How Frustrated Lewis Acid/Base Systems Pass through Transition-State Regions: H2Cleavage by [tBu3P/B(C6F5)3]

Uncovering the Role of Intra- and Intermolecular Motion in Frustrated Lewis Acid/Base Chemistry: Ab Initio Molecular Dynamics Study of CO2 Binding by Phosphorus/Boron Frustrated Lewis Pair [tBu3P/B(C6F5)3]

(2014) Maoping Pu et al.   INORGANIC CHEMISTRY

Experimental and Theoretical Study of Molecular Response of Amine Bases in Organic Solvents

(2014) Shawn M. Kathmann et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Energy Disposition in Reactive Intermediates

(2013) Barry K. Carpenter   CHEMICAL REVIEWS

Theory of Divalent Main Group H2 Activation: Electronics and Quasiclassical Trajectories

(2013) Deepa Devarajan et al.   INORGANIC CHEMISTRY

Ab initio dynamics trajectory study of the heterolytic cleavage of H2 by a Lewis acid [B(C6F5)3] and a Lewis base [P(tBu)3]

(2013) Maoping Pu et al.   JOURNAL OF CHEMICAL PHYSICS

Effects of High Angular Momentum on the Unimolecular Dissociation of CD2CD2OH: Theory and Comparisons with Experiment

(2013) Benjamin G. McKown et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Probing the Association of Frustrated Phosphine–Borane Lewis Pairs in Solution by NMR Spectroscopy

(2013) Luca Rocchigiani et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Unraveling the role of protein dynamics in dihydrofolate reductase catalysis

(2013) L. Y. P. Luk et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Phosphorus as a Lewis Acid: CO2Sequestration with Amidophosphoranes

(2012) Lindsay J. Hounjet et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Theoretical analysis of cooperative effects of small molecule activation by frustrated Lewis pairs

(2012) Christian Mück-Lichtenfeld et al.   DALTON TRANSACTIONS

Computational studies of complexation of nitrous oxide by borane–phosphine frustrated Lewis pairs

(2012) Thomas M. Gilbert   DALTON TRANSACTIONS

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

(2012) Imre Bakó et al.   DALTON TRANSACTIONS

Fixation of carbon dioxide and related small molecules by a bifunctional frustrated pyrazolylborane Lewis pair

(2012) Eileen Theuergarten et al.   DALTON TRANSACTIONS

A thermodynamic and kinetic study of the heterolytic activation of hydrogen by frustrated borane–amine Lewis pairs

(2012) Abhi Karkamkar et al.   DALTON TRANSACTIONS

Proton Transfer Step in the Carbon Dioxide Capture by Monoethanol Amine: A Theoretical Study at the Molecular Level

(2012) Kenji Iida et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Role of Solvents on the Thermodynamics and Kinetics of Forming Frustrated Lewis Pairs

(2012) Liem X. Dang et al.   Journal of Physical Chemistry Letters

Good vibrations in enzyme-catalysed reactions

(2012) Sam Hay et al.   Nature Chemistry

Taking Ockham's razor to enzyme dynamics and catalysis

(2012) David R. Glowacki et al.   Nature Chemistry

Dynamics, transition states, and timing of bond formation in Diels-Alder reactions

(2012) K. Black et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Roaming Reaction Pathways Along Excited States

(2012) M. J. T. Jordan et al.   SCIENCE

No Straight Path: Roaming in Both Ground- and Excited-State Photolytic Channels of NO3 -> NO + O2

(2012) M. P. Grubb et al.   SCIENCE

Reactions of phosphorus/boron frustrated Lewis pairs with SO2

(2012) Muhammad Sajid et al.   Chemical Science

Stoichiometric Reduction of CO2 to CO by Aluminum-Based Frustrated Lewis Pairs

(2011) Gabriel Ménard et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Roaming Radicals

(2011) Joel M. Bowman et al.   Annual Review of Physical Chemistry

Challenges for Density Functional Theory

(2011) Aron J. Cohen et al.   CHEMICAL REVIEWS

On the Mechanism of Irreversible Carbon Dioxide Binding with a Frustrated Lewis Pair: Solvent-Assisted Frustration and Transition-State Entropic Encouragement

(2011) Hee Jae Kwon et al.   CHEMISTRY-A EUROPEAN JOURNAL

Formation of a Reversible, Intramolecular Main-Group Metal–CO2Adduct

(2011) Diane A. Dickie et al.   INORGANIC CHEMISTRY

Competition between Reaction and Intramolecular Energy Redistribution in Solution: Observation and Nature of Nonstatistical Dynamics in the Ozonolysis of Vinyl Ethers

(2011) Larisa Mae M. Quijano et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Olefin–Borane “van der Waals Complexes”: Intermediates in Frustrated Lewis Pair Addition Reactions

(2011) Xiaoxi Zhao et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Dynamics of Carbene Cycloadditions

(2011) Lai Xu et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Enantioselective Hydrogenation with Chiral Frustrated Lewis Pairs

(2010) Dianjun Chen et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

The Mechanism of Dihydrogen Activation by Frustrated Lewis Pairs Revisited

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

Activation of dihydrogen by non-metal systems

(2010) Douglas W. Stephan   CHEMICAL COMMUNICATIONS

Electric field induced activation of H2—Can DFT do the job?

(2010) Birgitta Schirmer et al.   CHEMICAL COMMUNICATIONS

Stabilization and Structure Calculations for Noncovalent Interactions in Extended Molecular Systems Based on Wave Function and Density Functional Theories

(2010) Kevin E. Riley et al.   CHEMICAL 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

Alkene Hydroboration: Hot Intermediates That React While They Are Cooling

(2010) David R. Glowacki et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Dynamics of 1,3-Dipolar Cycloadditions: Energy Partitioning of Reactants and Quantitation of Synchronicity

(2010) Lai Xu et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Non-Metal-Mediated Homogeneous Hydrogenation of CO2 to CH3OH

(2009) Andrew E. Ashley et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Dynamics of 1,3-Dipolar Cycloaddition Reactions of Diazonium Betaines to Acetylene and Ethylene: Bending Vibrations Facilitate Reaction

(2009) Lai Xu et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Reversible Metal-Free Carbon Dioxide Binding by Frustrated Lewis Pairs

(2009) Cornelia M. Mömming et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Frustrated Lewis Pairs: Metal-free Hydrogen Activation and More

(2009) Douglas W. Stephan et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Dispersion-Oriented Soft Interaction in a Frustrated Lewis Pair and the Entropic Encouragement Effect in its Formation

(2009) Hyun Woo Kim et al.   CHEMISTRY-A EUROPEAN JOURNAL

Frustrated Lewis pairs: a new strategy to small molecule activation and hydrogenation catalysis

(2009) Douglas W. Stephan   DALTON TRANSACTIONS

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

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

Quantum Chemistry on Graphical Processing Units. 3. Analytical Energy Gradients, Geometry Optimization, and First Principles Molecular Dynamics

(2009) Ivan S. Ufimtsev et al.   Journal of Chemical Theory and Computation

Quantum Chemistry on Graphical Processing Units. 2. Direct Self-Consistent-Field Implementation

(2009) Ivan S. Ufimtsev et al.   Journal of Chemical Theory and Computation

Three Reaction Pathways in the H + HCO → H2+ CO Reaction†

(2009) Kurt M. Christoffel et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Phase Space Prediction of Product Branching Ratios: Canonical Competitive Nonstatistical Model

(2009) Jingjing Zheng et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Complexation of Nitrous Oxide by Frustrated Lewis Pairs

(2009) Edwin Otten et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Dynamics and the Failure of Transition State Theory in Alkene Hydroboration

(2009) Yatsandra Oyola et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Terminal Alkyne Activation by Frustrated and Classical Lewis Acid/Phosphine Pairs

(2009) Meghan A. Dureen et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

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

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

Concerted attack of frustrated Lewis acid–base pairs on olefinic double bonds: a theoretical study

(2008) András Stirling et al.   CHEMICAL COMMUNICATIONS

Lewis acid-catalyzed hydrogenation: B(C6F5)3-mediated reduction of imines and nitriles with H2

(2008) Preston A. Chase et al.   CHEMICAL COMMUNICATIONS

Metal-free catalytic hydrogenation of imines with tris(perfluorophenyl)borane

(2008) Dianjun Chen et al.   CHEMICAL COMMUNICATIONS

Graphical Processing Units for Quantum Chemistry

(2008) Ivan S. Ufimtsev et al.   COMPUTING IN SCIENCE & ENGINEERING

Quantum Chemistry on Graphical Processing Units. 1. Strategies for Two-Electron Integral Evaluation

(2008) Ivan S. Ufimtsev et al.   Journal of Chemical Theory and Computation

“Frustrated Lewis pairs”: a concept for new reactivity and catalysis

(2008) Douglas W. Stephan   ORGANIC & BIOMOLECULAR CHEMISTRY

Imaging Nucleophilic Substitution Dynamics

(2008) J. Mikosch et al.   SCIENCE