Can a Single Molecule of Water be Completely Isolated Within the Subnano-Space Inside the Fullerene C60Cage? A Quantum Chemical Prospective

Orientational relaxation of water trapped inside C60 fullerenes

(2012) Denis Bucher   CHEMICAL PHYSICS LETTERS

Investigating inclusion complexes using quantum chemical methods

(2012) Mark P. Waller et al.   CHEMICAL SOCIETY REVIEWS

Comparison of Nuclear Spin Relaxation of H2O@C60 and H2@C60 and Their Nitroxide Derivatives

(2012) Yongjun Li et al.   Journal of Physical Chemistry Letters

A Single Water Molecule Trapped Inside Hydrophobic C60

(2011) Carlo Thilgen   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Bond Ellipticity as a Measure of Electron Delocalization in Structure and Reactivity

(2011) Carlos Silva Lopez et al.   CURRENT ORGANIC CHEMISTRY

Small Molecules in C60and C70: Which Complexes Could Be Stabilized?

(2011) Tatiana Korona et al.   Journal of Chemical Theory and Computation

Red- and Blue-Shifted Hydrogen Bonds: the Bent Rule from Quantum Theory of Atoms in Molecules Perspective

(2011) Sławomir J. Grabowski   JOURNAL OF PHYSICAL CHEMISTRY A

Conformational Analysis of 18-Azacrown-6 and Its Bonding with Late First Transition Series Divalent Metals: Insight from DFT Combined with NPA and QTAIM Analyses

(2011) Pradeep R. Varadwaj et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Studies on the Encapsulation of Various Anions in Different Fullerenes Using Density Functional Theory Calculations and Born–Oppenheimer Molecular Dynamics Simulation

(2011) Pawar Ravinder et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Characteristics of X-H···π Interactions: Ab Initio and QTAIM Studies

(2011) Sławomir J. Grabowski et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Halogen Bond and Its Counterparts: Bent’s Rule Explains the Formation of Nonbonding Interactions

(2011) Sławomir J. Grabowski   JOURNAL OF PHYSICAL CHEMISTRY A

Intramolecular Hydrogen Bonds: the QTAIM and ELF Characteristics

(2011) Franck Fuster et al.   JOURNAL OF PHYSICAL CHEMISTRY A

1H NMR Chemical Shift Calculations as a Probe of Supramolecular Host–Guest Geometry

(2011) Jeffrey S. Mugridge et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Material witness: Caged water

(2011) Philip Ball   NATURE MATERIALS

Definition of the hydrogen bond (IUPAC Recommendations 2011)

(2011) Elangannan Arunan et al.   PURE AND APPLIED CHEMISTRY

A Cellular Roadmap for the Plant Kingdom

(2011) C. R. Landry   SCIENCE

H2O in a Desert of Carbon Atoms

(2011) A. L. Balch   SCIENCE

A Single Molecule of Water Encapsulated in Fullerene C60

(2011) K. Kurotobi et al.   SCIENCE

A Bond by Any Other Name

(2010) Gautam R. Desiraju   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Molecular structure in water and solutions studied by photon-in/photon-out soft X-ray spectroscopy

(2010) Jinghua Guo et al.   JOURNAL OF ELECTRON SPECTROSCOPY AND RELATED PHENOMENA

Metal Sulfide in a C82Fullerene Cage: A New Form of Endohedral Clusterfullerenes

(2010) Lothar Dunsch et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Revealing Noncovalent Interactions

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

Formulations of the closed-shell interactions in endohedral systems

(2010) Cong Wang et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

The physical chemistry of coordinated aqua-, ammine-, and mixed-ligand Co2+ complexes: DFT studies on the structure, energetics, and topological properties of the electron density

(2010) Pradeep R. Varadwaj et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

NC unit trapped by fullerenes: a density functional theory study on Sc3NC@C2n (2n = 68, 78 and 80)

(2010) Peng Jin et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

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

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

Infrared spectra of water molecule encapsulated inside fullerene studied by instantaneous vibrational analysis

(2009) Kiyoshi Yagi et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

The irreducible bundle: Further structure in the kinetic energy distribution

(2009) Travis E. Jones et al.   JOURNAL OF CHEMICAL PHYSICS

Metal-Cage Bonding, Molecular Structures and Vibrational Spectra of Endohedral Fullerenes: Bridging Experiment and Theory

(2009) A. A. Popov   Journal of Computational and Theoretical Nanoscience

Hydrogen bonding interactions in PN···HX complexes: DFT and ab initio studies of structure, properties and topology

(2009) Pradeep Risikrishna Varadwaj   JOURNAL OF MOLECULAR MODELING

DFT RX3LYP and RPBEPBE studies on the structural, electronic, and vibrational properties of some amino-alcohol ligands

(2009) Pradeep R. Varadwaj et al.   JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM

Surgery of fullerenes

(2008) Michihisa Murata et al.   CHEMICAL COMMUNICATIONS

Influence of Endohedral Confinement on the Electronic Interaction between He atoms: A He2@C20H20Case Study

(2008) Erick Cerpa et al.   CHEMISTRY-A EUROPEAN JOURNAL

Lone pair–π interactions: a new supramolecular bond?

(2008) Tiddo J. Mooibroek et al.   CRYSTENGCOMM

The adsorption of CO on charged and neutral Au and Au2: A comparison between wave-function based and density functional theory

(2008) Peter Schwerdtfeger et al.   JOURNAL OF CHEMICAL PHYSICS

Br···O Complexes as Probes of Factors Affecting Halogen Bonding: Interactions of Bromobenzenes and Bromopyrimidines with Acetone

(2008) Kevin E. Riley et al.   Journal of Chemical Theory and Computation

Advancing beyond charge analysis using the electronic localization function: Chemically intuitive distribution of electrostatic moments

(2008) Julien Pilmé et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Endohedral and External Through-Space Shieldings of the Fullerenes C50, C60, C60-6, C70, and C70-6Visualization of (Anti)Aromaticity and Their Effects on the Chemical Shifts of Encapsulated Nuclei

(2008) Erich Kleinpeter et al.   JOURNAL OF ORGANIC CHEMISTRY

An Interpretation of the Enhancement of the Water Dipole Moment Due to the Presence of Other Water Molecules

(2008) Daniel D. Kemp et al.   JOURNAL OF PHYSICAL CHEMISTRY A