Theoretical studies on a carbonaceous molecular bearing: association thermodynamics and dual-mode rolling dynamics

Using dispersion-corrected density functional theory to understand supramolecular binding thermodynamics

(2015) Jens Antony et al.   CHEMICAL COMMUNICATIONS

Calculating Electron-Transfer Coupling with Density Functional Theory: The Long-Range-Corrected Density Functionals

(2015) Zhi-Qiang You et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Molecular recognition in curved π-systems: effects of π-lengthening of tubular molecules on thermodynamics and structures

(2015) Taisuke Matsuno et al.   Chemical Science

Understanding Molecular Crystals with Dispersion-Inclusive Density Functional Theory: Pairwise Corrections and Beyond

(2014) Leeor Kronik et al.   ACCOUNTS OF CHEMICAL RESEARCH

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

Hard Numbers for Large Molecules: Toward Exact Energetics for Supramolecular Systems

(2014) Alberto Ambrosetti et al.   Journal of Physical Chemistry Letters

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

(2014) Shunpei Hitosugi et al.   ORGANIC LETTERS

Solid-state structures of peapod bearings composed of finite single-wall carbon nanotube and fullerene molecules

(2014) S. Sato et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Geometric measures of finite carbon nanotube molecules: a proposal for length index and filling indexes

(2014) Taisuke Matsuno et al.   PURE AND APPLIED CHEMISTRY

Benchmarking of London Dispersion-Accounting Density Functional Theory Methods on Very Large Molecular Complexes

(2013) Tobias Risthaus et al.   Journal of Chemical Theory and Computation

Energetics and Electronic Structures of C60Included Within [n]Cyclacene Molecules

(2013) Shota Kigure et al.   JOURNAL OF THE PHYSICAL SOCIETY OF JAPAN

Assessment of Fullerene Derivatives as Rolling Journals in a Finite Carbon Nanotube Bearing

(2013) Shunpei Hitosugi et al.   ORGANIC LETTERS

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

(2013) Hiroyuki Isobe et al.   Chemical Science

Bottom-up synthesis and structures of π-lengthened tubular macrocycles

(2013) Taisuke Matsuno et al.   Chemical Science

Supramolecular Binding Thermodynamics by Dispersion-Corrected Density Functional Theory

(2012) Stefan Grimme   CHEMISTRY-A EUROPEAN JOURNAL

Atropisomerism in a Belt-Persistent Nanohoop Molecule: Rotational Restriction Forced by Macrocyclic Ring Strain

(2012) Shunpei Hitosugi et al.   Chemistry-An Asian Journal

Nanosecond simulations of the dynamics of C60 excited by intense near-infrared laser pulses: Impulsive Raman excitation, rearrangement, and fragmentation

(2012) Naoyuki Niitsu et al.   JOURNAL OF CHEMICAL PHYSICS

First-Principles Modeling of Non-Covalent Interactions in Supramolecular Systems: The Role of Many-Body Effects

(2012) Alexandre Tkatchenko et al.   Journal of Chemical Theory and Computation

Theoretical Investigation of the Structures and Dynamics of Crystalline Molecular Gyroscopes

(2012) Anant Babu Marahatta et al.   Journal of Physical Chemistry C

Bottom-up Synthesis and Thread-in-Bead Structures of Finite (n,0)-Zigzag Single-Wall Carbon Nanotubes

(2012) Shunpei Hitosugi et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

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

Wraparound Hosts for Fullerenes: Tailored Macrocycles and Cages

(2011) David Canevet et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

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

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

Recent Advances in Stereodynamics and Conformational Analysis by Dynamic NMR and Theoretical Calculations

(2010) Daniele Casarini et al.   EUROPEAN JOURNAL OF ORGANIC CHEMISTRY

Implementation and Performance of DFT-D with Respect to Basis Set and Functional for Study of Dispersion Interactions in Nanoscale Aromatic Hydrocarbons

(2010) Roberto Peverati et al.   Journal of Chemical Theory and Computation

Systematic optimization of long-range corrected hybrid density functionals

(2008) Jeng-Da Chai et al.   JOURNAL OF CHEMICAL PHYSICS

Implementation and Performance of DFT-D with Respect to Basis Set and Functional for Study of Dispersion Interactions in Nanoscale Aromatic Hydrocarbons

(2008) Roberto Peverati et al.   Journal of Chemical Theory and Computation

Imaging the passage of a single hydrocarbon chain through a nanopore

(2008) Masanori Koshino et al.   Nature Nanotechnology

Long-range corrected hybrid density functionals with damped atom–atom dispersion corrections

(2008) Jeng-Da Chai et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS