Fullerene size controls the selective complexation of [11]CPP with pristine and endohedral fullerenes

Psi4 1.1: An Open-Source Electronic Structure Program Emphasizing Automation, Advanced Libraries, and Interoperability

(2017) Robert M. Parrish et al.   Journal of Chemical Theory and Computation

Dissecting the concave-convex π-π interaction in corannulene and sumanene dimers: SAPT(DFT) analysis and performance of DFT dispersion-corrected methods

(2017) Enrique M. Cabaleiro-Lago et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

A theoretical study of complexes between fullerenes and concave receptors with interest in photovoltaics

(2017) E. M. Cabaleiro-Lago et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Key Structural Motifs To Predict the Cage Topology in Endohedral Metallofullerenes

(2016) Yang Wang et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Carbon-nanorings ([10]CPP and [6]CPPA) as fullerene (C60 and C70) receptors: a comprehensive dispersion-corrected DFT study

(2016) Iván González-Veloso et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Porphyrins bearing corannulene pincers: outstanding fullerene receptors

(2016) Pablo A. Denis et al.   RSC Advances

A 2:1 Receptor/C60Complex as a Nanosized Universal Joint

(2015) Michael Yanney et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Cycloparaphenylene-Based Ionic Donor-Acceptor Supramolecule: Isolation and Characterization of Li+@C60⊂[10]CPP

(2015) Hiroshi Ueno et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Subphthalocyanines hydrogen bonded capsules featuring norbornadiene tethers: Promising fullerene receptors

(2015) Pablo A. Denis et al.   CHEMICAL PHYSICS LETTERS

Multifunctional π-expanded oligothiophene macrocycles

(2015) Masahiko Iyoda et al.   CHEMICAL SOCIETY REVIEWS

π–π interactions in carbon nanostructures

(2015) Emilio M. Pérez et al.   CHEMICAL SOCIETY REVIEWS

The dynamic, size-dependent properties of [5]–[12]cycloparaphenylenes

(2015) Evan R. Darzi et al.   CHEMICAL SOCIETY REVIEWS

Cycloparaphenylenes and related nanohoops

(2015) Simon E. Lewis   CHEMICAL SOCIETY REVIEWS

Saturn Systems

(2015) Habib U. Rehman et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Nature of Noncovalent Interactions in the [n]Cycloparaphenylene⊃C70 (n = 10, 11, and 12) Host–Guest Complexes: A Theoretical Insight into the Shortest C70–Carbon Nanotube Peapod

(2015) Kun Yuan et al.   Journal of Physical Chemistry C

Theoretical exploration of the nanoscale host–guest interactions between [n]cycloparaphenylenes (n = 10, 8 and 9) and fullerene C60: from single- to three-potential well

(2015) Kun Yuan et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Fullerene recognition with molecular tweezers made up of efficient buckybowls: a dispersion-corrected DFT study

(2015) Daniela Josa et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Size-Selective Complexation and Extraction of Endohedral Metallofullerenes with Cycloparaphenylene

(2014) Yusuke Nakanishi et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Partial Charge Transfer in the Shortest Possible Metallofullerene Peapod, La@C82⊂[11]Cycloparaphenylene

(2014) Takahiro Iwamoto et al.   CHEMISTRY-A EUROPEAN JOURNAL

Interaction between ions and substituted buckybowls: A comprehensive computational study

(2014) Alba Campo-Cacharrón et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Substituted Corannulenes and Sumanenes as Fullerene Receptors. A Dispersion-Corrected Density Functional Theory Study

(2014) Daniela Josa et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Thermodynamics of Host–Guest Interactions between Fullerenes and a Buckycatcher

(2014) Vu H. Le et al.   JOURNAL OF PHYSICAL CHEMISTRY B

A theoretical study on the interaction between well curved conjugated systems and fullerenes smaller than C60or larger than C70

(2014) Pablo A. Denis   JOURNAL OF PHYSICAL ORGANIC CHEMISTRY

Theoretical insights into the host-guest interactions between [6]cycloparaphenyleneacetylene and its anthracene-containing derivative and fullerene C70

(2014) Kun Yuan et al.   JOURNAL OF PHYSICAL ORGANIC CHEMISTRY

A comparative study on the performance of subphthalocyanines and corannulene derivatives as receptors for fullerenes

(2014) Pablo A. Denis   NEW JOURNAL OF CHEMISTRY

Photoinduced Electron Transfer in a Dynamic Supramolecular System with Curved π-Structures

(2014) Shunpei Hitosugi et al.   ORGANIC LETTERS

Ring-annelated corannulenes as fullerene receptors. A DFT-D study

(2014) Daniela Josa et al.   RSC Advances

Electron-rich carbon nanorings as macrocyclic hosts for fullerenes

(2013) Koji Miki et al.   CHEMICAL COMMUNICATIONS

A ‘two-point’ bound zinc porphyrin–zinc phthalocyanine–fullerene supramolecular triad for sequential energy and electron transfer

(2013) Chandra B. KC et al.   CHEMICAL COMMUNICATIONS

Design and characterization of two strong fullerene receptors based on ball–socket interactions

(2013) Pablo A. Denis   CHEMICAL PHYSICS LETTERS

Endohedral Fullerenes

(2013) Alexey A. Popov et al.   CHEMICAL REVIEWS

Size- and Orientation-Selective Encapsulation of C70by Cycloparaphenylenes

(2013) Takahiro Iwamoto et al.   CHEMISTRY-A EUROPEAN JOURNAL

Stability of Isolated-Pentagon-Rule Isomers of Fullerene C76

(2013) Ayrat R. Khamatgalimov et al.   FULLERENES NANOTUBES AND CARBON NANOSTRUCTURES

Self-Assembly, Host–Guest Chemistry, and Photophysical Properties of Subphthalocyanine-Based Metallosupramolecular Capsules

(2013) Irene Sánchez-Molina et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Tridental molecular clip with corannulene pincers: is three better than two?

(2013) Michael Yanney et al.   TETRAHEDRON LETTERS

Molecular bearings of finite carbon nanotubes and fullerenes in ensemble rolling motion

(2013) Hiroyuki Isobe et al.   Chemical Science

Theoretical characterization of existing and new fullerene receptors

(2013) Pablo A. Denis   RSC Advances

Synthesis of Cycloparaphenylenes and Related Carbon Nanorings: A Step toward the Controlled Synthesis of Carbon Nanotubes

(2012) Haruka Omachi et al.   ACCOUNTS OF CHEMICAL RESEARCH

Boron Subphthalocyanines as Organic Electronic Materials

(2012) Graham E. Morse et al.   ACS Applied Materials & Interfaces

Endohedral Metallofullerenes-Filled Fullerene Derivatives towards Multifunctional Reaction Center Mimics

(2012) Marc Rudolf et al.   CHEMISTRY-A EUROPEAN JOURNAL

Bending Benzene: Syntheses of [n]Cycloparaphenylenes

(2012) Elizabeth S. Hirst et al.   JOURNAL OF ORGANIC CHEMISTRY

Buckyplates and Buckybowls: Examining the Effects of Curvature on π–π Interactions

(2012) Matthew R. Kennedy et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Where to bind in buckybowls? The dilemma of a metal ion

(2012) Dolly Vijay et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Gram-scale synthesis and crystal structures of [8]- and [10]CPP, and the solid-state structure of C60@[10]CPP

(2012) Jianlong Xia et al.   Chemical Science

A Porphyrin-Fullerene Dyad with a Supramolecular “Double-Cable” Structure as a Novel Electron Acceptor for Bulk Heterojunction Polymer Solar Cells

(2011) Chien-Lung Wang et al.   ADVANCED MATERIALS

Size-Selective Encapsulation of C60 by [10]Cycloparaphenylene: Formation of the Shortest Fullerene-Peapod

(2011) Takahiro Iwamoto et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Convex–concave stacking of curved conjugated networks: Benchmark calculations on the corannulene dimer

(2011) Tomasz Janowski et al.   CHEMICAL PHYSICS LETTERS

Large-scale symmetry-adapted perturbation theory computations via density fitting and Laplace transformation techniques: Investigating the fundamental forces of DNA-intercalator interactions

(2011) Edward G. Hohenstein et al.   JOURNAL OF CHEMICAL PHYSICS

NCIPLOT: A Program for Plotting Noncovalent Interaction Regions

(2011) Julia Contreras-García et al.   Journal of Chemical Theory and Computation

Effect of the damping function in dispersion corrected density functional theory

(2011) Stefan Grimme et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

DFT Study of the Interaction between Alkaline Cations and Molecular Bowls Derived from Fullerene

(2011) Jorge A. Carrazana-García et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Interaction between anions and substituted molecular bowls

(2011) Patxi García-Novo et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Density functional theory with London dispersion corrections

(2011) Stefan Grimme   Wiley Interdisciplinary Reviews-Computational Molecular Science

Energy decomposition analysis

(2011) Moritz von Hopffgarten et al.   Wiley Interdisciplinary Reviews-Computational Molecular Science

Density fitting and Cholesky decomposition approximations in symmetry-adapted perturbation theory: Implementation and application to probe the nature of π-π interactions in linear acenes

(2010) Edward G. Hohenstein et al.   JOURNAL OF CHEMICAL PHYSICS

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

Revealing Noncovalent Interactions

(2010) Erin R. Johnson et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Theoretical Studies on the Structures and Strain Energies of Cycloparaphenylenes

(2010) Yasutomo Segawa et al.   ORGANIC LETTERS

EPR spectrum of the Y@C82 metallofullerene isolated in solid argon matrix: hyperfine structure from EPR spectroscopy and relativistic DFT calculations

(2010) Eugenii Ya. Misochko et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Inclusion complexes of buckycatcher with C60 and C70

(2010) Christian Mück-Lichtenfeld et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Charge-transfer in Symmetry-Adapted Perturbation Theory

(2009) Anthony J. Stone et al.   CHEMICAL PHYSICS LETTERS

Bonding in Endohedral Metallofullerenes as Studied by Quantum Theory of Atoms in Molecules

(2009) Alexey A. Popov  et al.   CHEMISTRY-A EUROPEAN JOURNAL

Synthesis, Characterization, and Theory of [9]-, [12]-, and [18]Cycloparaphenylene: Carbon Nanohoop Structures

(2008) Ramesh Jasti et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Computational characterization and modeling of buckyball tweezers: density functional study of concave–convex π⋯π interactions

(2008) Yan Zhao et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS