Electronic Structure of Metallophthalocyanines, MPc (M = Fe, Co, Ni, Cu, Zn, Mg) and Fluorinated MPc

Molecular-Scale Characterization of Photoinduced Charge Separation in Mixed-Dimensional InSe–Organic van der Waals Heterostructures

(2020) Shaowei Li et al.   ACS Nano

Collective Dipole‐Dominated Doping of Monolayer MoS 2 : Orientation and Magnitude Control via the Supramolecular Approach

(2020) Ye Wang et al.   ADVANCED FUNCTIONAL MATERIALS

Spin-Dependent Tunneling Barriers in CoPc/VSe2 from Many-Body Interactions

(2020) Runrun Xu et al.   Journal of Physical Chemistry Letters

Electronic Coupling in Metallophthalocyanine–Transition Metal Dichalcogenide Mixed-Dimensional Heterojunctions

(2019) Samuel H. Amsterdam et al.   ACS Nano

Molecular-Orientation-Dependent Interfacial Charge Transfer in Phthalocyanine/MoS2 Mixed-Dimensional Heterojunctions

(2019) Suyog Padgaonkar et al.   Journal of Physical Chemistry C

Effect of the Interfacial Energy Landscape on Photoinduced Charge Generation at the ZnPc/MoS2 Interface

(2019) Tika R. Kafle et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Large Band Edge Tunability in Colloidal Nanoplatelets

(2019) Qunfei Zhou et al.   NANO LETTERS

New Basis Set Exchange: An Open, Up-to-Date Resource for the Molecular Sciences Community

(2019) Benjamin P. Pritchard et al.   Journal of Chemical Information and Modeling

A new generation of effective core potentials from correlated calculations: 4s and 4p main group elements and first row additions

(2019) Guangming Wang et al.   JOURNAL OF CHEMICAL PHYSICS

Van der Waals Coupled Organic Molecules with Monolayer MoS2 for Fast Response Photodetectors with Gate-Tunable Responsivity

(2018) Yu Huang et al.   ACS Nano

Quantitative Prediction of Optical Absorption in Molecular Solids from an Optimally Tuned Screened Range-Separated Hybrid Functional

(2018) Arun K. Manna et al.   Journal of Chemical Theory and Computation

A new generation of effective core potentials from correlated calculations: 3d transition metal series

(2018) Abdulgani Annaberdiyev et al.   JOURNAL OF CHEMICAL PHYSICS

Valence electronic structure of cobalt phthalocyanine from an optimally tuned range-separated hybrid functional

(2017) Iulia Emilia Brumboiu et al.   JOURNAL OF CHEMICAL PHYSICS

Optimally tuned functionals improving the description of optical and electronic properties of the phthalocyanine molecule

(2017) Tamires Lima Pereira et al.   JOURNAL OF MOLECULAR MODELING

Influence of Electron Correlation on the Electronic Structure and Magnetism of Transition-Metal Phthalocyanines

(2016) Iulia Emilia Brumboiu et al.   Journal of Chemical Theory and Computation

Mixed-dimensional van der Waals heterostructures

(2016) Deep Jariwala et al.   NATURE MATERIALS

Phthalocyanine-Based Organic Thin-Film Transistors: A Review of Recent Advances

(2015) Owen A. Melville et al.   ACS Applied Materials & Interfaces

Reliable Energy Level Alignment at Physisorbed Molecule–Metal Interfaces from Density Functional Theory

(2015) David A. Egger et al.   NANO LETTERS

Outer-valence Electron Spectra of Prototypical Aromatic Heterocycles from an Optimally Tuned Range-Separated Hybrid Functional

(2014) David A. Egger et al.   Journal of Chemical Theory and Computation

Advances in molecular quantum chemistry contained in the Q-Chem 4 program package

(2014) Yihan Shao et al.   MOLECULAR PHYSICS

Electronic structure of CoPc adsorbed on Ag(100): Evidence for molecule-substrate interaction mediated by Co 3dorbitals

(2013) E. Salomon et al.   PHYSICAL REVIEW B

Review Article: Structures of phthalocyanine molecules on surfaces studied by STM

(2013) Yongfeng Wang et al.   AIP Advances

Importance of semicore states in GW calculations for simulating accurately the photoemission spectra of metal phthalocyanine molecules

(2012) P. Umari et al.   JOURNAL OF CHEMICAL PHYSICS

Excitation Gaps of Finite-Sized Systems from Optimally Tuned Range-Separated Hybrid Functionals

(2012) Leeor Kronik et al.   Journal of Chemical Theory and Computation

Accurate molecular structure of nickel phthalocyanine (NiN8C32H16): Gas-phase electron diffraction and quantum-chemical calculations

(2012) Natalya V. Tverdova et al.   JOURNAL OF MOLECULAR STRUCTURE

Fluorinated Copper Phthalocyanine Nanowires for Enhancing Interfacial Electron Transport in Organic Solar Cells

(2012) Seok Min Yoon et al.   NANO LETTERS

Hot charge-transfer excitons set the time limit for charge separation at donor/acceptor interfaces in organic photovoltaics

(2012) Askat E. Jailaubekov et al.   NATURE MATERIALS

Electronic and magnetic properties of molecule-metal interfaces: Transition-metal phthalocyanines adsorbed on Ag(100)

(2012) A. Mugarza et al.   PHYSICAL REVIEW B

Photoionization cross-section weighted DFT simulations as promising tool for the investigation of the electronic structure of open shell metal-phthalocyanines

(2011) Michael Vogel et al.   ANALYTICAL AND BIOANALYTICAL CHEMISTRY

Electronic structure of copper phthalocyanine fromG0W0calculations

(2011) Noa Marom et al.   PHYSICAL REVIEW B

Fundamental and excitation gaps in molecules of relevance for organic photovoltaics from an optimally tuned range-separated hybrid functional

(2011) Sivan Refaely-Abramson et al.   PHYSICAL REVIEW B

NWChem: A comprehensive and scalable open-source solution for large scale molecular simulations

(2010) M. Valiev et al.   COMPUTER PHYSICS COMMUNICATIONS

Controlling the Magnetic Properties of a Single Phthalocyanine Molecule through its Strong Coupling with the GaAs Surface

(2010) G. Mattioli et al.   Journal of Physical Chemistry Letters

Metal-phthalocyanine chains on the Au(110) surface: Interaction states versusd-metal states occupancy

(2010) Pierluigi Gargiani et al.   PHYSICAL REVIEW B

Fundamental Gaps in Finite Systems from Eigenvalues of a Generalized Kohn-Sham Method

(2010) Tamar Stein et al.   PHYSICAL REVIEW LETTERS

Accurate molecular structure of copper phthalocyanine (CuN8C32H16) determined by gas-phase electron diffraction and quantum-chemical calculations

(2010) N. V. Tverdova et al.   STRUCTURAL CHEMISTRY

Reliable Prediction of Charge Transfer Excitations in Molecular Complexes Using Time-Dependent Density Functional Theory

(2009) Tamar Stein et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Density functional theory of transition metal phthalocyanines, I: electronic structure of NiPc and CoPc—self-interaction effects

(2008) Noa Marom et al.   APPLIED PHYSICS A-MATERIALS SCIENCE & PROCESSING

Density functional theory of transition metal phthalocyanines, II: electronic structure of MnPc and FePc—symmetry and symmetry breaking

(2008) Noa Marom et al.   APPLIED PHYSICS A-MATERIALS SCIENCE & PROCESSING

Electronic structure of copper phthalocyanine: A comparative density functional theory study

(2008) Noa Marom et al.   JOURNAL OF CHEMICAL PHYSICS

Changes in the adsorbate dipole layer with changing d-filling of the metal (II) (Co, Ni, Cu) phthalocyanines on Au(111)

(2008) Jie Xiao et al.   JOURNAL OF PHYSICS-CONDENSED MATTER