Latest

• Tracking Electron Dynamics of Single Molecules in Scanning Tunneling Microscopy Junctions with Laser Pulses
• Realization of semiconducting layered multiferroic heterojunctions via asymmetrical magnetoelectric coupling
• Revealing generation, migration, and dissociation of electron-hole pairs and current emergence in an organic photovoltaic cell
• Electric Field Tunable Ultrafast Interlayer Charge Transfer in Graphene/WS2 Heterostructure
• Approaching Charge Separation Efficiency to Unity without Charge Recombination
• The spin-orbit interaction controls photoinduced interfacial electron transfer in fullereneperovskite heterojunctions: C60 versus C70
• Two-dimensional magnetic anionic electrons in electrides: generation and manipulation
• Multiscale Quantum Mechanics/Electromagnetics Method for the Simulation of Photovoltaic Devices
• Multiscale Quantum Mechanics/Electromagnetics Method for the Simulation of Photovoltaic Devices
• Controlling the emission frequency of graphene nanoribbon emitters based on spatially excited topological boundary states
• Enhanced photocurrent in heterostructures formed between CH3NH3PbI3 perovskite films and graphdiyne
• Electron-phonon coupling in current-driven single-molecule junctions
• Lattice dynamics of twisted ZnO nanowires under generalized Born–von Karman boundary conditions
• Tunable Photoresponse by Gate Modulation in Bilayer Graphene Nanoribbon Devices
• Coherent real-space charge transport across a donor-acceptor interface mediated by vibronic couplings
• Suppressed Carrier Recombination in Janus MoSSe Bilayer Stacks: A Time-Domain Ab Initio Study
• Serial and parallel spin circuits at the molecular scale with two atomic-vacancies in graphene: Amplification of spin-filtering effect
• The role of isotropic and anisotropic Hubbard corrections for the magnetic ordering and absolute band alignment of hematite α-Fe2O3(0001) surfaces
• Tweaking the electronic and optical properties of α-MoO 3 by sulphur and selenium doping–a density functional theory study
• Controllable Single-Molecule Light Emission by Selective Charge Injection in Scanning Tunneling Microscopy
• First-principles study of mixed cation methylammonium-formamidinium hybrid perovskite
• Theoretical investigation of real-time charge dynamics in open systems coupled to bulk materials
• Roles of chenodeoxycholic acid coadsorbent in anthracene-based dye-sensitized solar cells: a density functional theory study
• Plasmonic circular dichroism of vesicle-like nanostructures by the template-less self-assembly of achiral Janus nanoparticles
• Nanomechanical control of spin current flip using monovacancy graphene
• First-principles study of intrinsic defects in formamidinium lead triiodide perovskite solar cell absorbers
• Approximate DFT-based methods for generating diabatic states and calculating electronic couplings: models of two and more states
• Discriminative modulation of the highest occupied molecular orbital energies of graphene and carbon nanotubes induced by charging
• Enhanced photovoltaic properties induced by ferroelectric domain structures in organometallic halide perovskites
• Rational design and first-principles studies of phenothiazine-based dyes for dye-sensitised solar cells
• Multiscale Study of Plasmonic Scattering and Light Trapping Effect in Silicon Nanowire Array Solar Cells
• Quantum mechanical modeling the emission pattern and polarization of nanoscale light emitting diodes
• Bandgap engineering of GaN nanowires
• Fundamental limitations to plasmonic hot-carrier solar cells
• Quantum mechanical modeling of electron-photon interactions in nanoscale devices
• Toward rational design of catalysts supported on a topological insulator substrate
• Multiscale modeling of plasmon-enhanced power conversion efficiency in nanostructured solar cells
• A variational approach for dissipative quantum transport in a wide parameter space
• Uncovering the veil of the degradation in perovskite CH 3 NH 3 PbI 3 upon humidity exposure: a first-principles study
• Dissipative time-dependent quantum transport theory: quantum interference and phonon induced decoherence dynamics
• Time-dependent density functional theory for open systems with a positivity-preserving decomposition scheme for environment spectral functions
• Multiscale quantum mechanics/electromagnetics method for device simulations
• An approximate framework for quantum transport calculation with model order reduction
• Atomic level modeling of extremely thin silicon-on-insulator MOSFETs including the silicon dioxide: Part I – Electronic Structure
• Model order reduction for quantum transport simulation of band-to-band tunneling devices
• Interference and molecular transport - a dynamical view: time-dependent analysis of disubstituted benzenes
• Quantum-mechanical prediction of nanoscale photovoltaics
• Frequency-domain multiscale quantum mechanics/electromagnetics simulation method
• Time-dependent density functional theory quantum transport simulation in non-orthogonal basis
• Linear-scaling computation of excited states in time-domain
• Gauge-invariant and current-continuous microscopic ac quantum transport theory
• A multi-scale modeling of junctionless field-effect transistors
• Model order reduction for multiband quantum transport simulations and its application to p-type junctionless transistors
• Dissipative time-dependent quantum transport theory
• Time-dependent quantum transport: an efficient method based on Liouville-von-Neumann equation for single-electron density matrix
• Linear-scaling quantum mechanical methods for excited states
• Dynamic multiscale quantum mechanics/electromagnetics simulation method
• First-principles Liouville–von Neumann equation for open systems and its applications
• Communication: Linear-expansion shooting techniques for accelerating self-consistent field convergence
• Time-dependent density functional theory based Ehrenfest dynamics
• Time-dependent versus static quantum transport simulations beyond linear response
• Multiscale quantum mechanics/electromagnetics simulation for electronic devices
• Existence of time-dependent density-functional theory for open electronic systems: Time-dependent holographic electron density theorey
• An efficient method for quantum transport simulations in the time domain
• Time-dependent current distributions of a two-terminal carbon nanotube-based electronic device
• Time-dependent density functional theory for quantum transpor
• Computer simulation of Feynman’s ratchet and pawl system
• Theoretical prediction of topological insulators in thallium-based III-V-VI2 ternary chalcogenides
• Local vibrational excitation through extended electronic states at a germanium surface
• Comment on 'Valence surface electronic states on Ge(001)'
• Dynamic admittance of carbon nanotube-based molecular electronic devices and their equivalent electric circuit
• Linear-scaling time-dependent density-functional tight-binding method for absorption spectra of large systems
• Time-dependent density-functional theory/localized density matrix method for dynamic hyperpolarizabilit
• Time-dependent density-functional theory for open systems
• Maxwell’s demon and smoluchowski’s trap door
• Density matrix based time-dependent density-functional theory and the solution of its linear response in real time domain
• Some recent progresses in density-functional theory: efficiency, accuracy, and applicability
• Linear-scaling quantum mechanical methods for nanoscopic structures
• A tribological study of double-walled and triple-walled carbon nanotube oscillators
• Electronic structure and charge distribution of potassium iodide intercalated single walled carbon nanotubes
• Linear-scaling time-dependent density-functional theory
• Localized-density-matrix implementation of time-dependent density-functional theory