Flyby reaction trajectories: Chemical dynamics under extrinsic force

The cascade unzipping of ladderane reveals dynamic effects in mechanochemistry

(2020) Zhixing Chen et al.   Nature Chemistry

Three concomitant C–C dissociation pathways during the mechanical activation of an N-heterocyclic carbene precursor

(2020) Robert Nixon et al.   Nature Chemistry

TeraChem : A graphical processing unit ‐accelerated electronic structure package for large‐scale ab initio molecular dynamics

(2020) Stefan Seritan et al.   Wiley Interdisciplinary Reviews-Computational Molecular Science

Validation of the CoGEF Method as a Predictive Tool for Polymer Mechanochemistry

(2020) Isabel M. Klein et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Force-Dependent Multicolor Mechanochromism from a Single Mechanophore

(2019) Molly E. McFadden et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Force-Induced Catastrophes on Energy Landscapes: Mechanochemical Manipulation of Downhill and Uphill Bifurcations Explains the Ring-Opening Selectivity of Cyclopropanes

(2018) Miriam Wollenhaupt et al.   CHEMPHYSCHEM

Forcing the reversibility of a mechanochemical reaction

(2018) Amy E. M. Beedle et al.   Nature Communications

Open-Source, Python-Based Redevelopment of the ChemShell Multiscale QM/MM Environment

(2018) You Lu et al.   Journal of Chemical Theory and Computation

Control of Electrons’ Spin Eliminates Hydrogen Peroxide Formation During Water Splitting

(2017) Wilbert Mtangi et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Post-transition state bifurcations gain momentum – current state of the field

(2017) Stephanie R. Hare et al.   PURE AND APPLIED CHEMISTRY

Mechanochemical unzipping of insulating polyladderene to semiconducting polyacetylene

(2017) Zhixing Chen et al.   SCIENCE

Dynamics and the Regiochemistry of Nitration of Toluene

(2016) Yexenia Nieves-Quinones et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Electrostatic catalysis of a Diels–Alder reaction

(2016) Albert C. Aragonès et al.   NATURE

Bond breaking in stretched molecules: multi-reference methods versus density functional theory

(2016) Gary S. Kedziora et al.   THEORETICAL CHEMISTRY ACCOUNTS

Supramolecular Catalysis in Metal–Ligand Cluster Hosts

(2015) Casey J. Brown et al.   CHEMICAL REVIEWS

Mechanistic Insights into the Sonochemical Activation of Multimechanophore Cyclopropanated Polybutadiene Polymers

(2015) Jeremy M. Lenhardt et al.   MACROMOLECULES

Chemistry in motion—off the MEP

(2015) Julia Rehbein et al.   TETRAHEDRON LETTERS

SHELXT– Integrated space-group and crystal-structure determination

(2015) George M. Sheldrick   Acta Crystallographica A-Foundation and Advances

Comparison of silver and molybdenum microfocus X-ray sources for single-crystal structure determination

(2015) Lennard Krause et al.   JOURNAL OF APPLIED CRYSTALLOGRAPHY

Biosynthetic consequences of multiple sequential post-transition-state bifurcations

(2014) Young Joo Hong et al.   Nature Chemistry

13C NMR Spectroscopy for the Quantitative Determination of Compound Ratios and Polymer End Groups

(2014) Douglas A. L. Otte et al.   ORGANIC LETTERS

Energy Disposition in Reactive Intermediates

(2013) Barry K. Carpenter   CHEMICAL REVIEWS

Polymer mechanochemistry: techniques to generate molecular force via elongational flows

(2013) Preston A. May et al.   CHEMICAL SOCIETY REVIEWS

Stress-Responsive Polymers Containing Cyclobutane Core Mechanophores: Reactivity and Mechanistic Insights

(2013) Zachary S. Kean et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

The Janus-faced role of external forces in mechanochemical disulfide bond cleavage

(2013) Przemyslaw Dopieralski et al.   Nature Chemistry

Use of intensity quotients and differences in absolute structure refinement

(2013) Simon Parsons et al.   Acta Crystallographica Section B-Structural Science Crystal Engineering and Materials

Generating Efficient Quantum Chemistry Codes for Novel Architectures

(2012) Alexey V. Titov et al.   Journal of Chemical Theory and Computation

Mechanically Induced Scission and Subsequent Thermal Remending of Perfluorocyclobutane Polymers

(2011) Hope M. Klukovich et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Structure–Mechanochemical Activity Relationships for Cyclobutane Mechanophores

(2011) Matthew J. Kryger et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Telechelic Hybrid Poly(acrylic acid)s Containing Polyhedral Oligomeric Silsesquioxane (POSS) and Their Self-Assembly in Water

(2011) Weian Zhang et al.   MACROMOLECULES

Do we fully understand what controls chemical selectivity?

(2011) Julia Rehbein et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Dynamic Control of Chiral Space in a Catalytic Asymmetric Reaction Using a Molecular Motor

(2011) J. Wang et al.   SCIENCE

Masked Cyanoacrylates Unveiled by Mechanical Force

(2010) Matthew J. Kryger et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Enantioselective α- and γ-Alkylation of α,β-Unsaturated Aldehydes Using Dienamine Activation

(2010) Julian Stiller et al.   ORGANIC LETTERS

Trapping a Diradical Transition State by Mechanochemical Polymer Extension

(2010) J. M. Lenhardt et al.   SCIENCE

Structure validation in chemical crystallography

(2009) Anthony L. Spek   ACTA CRYSTALLOGRAPHICA SECTION D-BIOLOGICAL CRYSTALLOGRAPHY

DL-FIND: An Open-Source Geometry Optimizer for Atomistic Simulations†

(2009) Johannes Kästner et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Newtonian Kinetic Isotope Effects. Observation, Prediction, and Origin of Heavy-Atom Dynamic Isotope Effects

(2009) Kelmara K. Kelly et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Significance of Nonstatistical Dynamics in Organic Reaction Mechanisms: Time-Dependent Stereoselectivity in Cyclopentyne−Alkene Cycloadditions

(2009) David R. Glowacki et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

First Principles Dynamics and Minimum Energy Pathways for Mechanochemical Ring Opening of Cyclobutene

(2009) Mitchell T. Ong et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Determination of absolute structure using Bayesian statistics on Bijvoet differences

(2008) Rob W. W. Hooft et al.   JOURNAL OF APPLIED CRYSTALLOGRAPHY

Superlinearly converging dimer method for transition state search

(2008) Johannes Kästner et al.   JOURNAL OF CHEMICAL PHYSICS

An Intrinsic Radical Stability Scale from the Perspective of Bond Dissociation Enthalpies: A Companion to Radical Electrophilicities

(2008) Freija De Vleeschouwer et al.   JOURNAL OF ORGANIC CHEMISTRY

Chemical dynamics of vibrationally excited molecules: Controlling reactions in gases and on surfaces

(2008) F. F. Crim   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA