Structure, Properties, and Reactivity of Porphyrins on Surfaces and Nanostructures with Periodic DFT Calculations

The Basics of Electronic Structure Theory for Periodic Systems

(2019) Peter Kratzer et al.   Frontiers in Chemistry

Mechanical behavior of crystalline ionic porphyrins

(2019) Morteza Adinehnia et al.   JOURNAL OF PORPHYRINS AND PHTHALOCYANINES

The Roles of Precursor Conformation and Adatoms in Ullmann Coupling: An Inverted Porphyrin on Cu(111)

(2019) Juan Carlos Moreno-López et al.   CHEMISTRY OF MATERIALS

Effect of Axial Coordination of Iron Porphyrin on Their Nanostructures and Photocatalytic Performance

(2019) Xuemin Tian et al.   CRYSTAL GROWTH & DESIGN

Enhanced photovoltaic performance of dye-sensitized solar cells by the adsorption of Zn-porphyrin dye molecule on TiO2 surfaces

(2019) Yanming Lin et al.   JOURNAL OF ALLOYS AND COMPOUNDS

A nearly perfect spin filter and a spin logic gate based on a porphyrin/graphene hybrid material

(2018) Jing Zeng et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Theoretical investigations on the unsymmetrical effect of β-link Zn–porphyrin sensitizers on the performance for dye-sensitized solar cells

(2018) Miao Xie et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Theoretical investigation on the interaction between RhIII octaethylporphyrin and a graphite basal surface: A comparison study of DFT, DFT-D, and AFM

(2018) Kohei Tada et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Tuning the optoelectronic characteristics of ionic organic crystalline assemblies

(2018) Bryan Borders et al.   Journal of Materials Chemistry C

Band Structures of Periodic Porphyrin Nanostructures

(2018) Victor Posligua et al.   Journal of Physical Chemistry C

Insights on porphyrin-functionalized graphene: Theoretical study of substituent and metal-center effects on adsorption

(2018) Jeremy Touzeau et al.   CHEMICAL PHYSICS LETTERS

Conformational adaptation and manipulation of manganese tetra(4-pyridyl)porphyrin molecules on Cu(111)

(2017) Xianwen Chen et al.   JOURNAL OF CHEMICAL PHYSICS

Adsorption of Prototypical Asphaltenes on Silica: First-Principles DFT Simulations Including Dispersion Corrections

(2017) Arturo Torres et al.   JOURNAL OF PHYSICAL CHEMISTRY B

MOF-Sensitized Solar Cells Enabled by a Pillared Porphyrin Framework

(2017) Erik D. Spoerke et al.   Journal of Physical Chemistry C

Insight into (Co)Pyrphyrin Adsorption on Au(111): Effects of Herringbone Reconstruction and Dynamics of Metalation

(2017) Yeliz Gurdal et al.   Journal of Physical Chemistry C

Single-Molecule Investigations of Conformation Adaptation of Porphyrins on Surfaces

(2017) Qiushi Zhang et al.   Journal of Physical Chemistry Letters

First-principles predictions on charge mobility and half-metallicity in two dimensional metal coordination polyporphyrin sheets

(2017) Bo Zhu et al.   ORGANIC ELECTRONICS

On-Surface Heck Reaction of Aryl Bromides with Alkene on Au(111) with Palladium as Catalyst

(2017) Ke-Ji Shi et al.   ORGANIC LETTERS

Porphyrin-based metal-organic frameworks for solar fuel synthesis photocatalysis: band gap tuning via iron substitutions

(2017) Alex Aziz et al.   Journal of Materials Chemistry A

Direct oxidation of methane to methanol on single-site copper-oxo species of copper porphyrin functionalized graphene: A DFT study

(2017) Thalia Quinn et al.   Molecular Catalysis

Porphyrinoids for Chemical Sensor Applications

(2016) Roberto Paolesse et al.   CHEMICAL REVIEWS

From Chaos to Order: Chain-Length Dependence of the Free Energy of Formation of Meso-tetraalkylporphyrin Self-Assembled Monolayer Polymorphs

(2016) Jeffrey R. Reimers et al.   Journal of Physical Chemistry C

Spin-State Switching of Manganese Porphyrin by Conformational Modification

(2016) Dibyajyoti Ghosh et al.   Journal of Physical Chemistry C

Electronic Structure of Iron Porphyrin Adsorbed to the Pt(111) Surface

(2016) Daniel P. Miller et al.   Journal of Physical Chemistry C

Unusual Bandgap Oscillations in Template-Directed π-Conjugated Porphyrin Nanotubes

(2016) Sarah I. Allec et al.   Journal of Physical Chemistry Letters

Optical charge transfer transitions in supramolecular fullerene and porphyrin compounds

(2016) P. O. Krasnov et al.   JOURNAL OF STRUCTURAL CHEMISTRY

Density functional theory for modelling large molecular adsorbate–surface interactions: a mini-review and worked example

(2016) Jon Paul Janet et al.   MOLECULAR SIMULATION

Porphyrins as Catalysts in Scalable Organic Reactions

(2016) Juan Barona-Castaño et al.   MOLECULES

Metalation of tetraphenylporphyrin with nickel on a TiO2(110)-1 × 2 surface

(2016) Cici Wang et al.   Nanoscale

Surface directed reversible imidazole ligation to nickel(ii) octaethylporphyrin at the solution/solid interface: a single molecule level study

(2016) Goutam Nandi et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

A new class of epitaxial porphyrin metal–organic framework thin films with extremely high photocarrier generation efficiency: promising materials for all-solid-state solar cells

(2016) Jinxuan Liu et al.   Journal of Materials Chemistry A

An atomically thin ferromagnetic half-metallic pyrazine-fused Mn-porphyrin sheet: a slow spin relaxation system

(2016) Sourabh Kumar et al.   Journal of Materials Chemistry C

Comprehensive structure–function correlation of photoactive ionic π-conjugated supermolecular assemblies: an experimental and computational study

(2016) Morteza Adinehnia et al.   Journal of Materials Chemistry C

Photoinduced Charge-Carrier Generation in Epitaxial MOF Thin Films: High Efficiency as a Result of an Indirect Electronic Band Gap?

(2015) Jinxuan Liu et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Theoretical Prediction of a Stable 2D Crystal of Vanadium Porphyrin: A Half-Metallic Ferromagnet

(2015) Harish K. Singh et al.   Journal of Physical Chemistry C

Kinetically Trapped Two-Component Self-Assembled Adlayer

(2015) Abdolreza Jahanbekam et al.   Journal of Physical Chemistry C

Adatoms underneath Single Porphyrin Molecules on Au(111)

(2015) Johannes Mielke et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Hydrogen capture by porphyrins at the TiO2(110) surface

(2015) Giacomo Lovat et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Self-assembly of NiTPP on Cu(111): a transition from disordered 1D wires to 2D chiral domains

(2015) Shadi Fatayer et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Scrutinizing individual CoTPP molecule adsorbed on coinage metal surfaces from the interplay of STM experiment and theory

(2015) Torsten Houwaart et al.   SURFACE SCIENCE

Surface chemistry of porphyrins and phthalocyanines

(2015) J. Michael Gottfried   SURFACE SCIENCE REPORTS

Electronic structure of porphyrin-based metal–organic frameworks and their suitability for solar fuel production photocatalysis

(2015) Said Hamad et al.   Journal of Materials Chemistry A

Control of Single-Molecule Junction Conductance of Porphyrins via a Transition-Metal Center

(2014) Zhen-Fei Liu et al.   NANO LETTERS

Effect of dispersion on surface interactions of cobalt(ii) octaethylporphyrin monolayer on Au(111) and HOPG(0001) substrates: a comparative first principles study

(2014) Bhaskar Chilukuri et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Exchange functional that tests the robustness of the plasmon description of the van der Waals density functional

(2014) Kristian Berland et al.   PHYSICAL REVIEW B

Magnetic Coupling of Porphyrin Molecules Through Graphene

(2013) Christian F. Hermanns et al.   ADVANCED MATERIALS

Magnetic exchange coupling of a synthetic Co(ii)-complex to a ferromagnetic Ni substrate

(2013) Christian Wäckerlin et al.   CHEMICAL COMMUNICATIONS

Porphyrin adsorbed on the (101̄0) surface of the wurtzite structure of ZnO – conformation induced effects on the electron transfer characteristics

(2013) Mika Niskanen et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Magnetic coupling of Fe-porphyrin molecules adsorbed on clean andc(2×2) oxygen-reconstructed Co(100) investigated by spin-polarized photoemission spectroscopy

(2013) A. P. Weber et al.   PHYSICAL REVIEW B

Universality in the low-voltage transport response of molecular wires physisorbed onto graphene electrodes

(2013) V. M. García-Suárez et al.   PHYSICAL REVIEW B

Role of the main adsorption modes in the interaction of the dye [COOH–TPP-Zn(ii)] on a periodic TiO2 slab exposing a rutile (110) surface in a dye-sentized solar cell

(2013) Tatiana Gomez et al.   RSC Advances

cp2k: atomistic simulations of condensed matter systems

(2013) Jürg Hutter et al.   Wiley Interdisciplinary Reviews-Computational Molecular Science

A Water-Stable Porphyrin-Based Metal-Organic Framework Active for Visible-Light Photocatalysis

(2012) Alexandra Fateeva et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Porphyrin-sensitized solar cells

(2012) Lu-Lin Li et al.   CHEMICAL SOCIETY REVIEWS

DFT-D Studies of Single Porphyrin Molecule on Doped Boron Silicon Surfaces

(2012) Khaoula Boukari et al.   CHEMPHYSCHEM

Theoretical Analysis of the Effect of Surface Defects on Porphyrin Adsorption and Self-Assembly on Graphite

(2012) Maria Bassiouk et al.   Journal of Computational and Theoretical Nanoscience

Single Molecule Imaging of Oxygenation of Cobalt Octaethylporphyrin at the Solution/Solid Interface: Thermodynamics from Microscopy

(2012) Benjamin A. Friesen et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Optical response of carbon nanotubes functionalized with (free-base, Zn) porphyrins, and phthalocyanines: A DFT study

(2012) J. D. Correa et al.   PHYSICAL REVIEW B

Organic field-effect transistors based on semiconducting porphyrin single crystals

(2012) Mai Ha Hoang et al.   SYNTHETIC METALS

On-surface coordination chemistry of planar molecular spin systems: novel magnetochemical effects induced by axial ligands

(2012) Christian Wäckerlin et al.   Chemical Science

Porphyrin–Silicon Hybrid Field-Effect Transistor with Individually Addressable Top-gate Structure

(2011) Myeong-Lok Seol et al.   ACS Nano

Understanding the Interaction of the Porphyrin Macrocycle to Reactive Metal Substrates: Structure, Bonding, and Adatom Capture

(2011) Matthew S. Dyer et al.   ACS Nano

Heat-to-Connect: Surface Commensurability Directs Organometallic One-Dimensional Self-Assembly

(2011) Felix Hanke et al.   ACS Nano

Expanded Porphyrins: Intriguing Structures, Electronic Properties, and Reactivities

(2011) Shohei Saito et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

High-efficiency switching effect in porphyrin-ethyne-benzene conjugates

(2011) Yi-Peng An et al.   JOURNAL OF CHEMICAL PHYSICS

Toward Reliable DFT Investigations of Mn-Porphyrins through CASPT2/DFT Comparison

(2011) Mikael Kepenekian et al.   Journal of Chemical Theory and Computation

Structure and Molecule–Substrate Interaction in a Co-octaethyl Porphyrin Monolayer on the Ag(110) Surface

(2011) Mattia Fanetti et al.   Journal of Physical Chemistry C

Functionalization of SiC(110) Surfaces via Porphyrin Adsorption: Ab Initio Results

(2011) Alessandra Catellani et al.   Journal of Physical Chemistry C

The Surface Trans Effect: Influence of Axial Ligands on the Surface Chemical Bonds of Adsorbed Metalloporphyrins

(2011) Wolfgang Hieringer et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Chromium Porphyrin Arrays As Spintronic Devices

(2011) Woo Jong Cho et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Long-range electron tunnelling in oligo-porphyrin molecular wires

(2011) Gita Sedghi et al.   Nature Nanotechnology

Advances and applications in the FIREBALLab initio tight-binding molecular-dynamics formalism

(2011) James P. Lewis et al.   PHYSICA STATUS SOLIDI B-BASIC SOLID STATE PHYSICS

Van der Waals density functionals applied to solids

(2011) Jiří Klimeš et al.   PHYSICAL REVIEW B

Engineering of the electronic structures of metal-porphyrin tapes and metal-hexaphyrin tapes: A first-principles study

(2010) Guohua Gao et al.   CHEMICAL PHYSICS

Unexpected Deformations Induced by Surface Interaction and Chiral Self-Assembly of CoII-Tetraphenylporphyrin (Co-TPP) Adsorbed on Cu(110): A Combined STM and Periodic DFT Study

(2010) Philip Donovan et al.   CHEMISTRY-A EUROPEAN JOURNAL

STM studies on porphyrins

(2010) Joe Otsuki   COORDINATION CHEMISTRY REVIEWS

Porphyrins as molecular electronic components of functional devices

(2010) Matthew Jurow et al.   COORDINATION CHEMISTRY REVIEWS

A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu

(2010) Stefan Grimme et al.   JOURNAL OF CHEMICAL PHYSICS

Indirect Magnetic Coupling of Manganese Porphyrin to a Ferromagnetic Cobalt Substrate

(2010) D. Chylarecka et al.   Journal of Physical Chemistry C

Self-Assembly and Properties of Nonmetalated Tetraphenyl-Porphyrin on Metal Substrates

(2010) Geoffrey Rojas et al.   Journal of Physical Chemistry C

Atomic-Resolution Kinked Structure of an Alkylporphyrin on Highly Ordered Pyrolytic Graphite

(2010) Yiing Chin et al.   Journal of Physical Chemistry Letters

Discriminative Response of Surface-Confined Metalloporphyrin Molecules to Carbon and Nitrogen Monoxide

(2010) Knud Seufert et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Iron porphyrin attached to single-walled carbon nanotubes: Electronic and dynamical properties fromab initiocalculations

(2010) Igor Ruiz-Tagle et al.   PHYSICAL REVIEW B

Site-specific electronic and geometric interface structure of Co-tetraphenyl-porphyrin layers on Ag(111)

(2010) Willi Auwärter 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

Chemical bonding and aromaticity in metalloporphyrins,

(2009) Ferran Feixas et al.   CANADIAN JOURNAL OF CHEMISTRY

Dendrimer Porphyrins and Phthalocyanines

(2009) Wei-Shi Li et al.   CHEMICAL REVIEWS

STM and DFT Investigations of Isolated Porphyrin on a Silicon-Based Semiconductor at Room Temperature

(2009) Mohamed El Garah et al.   CHEMPHYSCHEM

NO adsorption effects on various functional molecular nanowires

(2009) Tien Quang Nguyen et al.   COMPUTATIONAL MATERIALS SCIENCE

Theoretical study of two-dimensionally fused zinc porphyrins: DFT calculations

(2009) Yoichi Yamaguchi   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Tuning the Magnetic Interaction between Manganese Porphyrins and Ferromagnetic Co Substrate through Dedicated Control of the Adsorption

(2009) Md. Ehesan Ali et al.   Journal of Physical Chemistry C

QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials

(2009) Paolo Giannozzi et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Chemical accuracy for the van der Waals density functional

(2009) Jiří Klimeš et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Theoretical studies of chemical functionalization of the (8,0) boron nitride nanotube with various metalloporphyrin MP (M=Fe, Co, Ni, Cu, and Zn) complexes

(2009) Jing-xiang Zhao et al.   MATERIALS CHEMISTRY AND PHYSICS

Length Dependence of Conductance in Aromatic Single-Molecule Junctions

(2009) Su Ying Quek et al.   NANO LETTERS

Density functional theory study of the iron-based porphyrin haem(b) on the Si(111):H surface

(2009) Alex M. P. Sena et al.   PHYSICAL REVIEW B

Nature of the magnetic interaction between Fe-porphyrin molecules and ferromagnetic surfaces

(2009) P.M. Oppeneer et al.   PROGRESS IN SURFACE SCIENCE

Surface-Confined Coordination Chemistry with Porphyrins and Phthalocyanines: Aspects of Formation, Electronic Structure, and Reactivity

(2009) Michael Gottfried et al.   ZEITSCHRIFT FUR PHYSIKALISCHE CHEMIE-INTERNATIONAL JOURNAL OF RESEARCH IN PHYSICAL CHEMISTRY & CHEMICAL PHYSICS

Negative differential resistance behaviors in porphyrin molecular junctions modulated with side groups

(2008) Meng-Qiu Long et al.   APPLIED PHYSICS LETTERS

A High‐Performance Organic Field‐Effect Transistor Based on Platinum(II) Porphyrin: Peripheral Substituents on Porphyrin Ligand Significantly Affect Film Structure and Charge Mobility

(2008) Chi‐Ming Che et al.   Chemistry-An Asian Journal

Accurate solid-state band gaps via screened hybrid electronic structure calculations

(2008) Edward N. Brothers et al.   JOURNAL OF CHEMICAL PHYSICS

Optimization methods for finding minimum energy paths

(2008) Daniel Sheppard et al.   JOURNAL OF CHEMICAL PHYSICS

Functionalization of Single-Walled Carbon Nanotubes with Metalloporphyrin Complexes: A Theoretical Study

(2008) Jing-xiang Zhao et al.   Journal of Physical Chemistry C

Adsorption of diatomic molecules on iron tape-porphyrin: A comparative study

(2008) Tien Quang Nguyen et al.   PHYSICAL REVIEW B

DFT study on the adsorption of NO on iron tape-porphyrin

(2008) Tien Quang Nguyen et al.   SURFACE AND INTERFACE ANALYSIS

Visualizing the Frontier Orbitals of a Conformationally Adapted Metalloporphyrin

(2007) Alexander Weber-Bargioni et al.   CHEMPHYSCHEM