Conceptual Quantum Chemical Analysis of Bonding and Noncovalent Interactions in the Formation of Frustrated Lewis Pairs

Metal-Free Hydrogenation of Unsaturated Hydrocarbons Employing Molecular Hydrogen

(2014) Jan Paradies   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Tuning the Halogen/Hydrogen Bond Competition: A Spectroscopic and Conceptual DFT Study of Some Model Complexes Involving CHF2I

(2014) Nick Nagels et al.   CHEMISTRY-A EUROPEAN JOURNAL

Understanding the Fundamental Role of π/π, σ/σ, and σ/π Dispersion Interactions in Shaping Carbon-Based Materials

(2014) Mercedes Alonso et al.   CHEMISTRY-A EUROPEAN JOURNAL

On the Mechanism of Hydrogen Activation by Frustrated Lewis Pairs

(2013) Lei Liu Zeonjuk et al.   CHEMISTRY-A EUROPEAN JOURNAL

Dimers of N-Heterocyclic Carbene Copper, Silver, and Gold Halides: Probing Metallophilic Interactions through Electron Density Based Concepts

(2013) Balazs Pinter et al.   CHEMISTRY-A EUROPEAN JOURNAL

Are Bond Critical Points Really Critical for Hydrogen Bonding?

(2013) Joseph R. Lane et al.   Journal of Chemical Theory and Computation

Reactivity Models of Hydrogen Activation by Frustrated Lewis Pairs: Synergistic Electron Transfers or Polarization by Electric Field?

(2013) Tibor András Rokob et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

A frustrated-Lewis-pair approach to catalytic reduction of alkynes to cis-alkenes

(2013) Konstantin Chernichenko et al.   Nature Chemistry

trans effect and trans influence: importance of metal mediated ligand–ligand repulsion

(2013) Balazs Pinter et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Halogen Bonding from a Hard and Soft Acids and Bases Perspective: Investigation by Using Density Functional Theory Reactivity Indices

(2012) Balazs Pinter et al.   CHEMISTRY-A EUROPEAN JOURNAL

Association of frustrated phosphine–borane pairs in toluene: molecular dynamics simulations

(2012) Imre Bakó et al.   DALTON TRANSACTIONS

“Frustrated Lewis pair” hydrogenations

(2012) Douglas W. Stephan   ORGANIC & BIOMOLECULAR CHEMISTRY

NCIPLOT: A Program for Plotting Noncovalent Interaction Regions

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

Applications of the ETS-NOCV method in descriptions of chemical reactions

(2011) Mariusz Paweł Mitoraj et al.   JOURNAL OF MOLECULAR MODELING

Analysis of Hydrogen-Bond Interaction Potentials from the Electron Density: Integration of Noncovalent Interaction Regions

(2011) Julia Contreras-García et al.   JOURNAL OF PHYSICAL CHEMISTRY A

The Mechanism of Dihydrogen Activation by Frustrated Lewis Pairs Revisited

(2010) Stefan Grimme et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

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

Theoretical Analysis of the Resonance Assisted Hydrogen Bond Based on the Combined Extended Transition State Method and Natural Orbitals for Chemical Valence Scheme†

(2010) Rafał Kurczab et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Revealing Noncovalent Interactions

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

The activation strain model of chemical reactivity

(2010) Willem-Jan van Zeist et al.   ORGANIC & BIOMOLECULAR CHEMISTRY

Mechanism of hydrogen activation by frustrated Lewis pairs: A molecular orbital approach

(2009) Andrea Hamza et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Energy decomposition analysis of covalent bonds and intermolecular interactions

(2009) Peifeng Su et al.   JOURNAL OF CHEMICAL PHYSICS

A Combined Charge and Energy Decomposition Scheme for Bond Analysis

(2009) Mariusz P. Mitoraj et al.   Journal of Chemical Theory and Computation

Rationalizing the Reactivity of Frustrated Lewis Pairs: Thermodynamics of H2Activation and the Role of Acid−Base Properties

(2009) Tibor András Rokob et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Reactions of an Intramolecular Frustrated Lewis Pair with Unsaturated Substrates: Evidence for a Concerted Olefin Addition Reaction

(2009) Cornelia M. Mömming et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Turning Frustration into Bond Activation: A Theoretical Mechanistic Study on Heterolytic Hydrogen Splitting by Frustrated Lewis Pairs

(2008) Tibor András Rokob et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Systematic optimization of long-range corrected hybrid density functionals

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

Calculation of Solvation Free Energies of Charged Solutes Using Mixed Cluster/Continuum Models

(2008) Vyacheslav S. Bryantsev et al.   JOURNAL OF PHYSICAL CHEMISTRY B

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

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