Mixed-dimensional van der Waals heterostructures
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August 2016 |
Molecular-Scale Characterization of Photoinduced Charge Separation in Mixed-Dimensional InSe–Organic van der Waals Heterostructures
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February 2020 |
Hybrid functionals based on a screened Coulomb potential
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May 2003 |
Outer-valence Electron Spectra of Prototypical Aromatic Heterocycles from an Optimally Tuned Range-Separated Hybrid Functional
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April 2014 |
A data ecosystem to support machine learning in materials science
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October 2019 |
Dielectric-dependent hybrid functionals for heterogeneous materials
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July 2019 |
QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials
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September 2009 |
Control of Single-Molecule Junction Conductance of Porphyrins via a Transition-Metal Center
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August 2014 |
Dielectric Genome of van der Waals Heterostructures
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June 2015 |
Theory of neutral and charged excitons in monolayer transition metal dichalcogenides
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July 2013 |
Review Article: Structures of phthalocyanine molecules on surfaces studied by STM
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December 2012 |
Optimally tuned functionals improving the description of optical and electronic properties of the phthalocyanine molecule
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February 2017 |
Intrinsic dielectric properties of phthalocyanine crystals: An ab initio investigation
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April 2007 |
Comparing time-dependent density functional theory with many-body perturbation theory for semiconductors: Screened range-separated hybrids and the plus Bethe-Salpeter approach
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June 2019 |
Electronic structure of copper phthalocyanine from calculations
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November 2011 |
Dielectric screening by 2D substrates
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June 2019 |
Accurate Molecular Van Der Waals Interactions from Ground-State Electron Density and Free-Atom Reference Data
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February 2009 |
Photoelectron spectroscopy of phthalocyanine vapors
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March 1979 |
Self-Assembly and Orbital Imaging of Metal Phthalocyanines on a Graphene Model Surface
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June 2014 |
Energy level alignment at molecule-metal interfaces from an optimally tuned range-separated hybrid functional
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March 2017 |
Reliable Prediction of Charge Transfer Excitations in Molecular Complexes Using Time-Dependent Density Functional Theory
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March 2009 |
New Basis Set Exchange: An Open, Up-to-Date Resource for the Molecular Sciences Community
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October 2019 |
Electronic structure of Si(111)-bound alkyl monolayers: Theory and experiment
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October 2006 |
Electronic Coupling in Metallophthalocyanine–Transition Metal Dichalcogenide Mixed-Dimensional Heterojunctions
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March 2019 |
Large excitonic effects in monolayers of molybdenum and tungsten dichalcogenides
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September 2012 |
NWChem: A comprehensive and scalable open-source solution for large scale molecular simulations
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September 2010 |
Excitonic and nonlinear-optical properties of dielectric quantum-well structures
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December 1989 |
Optically Active Porphyrin and Phthalocyanine Systems
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May 2016 |
Doping-induced realignment of molecular levels at organic–organic heterojunctions
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June 2006 |
Advances in Phthalocyanine Compounds and their Photochemical and Electrochemical Properties
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May 2018 |
Gap renormalization of molecular crystals from density-functional theory
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August 2013 |
Transferable screened range-separated hybrids for layered materials: The cases of and h-BN
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August 2019 |
Renormalization of Molecular Electronic Levels at Metal-Molecule Interfaces
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November 2006 |
Quantitative Current–Voltage Characteristics in Molecular Junctions from First Principles
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February 2012 |
Self-Aligned van der Waals Heterojunction Diodes and Transistors
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January 2018 |
The PseudoDojo: Training and grading a 85 element optimized norm-conserving pseudopotential table
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May 2018 |
Modulating Electronic and Optical Properties of Monolayer MoS 2 Using Nonbonded Phthalocyanine Molecules
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January 2017 |
Hybrid, Gate-Tunable, van der Waals p–n Heterojunctions from Pentacene and MoS 2
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December 2015 |
Valence electronic structure of cobalt phthalocyanine from an optimally tuned range-separated hybrid functional
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July 2017 |
Influence of the exchange screening parameter on the performance of screened hybrid functionals
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December 2006 |
GW 100: Benchmarking G 0 W 0 for Molecular Systems
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November 2015 |
Monolayer MoS2 Bandgap Modulation by Dielectric Environments and Tunable Bandgap Transistors
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July 2016 |
Quasiparticle band structures and optical properties of strained monolayer MoS and WS
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April 2013 |
Length Dependence of Conductance in Aromatic Single-Molecule Junctions
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November 2009 |
Emerging Device Applications for Semiconducting Two-Dimensional Transition Metal Dichalcogenides
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January 2014 |
Unoccupied electronic states of 3d-transition metal phthalocyanines (MPc: M=Mn, Fe, Co, Ni, Cu and Zn) studied by inverse photoemission spectroscopy
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December 2001 |
Theory of Covalent Adsorbate Frontier Orbital Energies on Functionalized Light-Absorbing Semiconductor Surfaces
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May 2013 |
Optical Spectrum of : Many-Body Effects and Diversity of Exciton States
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November 2013 |
Tuned and screened range-separated hybrid density functional theory for describing electronic and optical properties of defective gallium nitride
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June 2020 |
Large-Area, Low-Voltage, Antiambipolar Heterojunctions from Solution-Processed Semiconductors
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December 2014 |
Barrier Formation at Organic Interfaces in a Cu(100)-benzenethiolate-pentacene Heterostructure
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January 2008 |
Fundamental Gaps in Finite Systems from Eigenvalues of a Generalized Kohn-Sham Method
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December 2010 |
Porphyrins and phthalocyanines in solar photovoltaic cells
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September 2010 |
Quasiparticle band structure calculation of monolayer, bilayer, and bulk MoS
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May 2012 |
Fundamental and excitation gaps in molecules of relevance for organic photovoltaics from an optimally tuned range-separated hybrid functional
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August 2011 |
Electronic structure of CoPc adsorbed on Ag(100): Evidence for molecule-substrate interaction mediated by Co 3 orbitals
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February 2013 |
Environmentally sensitive theory of electronic and optical transitions in atomically thin semiconductors
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January 2018 |
Quantum confinement and dielectric profiles of colloidal nanoplatelets of halide inorganic and hybrid organic–inorganic perovskites
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January 2016 |
Implementation and Validation of Fully Relativistic GW Calculations: Spin–Orbit Coupling in Molecules, Nanocrystals, and Solids
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July 2016 |
High dielectric constant oxides
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December 2004 |
Photoionization cross-section weighted DFT simulations as promising tool for the investigation of the electronic structure of open shell metal-phthalocyanines
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February 2011 |
Electronic Structure of Metallophthalocyanines, MPc (M = Fe, Co, Ni, Cu, Zn, Mg) and Fluorinated MPc
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May 2021 |
Excitation Gaps of Finite-Sized Systems from Optimally Tuned Range-Separated Hybrid Functionals
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April 2012 |
The Materials Data Facility: Data Services to Advance Materials Science Research
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July 2016 |
Reliable Energy Level Alignment at Physisorbed Molecule–Metal Interfaces from Density Functional Theory
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March 2015 |
The density functional formalism, its applications and prospects
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July 1989 |
Excited-State Charge Transfer Enabling MoS 2 /Phthalocyanine Photodetectors with Extended Spectral Sensitivity
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January 2020 |