielectric Genome of van der Waals Heterostructures. (2015) (151)
Conserving GW scheme for nonequilibrium quantum transport in molecular contacts (2007) (150)
Renormalization of molecular quasiparticle levels at metal-molecule interfaces: trends across binding regimes. (2008) (148)
Two-Dimensional MXenes as Catalysts for Electrochemical Hydrogen Evolution: A Computational Screening Study (2017) (142)
Dispersive and covalent interactions between graphene and metal surfaces from the random phase approximation. (2011) (141)
DFT+U Study of Polaronic Conduction in Li2O2 and Li2CO3: Implications for Li–Air Batteries (2013) (136)
Simple Screened Hydrogen Model of Excitons in Two-Dimensional Materials. (2015) (130)
New Light‐Harvesting Materials Using Accurate and Efficient Bandgap Calculations (2015) (126)
Quasiparticle GW calculations for solids, molecules, and two-dimensional materials (2013) (121)
Recent progress of the Computational 2D Materials Database (C2DB) (2021) (111)
Linear density response function in the projector augmented wave method: Applications to solids, surfaces, and interfaces (2011) (110)
Engineering covalently bonded 2D layered materials by self-intercalation (2020) (108)
Stretching dependence of the vibration modes of a single-molecule Pt-H2-Pt bridge (2004) (106)
First-principles study of the phonon-limited mobility in n-type single-layer MoS2 (2012) (105)
Electrochemical control of single-molecule conductance by Fermi-level tuning and conjugation switching. (2014) (100)
Molecular transport calculations with Wannier functions (2005) (98)
Dissociation of two-dimensional excitons in monolayer WSe2 (2018) (97)
Electrochemical control of quantum interference in anthraquinone-based molecular switches. (2010) (97)
Stability and Electronic Properties of TiO2 Nanostructures With and Without B and N Doping (2010) (96)
Influence of functional groups on charge transport in molecular junctions. (2008) (95)
Cross-conjugation and quantum interference: a general correlation? (2014) (93)
Defect-Tolerant Monolayer Transition Metal Dichalcogenides. (2016) (92)
Machine learning-based screening of complex molecules for polymer solar cells. (2018) (91)
Benchmark density functional theory calculations for nanoscale conductance. (2007) (89)
Unraveling the acoustic electron-phonon interaction in graphene (2012) (88)
High oscillator strength interlayer excitons in two-dimensional heterostructures for mid-infrared photodetection (2020) (87)
The role of transition metal interfaces on the electronic transport in lithium–air batteries (2011) (83)
Tuning the Schottky Barrier at the Graphene/MoS2 Interface by Electron Doping: Density Functional Theory and Many-Body Calculations (2015) (83)
Nonequilibrium GW approach to quantum transport in nano-scale contacts. (2006) (79)
Density functional theory based screening of ternary alkali-transition metal borohydrides: a computational material design project. (2009) (78)
Renormalization of optical excitations in molecules near a metal surface. (2011) (74)
Sulfide perovskites for solar energy conversion applications: computational screening and synthesis of the selected compound LaYS3 (2017) (72)
Band Gap Tuning and Defect Tolerance of Atomically Thin Two-Dimensional Organic-Inorganic Halide Perovskites. (2016) (72)
Finite-momentum exciton landscape in mono- and bilayer transition metal dichalcogenides (2019) (71)
Layered van der Waals crystals with hyperbolic light dispersion (2017) (69)
Nonlocal screening of plasmons in graphene by semiconducting and metallic substrates: first-principles calculations. (2011) (68)
High throughput computational screening for 2D ferromagnetic materials: the critical role of anisotropy and local correlations (2019) (68)
Nano-imaging of intersubband transitions in van der Waals quantum wells (2018) (67)
Two-Dimensional Metal Dichalcogenides and Oxides for Hydrogen Evolution: A Computational Screening Approach. (2015) (65)
Four-atom period in the conductance of monatomic Al wires. (2003) (63)
Classifying the Electronic and Optical Properties of Janus Monolayers. (2019) (62)
Graphical prediction of quantum interference-induced transmission nodes in functionalized organic molecules. (2011) (62)
Interlayer Excitons with Large Optical Amplitudes in Layered van der Waals Materials. (2018) (60)
Conductance calculations with a wavelet basis set (2003) (60)
Plasmonic eigenmodes in individual and bow-tie graphene nanotriangles (2014) (59)
Quantifying transition voltage spectroscopy of molecular junctions: Ab initio calculations (2010) (59)
Electron transport through an interacting region: The case of a nonorthogonal basis set (2005) (58)
Efficient Charge Separation in 2D Janus van der Waals Structures with Built-in Electric Fields and Intrinsic p–n Doping (2018) (58)
Band structure engineering in van der Waals heterostructures via dielectric screening: the GΔW method (2017) (58)
Stacked Janus Device Concepts: Abrupt pn-Junctions and Cross-Plane Channels. (2018) (58)
Conduction mechanism in a molecular hydrogen contact. (2004) (56)
Partly occupied Wannier functions. (2004) (56)
Single-molecule electrochemical transistor utilizing a nickel-pyridyl spinterface. (2015) (55)
Band structure engineered layered metals for low-loss plasmonics (2017) (55)
Trends in Metal Oxide Stability for Nanorods, Nanotubes, and Surfaces (2010) (54)
Efficient many-body calculations for two-dimensional materials using exact limits for the screened potential: Band gaps of MoS 2 , h -BN, and phosphorene (2015) (53)
Influence of O 2 and N 2 on the conductivity of carbon nanotube networks (2009) (53)
Stability and bandgaps of layered perovskites for one- and two-photon water splitting (2013) (53)
Impact of exchange-correlation effects on the IV characteristics of a molecular junction. (2008) (53)
Probing the local nature of excitons and plasmons in few-layer MoS2 (2017) (52)
Anharmonic stabilization and band gap renormalization in the perovskite CsSnI 3 (2015) (52)
Interlayer Trions in the MoS2/WS2 van der Waals Heterostructure. (2018) (51)
First-principles quantum transport modeling of thermoelectricity in single-molecule nanojunctions with graphene nanoribbon electrodes (2011) (51)
Comparative study of anchoring groups for molecular electronics: structure and conductance of Au–S–Au and Au–NH2–Au junctions (2008) (49)
Forces and conductances in a single-molecule bipyridine junction (2005) (48)
Extending the random-phase approximation for electronic correlation energies: The renormalized adiabatic local density approximation (2012) (48)
Adiabatic-connection fluctuation-dissipation DFT for the structural properties of solids-The renormalized ALDA and electron gas kernels. (2015) (47)
Avoiding pitfalls in the modeling of electrochemical interfaces (2013) (47)
First-principles study of surface plasmons on Ag(111) and H/Ag(111) (2011) (46)
Multiterminal single-molecule–graphene-nanoribbon junctions with the thermoelectric figure of merit optimized via evanescent mode transport and gate voltage (2011) (45)
Dark excitations in monolayer transition metal dichalcogenides (2017) (44)
Electronic shell structure and chemisorption on gold nanoparticles (2011) (44)
Calculated Pourbaix Diagrams of Cubic Perovskites for Water Splitting: Stability Against Corrosion (2014) (43)
Fundamental limitation of electrocatalytic methane conversion to methanol. (2018) (43)
Conductance of sidewall-functionalized carbon nanotubes: universal dependence on adsorption sites. (2008) (43)
Discovering two-dimensional topological insulators from high-throughput computations (2019) (42)
Beyond the random phase approximation: Improved description of short-range correlation by a renormalized adiabatic local density approximation (2013) (42)
High-Throughput Computational Assessment of Previously Synthesized Semiconductors for Photovoltaic and Photoelectrochemical Devices (2018) (42)
Electrical conductivity in Li 2 O 2 and its role in determining capacity limitations in non-aqueous LiO 2 batteries (2012) (42)
Conductance of Conjugated Molecular Wires: Length Dependence, Anchoring Groups, and Band Alignment (2009) (42)
Communication: strong excitonic and vibronic effects determine the optical properties of Li2O2. (2011) (41)
Accurate Ground State Energies of Solids and Molecules from Time Dependent Density Functional Theory (2014) (41)
Direct measurement and modulation of single-molecule coordinative bonding forces in a transition metal complex (2013) (41)
Optical properties of bulk semiconductors and graphene/boron nitride: The Bethe-Salpeter equation with derivative discontinuity-corrected density functional energies (2012) (41)
Benchmark Database of Transition Metal Surface and Adsorption Energies from Many-Body Perturbation Theory. (2018) (39)
Temperature effects on quantum interference in molecular junctions (2014) (38)
Random phase approximation applied to solids, molecules, and graphene-metal interfaces From van der Waals to covalent bonding (2013) (38)
Making the most of materials computations (2016) (37)
Conventional and acoustic surface plasmons on noble metal surfaces: a time-dependent density functional theory study (2012) (37)
VNCB defect as source of single photon emission from hexagonal boron nitride (2020) (37)
Partly occupied Wannier functions: Construction and applications (2005) (36)
Stark shift and electric-field-induced dissociation of excitons in monolayer MoS2 and hBN/MoS2 heterostructures (2016) (35)
Tunable free-electron X-ray radiation from van der Waals materials (2020) (35)
The random phase approximation applied to solids, molecules, and graphene-metal interfaces: From weak to strong binding regimes (2012) (35)
Interference and k-point sampling in the supercell approach to phase-coherent transport (2004) (35)
Controlling Electrical Conductance through a π-Conjugated Cruciform Molecule by Selective Anchoring to Gold Electrodes. (2015) (34)
Towards quantitative accuracy in first-principles transport calculations: The GW method applied to alkane/gold junctions (2011) (34)
Spatially resolved quantum plasmon modes in metallic nano-films from first principles (2012) (34)
Visualizing hybridized quantum plasmons in coupled nanowires: From classical to tunneling regime (2013) (33)
Computational screening of functionalized zinc porphyrins for dye sensitized solar cells. (2013) (32)
Plasmons in metallic monolayer and bilayer transition metal dichalcogenides (2013) (32)
Modeling nanoscale gas sensors under realistic conditions: Computational screening of metal-doped carbon nanotubes (2010) (32)
Energy level alignment and quantum conductance of functionalized metal-molecule junctions: density functional theory versus GW calculations. (2013) (31)
Electrical tuning of optically active interlayer excitons in bilayer MoS2 (2021) (31)
Calculated optical absorption of different perovskite phases (2015) (30)
Exciton ionization in multilayer transition-metal dichalcogenides (2016) (29)
Improving Transition Voltage Spectroscopy of Molecular Junctions (2010) (29)
Controlled generation of luminescent centers in hexagonal boron nitride by irradiation engineering (2021) (28)
Grid-Based Projector Augmented Wave (GPAW) Implementation of Quantum Mechanics/Molecular Mechanics (QM/MM) Electrostatic Embedding and Application to a Solvated Diplatinum Complex. (2017) (28)
Atomic Simulation Recipes – A Python framework and library for automated workflows (2021) (27)
Ab initio nonequilibrium quantum transport and forces with the real-space projector augmented wave method (2012) (26)
Optimizing porphyrins for dye sensitized solar cells using large-scale ab initio calculations. (2014) (26)
Edge effects on optically detected magnetic resonance of vacancy defects in hexagonal boron nitride (2020) (26)
First-principles calculations of graphene nanoribbons in gaseous environments: Structural and electronic properties (2010) (25)
Local Plasmon Engineering in Doped Graphene. (2018) (25)
MyQueue: Task and workflow scheduling system (2020) (25)
Static correlation beyond the random phase approximation: dissociating H2 with the Bethe-Salpeter equation and time-dependent GW. (2013) (24)
Intrinsic Defects in MoS2 Grown by Pulsed Laser Deposition: From Monolayers to Bilayers. (2021) (24)
Finite Bias Calculations to Model Interface Dipoles in Electrochemical Cells at the Atomic Scale (2016) (24)
Magnetoresistance and negative differential resistance in Ni/graphene/Ni vertical heterostructures driven by finite bias voltage: A first-principles study (2012) (23)
Benchmarking GW against exact diagonalization for semiempirical models (2009) (23)
Strain sensitivity of band gaps of Sn-containing semiconductors (2015) (23)
Simple vertex correction improves GW band energies of bulk and two-dimensional crystals (2017) (23)
Electron–phonon interaction and transport properties of metallic bulk and monolayer transition metal dichalcogenide TaS2 (2017) (22)
Plasmons on the edge of MoS 2 nanostructures (2014) (22)
A library of ab initio Raman spectra for automated identification of 2D materials (2020) (21)
Hubbard U-corrected Hamiltonians for non-self-consistent random-phase approximation total energy calculations : a study of ZnS, TiO2, and NiO (2016) (21)
Importance of the Reorganization Energy Barrier in Computational Design of Porphyrin-Based Solar Cells with Cobalt-Based Redox Mediators (2015) (20)
Beyond the RPA and GW methods with adiabatic xc-kernels for accurate ground state and quasiparticle energies (2019) (19)
Electron transport in aPt−CO−Ptnanocontact: Density functional theory calculations (2005) (19)
Potential energy curves of graphene on different metal surfaces from the random phase approximation (2012) (19)
Image-charge-induced localization of molecular orbitals at metal-molecule interfaces: Self-consistent GW calculations (2012) (18)
Efficient Ab Initio Modeling of Dielectric Screening in 2D van der Waals Materials: Including Phonons, Substrates, and Doping (2020) (18)
Enhancing and Controlling Plasmons in Janus MoSSe–Graphene Based van der Waals Heterostructures (2019) (18)
Robust conductance of dumbbell molecular junctions with fullerene anchoring groups. (2011) (18)
An ab initio study of electron transport through nitrobenzene: the influence of leads and contacts (2005) (18)
Bandgap Engineering of Double Perovskites for One- and Two-photon Water Splitting (2013) (17)
Structural and chemical mechanisms governing stability of inorganic Janus nanotubes (2020) (17)
Two-Dimensional Materials with Giant Optical Nonlinearities near the Theoretical Upper Limit. (2020) (17)
Quantum conductance of 4,4-bipyridine molecular junctions : Role of electrode work function and local d band (2008) (15)
Inelastic scattering in metal- H 2 -metal junctions (2009) (15)
Atomically Thin Ordered Alloys of Transition Metal Dichalcogenides: Stability and Band Structures (2016) (15)
Quantitatively accurate calculations of conductance and thermopower of molecular junctions (2013) (15)
Quantum point defects in 2D materials - the QPOD database (2021) (15)
Representing individual electronic states for machine learning GW band structures of 2D materials (2021) (14)
Improved description of metal oxide stability: Beyond the random phase approximation with renormalized kernels (2015) (14)
Band structure of MoSTe Janus nanotubes (2021) (14)
First-principles modelling of scanning tunneling microscopy using non-equilibrium Green’s functions (2010) (14)
Spin-dependent electron-phonon coupling in the valence band of single-layer WS2 (2017) (14)
Reply to comment on ‘The Computational 2D Materials Database: high-throughput modeling and discovery of atomically thin crystals’ (2019) (13)
Anomalous conductance oscillations and half-metallicity in atomic Ag-O chains. (2008) (13)
Limitations of effective medium theory in multilayer graphite/hBN heterostructures (2016) (13)
Unraveling the not-so-large trion binding energy in monolayer black phosphorus (2018) (12)
Effect of edge plasmons on the optical properties of MoS2 monolayer flakes (2017) (12)
Towards fully automatized GW band structure calculations: What we can learn from 60.000 self-energy evaluations (2020) (12)
Designing multifunctional chemical sensors using Ni and Cu doped carbon nanotubes (2010) (11)
Electrically controlled dielectric band gap engineering in a two-dimensional semiconductor (2020) (11)
Dynamical image-charge effect in molecular tunnel junctions: Beyond energy level alignment (2013) (11)
Hot-electron-assisted femtochemistry at surfaces: A time-dependent density functional theory approach (2009) (11)
Accurate ground state- and quasiparticle energies: beyond the RPA and GW methods with adiabatic exchange-correlation kernels (2019) (11)
Combining density functional theory with macroscopic QED for quantum light-matter interactions in 2D materials (2021) (10)
Electron transport in a Pt-CO-Pt nanocontact: Density functional theory calculations (2006) (10)
Engineering Dielectric Screening for Potential-well Arrays of Excitons in 2D Materials. (2020) (9)
Engineering Atomically Sharp Potential Steps and Band Alignment at Solid Interfaces using 2D Janus Layers (2020) (9)
Ab initio calculations of the electronic properties of polypyridine transition metal complexes and their adsorption on metal surfaces in the presence of solvent and counterions. (2011) (9)
Structure of the San Fernando Valley region, California: Implications for seismic hazard and tect (2011) (9)
Design of two-photon molecular tandem architectures for solar cells by ab initio theory† †Electronic supplementary information (ESI) available: Visualizations of molecular orbitals, one-particle mechanisms and a table with Kohn–Sham eigenvalues. See DOI: 10.1039/c4sc03835e (2015) (9)
Strong Plasmon-Phonon Splitting and Hybridization in 2D Materials Revealed through a Self-Energy Approach (2017) (9)
Band-gap engineering of functional perovskites through quantum confinement and tunneling (2015) (9)
Large Excitonic Effects in the Optical Properties of Monolayer MoS2 (2011) (8)
Conductance of quantum spin Hall edge states from first principles: The critical role of magnetic impurities and inter-edge scattering (2020) (8)
Anisotropic properties of monolayer 2D materials: An overview from the C2DB database (2020) (8)
Important role of screening the electron-hole exchange interaction for the optical properties of molecules near metal surfaces (2019) (7)
A Protocol for Fast Prediction of Electronic and Optical Properties of Donor-Acceptor Polymers Using Density Functional Theory and the Tight-Binding Method. (2019) (7)
Multiterminal single-molecule--graphene-nanoribbon thermoelectric devices with gate-voltage tunable figure of merit ZT (2011) (7)
Emergent scale invariance of nonclassical plasmons in graphene nanoribbons (2018) (6)
Hybridization of quantum plasmon modes in coupled nanowires: From the classical to the tunneling regime (2013) (6)
Data-driven discovery of 2D materials by deep generative models (2022) (6)
Anomalous exciton Rydberg series in two-dimensional semiconductors on high- κ dielectric substrates (2020) (5)
Simultaneous description of conductance and thermopower in single-molecule junctions from many-body ab initio calculations (2014) (5)
Role of Long-Range Dispersion Forces in Modeling of MXenes as Battery Electrode Materials (2019) (5)
Acoustic phonon-limited mobility in two-dimensional MoS2: Deformation potential and piezoelectric scattering from first principles (2012) (5)
Publisher's Note: Polarization-induced renormalization of molecular levels at metallic and semiconducting surfaces [Phys. Rev. B 80, 245427 (2009)] (2010) (5)
Corrigendum: High throughput computational screening for 2D ferromagnetic materials: the critical role of anisotropy and local correlations (2D Mater. 6 045018) (2020) (5)
Numerical quality control for DFT-based materials databases (2020) (4)
Computational design of chemical nanosensors: Transition metal doped single-walled carbon nanotubes (2011) (4)
Light‐Harvesting Materials: New Light‐Harvesting Materials Using Accurate and Efficient Bandgap Calculations (Adv. Energy Mater. 2/2015) (2015) (4)
Discovering new two-dimensional topological insulators from computational screening (2018) (4)
Correction to "Two-Dimensional Metal Dichalcogenides and Oxides for Hydrogen Evolution: A Computational Screening Approach". (2015) (3)
Computational Screening of Materials for Water Splitting Applications (2013) (3)
Ultraviolet Mie resonances in computationally discovered boron phosphide nanoparticles (2021) (3)
Edge-dependent reflection and inherited fine structure of higher-order plasmons in graphene nanoribbons (2018) (3)
clean energy materials innovation challenge (2018) (3)
Electron-phonon coupling in the spin-split valence band of single layer WS$_2$ (2017) (3)
Computational High-throughput Screening for Solar Energy Materials (2017) (3)
Dissociation of two-dimensional excitons in monolayer WSe2 (2018) (3)
Excitons in van der Waals Heterostructures: A theoretical study (2016) (3)
Identification of defects responsible for optically detected magnetic resonance in hexagonal boron nitride (2019) (3)
Recent Applications of Sub-20 meV Monochromated STEM-EELS: from Phonon to Core Losses in Real and Momentum Spaces (2016) (2)
Indirect Band Gap Semiconductors for Thin-Film Photovoltaics: High-Throughput Calculation of Phonon-Assisted Absorption. (2022) (2)
Dynamical Image Charge Effect in Electron Tunneling: Beyond Energy Level Alignment (2013) (2)
First Principles Calculations of Electronic Excitations in 2D Materials (2016) (2)
Quasiparticle band structure engineering in van der Waals heterostructures via dielectric screening (2017) (2)
Two-dimensional ferroelectrics from high throughput computational screening (2022) (2)
Efficient $GW$ calculations on two-dimensional materials using accurate long wavelength limit of the screened potential (2015) (2)
A facile strategy for the growth of high-quality tungsten disulfide crystals mediated by oxygen-deficient oxide precursors. (2022) (2)
Carbon nanotubes as heat dissipaters in microelectronics (2013) (2)
Efficient many-body calculations of 2 D materials using exact limits for the screened potential : Band gaps of MoS 2 , hBN , and phosphorene (2018) (2)
Publisher's Note: Optical properties of bulk semiconductors and graphene/boron nitride: The Bethe-Salpeter equation with derivative discontinuity-corrected density functional energies [Phys. Rev. B86, 045208 (2012)] (2012) (2)
Accurate Correlation Energies from a Renormalized Adiabatic Local Density Approximation (2012) (1)
Computational Design of Chemical Nanosensors: Metal Doped Carbon Nanotubes (2010) (1)
Electron transport across a metal/MoS$_2$ interface: dependence on contact area and binding distance (2013) (1)
Reply to: Detectivities of WS2/HfS2 heterojunctions (2022) (1)
Exploring the phonon-assisted excitation mechanism of luminescent centres in hexagonal boron nitride by photoluminescence excitation spectroscopy (2022) (1)
Hundreds of new, stable, one-dimensional materials from a generative machine learning model (2022) (1)
Spread-balanced Wannier functions: Robust and automatable orbital localization (2021) (1)
Computational Discovery and Experimental Demonstration of Boron Phosphide Ultraviolet Nanoresonators (2022) (1)
Finite-size effects in surface chemistry of gold nanoparticles (2011) (1)
Field-induced dissociation of excitons in two-dimensional MoS$_{2}$/hBN heterostructures (2016) (1)
Erratum: Renormalization of Optical Excitations in Molecules Near a Metal Surface [Phys. Rev. Lett.106, 187402 (2011)] (2011) (1)
Correlated electron transport in molecular junctions (2009) (1)
Quality Control of Numerical Settings for DFT Calculations and Materials Databases (2018) (1)
Site-selective chemical control of carbon nanotube conductivity (2008) (1)
WSe2 as Transparent Top Gate for Infrared Near-Field Microscopy. (2022) (1)
Localized Plasmon Response Engineering in B- and N-Doped Graphene (2018) (0)
Sustainable solar fuels and electricity through discovery and prototyping of new materials (2017) (0)
Hubbard U-corrected Hamiltonians for non-self-consistent RPA total energy calculations : a study of ZnS , TiO 2 and NiO (2016) (0)
Electronic excitations in two-dimensional materials and van der Waals heterostructures (2017) (0)
Momentum-Dependent Oscillator Strength Crossover of Excitons and Plasmons in Two-Dimensional PtSe2. (2022) (0)
$WSe_2$ as transparent top gate for near-field experiments (2022) (0)
Predicting the Catalytic Reactions using Random Phase Approximation (2012) (0)
Anomalous Non-Hydrogenic Exciton Series in 2D Materials on High-$\kappa$ Dielectric Substrates. (2020) (0)
Emergent properties of van der Waals bilayers revealed by computational stacking (2023) (0)
Spin coherence times of point defects in two-dimensional materials from first principles (2022) (0)
Localization of Quasiparticle Wavefunctions at Metal-Molecule Interfaces (2012) (0)
A library of ab initio Raman spectra for automated identification of 2D materials (2020) (0)
Ab-initio calculations of quantum light-matter interactions in van der Waals heterostructures (2021) (0)
Exploring and machine learning structural instabilities in 2D materials (2022) (0)
Computational design of molecules for dye sensitized solar cells and nano electronics (2015) (0)
Computational Investigations of the Electronic Transport in Lithium-Air Battery Materials (2012) (0)
First-principles quantum transport modeling of thermoelectricity in single-molecule nanojunctions with graphene nanoribbon electrodes (2012) (0)
Large Band Gap Photoabsorbers for Tandem Water Splitting Devices (2018) (0)
Partially Occupied Wannier Functions and Quantum Transport in Nano-Scale Contacts (2007) (0)
Full Characterization of a Single-Molecule Junction (2004) (0)
First-principles many-body calculations of electronic conduction in thiol- and amine-linked molecules (2011) (0)
Quasi 1D MoS 2 Nanoribbons with Enhanced Edge Nonlinear Response and Photoresponsivity (2023) (0)
Development and testing of new exchange correlation functionals (2014) (0)
Molecules in Real Cavities with Quantum Electroynamical Density Functional Theory (2023) (0)
Absorption versus adsorption: high-throughput computation of impurities in 2D materials (2022) (0)
Computational Modeling of Molecular Junctions: Transport, Structure and Inelastic effects (2009) (0)
Structure Modulation for Bandgap Engineered Vacancy-ordered Cs3Bi2Br9 Perovskite Structures through Copper Alloying (2022) (0)
Spread balanced Wannier functions for robust and automated orbital localization (2021) (0)
S 2 Experimental Details on Synthesis and Characterization of the Compounds General (2013) (0)
Energy Levels of Adsorbed Molecules: Renormalization by Dynamical Screening (2008) (0)
Atomic-scale Modelling of Electro-catalytic Surfaces and Dynamic Electrochemical Interfaces (2016) (0)
Electron transport in molecular junctions (2015) (0)
Characteristics of quantum emitters in hexagonal boron nitride suitable for integration with nanophotonic platforms (2022) (0)
2005 Electron transport in a Pt-CO-Pt nanocontact: First-principles calculations (2022) (0)
Site-selective conductance of sidewall functionalized carbon nanotubes (2008) (0)
Edge effects on optically detected magnetic resonance of vacancy defects in hexagonal boron nitride (2020) (0)
Project description Molecular electronics and optoelectronics 1 (2009) (0)
Static correlation from many-body perturbation theory: The Hubbard dimer (2013) (0)
Copper-substituted incorporation for polytypism and bandgap engineering of MAPbBr3 Perovskite thin films with enhanced Near-Infrared photocurrent-response (2022) (0)
Reduction of Charge Transfer Excitations and Exciton Binding Energies in Molecules at Metal Surfaces: First-Principles Calculations (2011) (0)
Combining experiments on luminescent centres in hexagonal boron nitride with the polaron model and ab initio methods towards the identification of their microscopic origin (2022) (0)
Carbon nanotubes as heat dissipaters in microelectronics (2013) (0)
Spin coherence in 2D materials point defects from first principles (2022) (0)
Computational exfoliation of atomically thin one-dimensional materials with application to Majorana bound states (2022) (0)
(Invited) A Single-Molecule Spin-Based Transistor (2016) (0)
RPA and beyond-RPA total energy methods for strongly and weakly bonded materials (2015) (0)
Engineering covalently bonded 2D layered materials by self-intercalation (2020) (0)
M ay 2 01 3 Quasiparticle GW calculations for solids , molecules and 2 D materials (2013) (0)
Representing individual electronic states in crystals for machine learning quasiparticle band structures (2021) (0)
Excitonic Insulators and Superfluidity in Two-Dimensional Bilayers without External Fields. (2022) (0)
Deep Materials : Perspectives on data-driven materials research (2018) (0)
Signatures of Non-Markovianity in Cavity-QED with Color Centers in 2D Materials (2022) (0)
Shift current photovoltaic efficiency of 2D materials (2023) (0)
Tunable free-electron X-ray radiation from van der Waals materials (2020) (0)
Computational exfoliation of atomically thin 1D materials with application to Majorana bound states (2022) (0)
Author Correction: High oscillator strength interlayer excitons in two-dimensional heterostructures for mid-infrared photodetection (2021) (0)
Orbital resolved electron transport in single molecule contacts (2005) (0)
Layered van der Waals crystals with hyperbolic light dispersion (2017) (0)
Chapter 7: Computational design of chemical nanosensors: Transition metal doped single-walled carbon nanotubes (2021) (0)
Image Charge Effects on Molecular Electronic Levels at Different Surfaces (2009) (0)
Structure and transport properties of atomic chains and molecules (2008) (0)
Incorporating Exchange-Correlation Effects in Quantum Transport through Nano-scale Junctions (2009) (0)
Exciton Superfluidity in 2D Heterostructures from First Principles: The importance of material specific screening (2023) (0)

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