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Force-induced activation of covalent bonds in mechanoresponsive polymeric materials
It is found that pronounced changes in colour and fluorescence emerge with the accumulation of plastic deformation, indicating that in these polymeric materials the transduction of mechanical force into the ring-opening reaction is an activated process. Expand
Building Force Fields: An Automatic, Systematic, and Reproducible Approach.
The ForceBalance method is developed to automatically derive accurate force field parameters using flexible combinations of experimental and theoretical reference data, yielding new parameter sets that accurately describe many physical properties of water. Expand
Ab Initio Multiple Spawning: Photochemistry from First Principles Quantum Molecular Dynamics
The ab initio multiple spawning (AIMS) method is a time-dependent formulation of quantum chemistry, whereby the nuclear dynamics and electronic structure problems are solved simultaneously. QuantumExpand
Quantum Chemistry on Graphical Processing Units. 1. Strategies for Two-Electron Integral Evaluation.
It is demonstrated that Graphical Processing Units (GPUs) can be used very efficiently to calculate two-electron repulsion integrals over Gaussian basis functions, the first step in most quantum chemistry calculations. Expand
Comparative genomics and site-directed mutagenesis support the existence of only one input channel for protons in the C-family (cbb3 oxidase) of heme-copper oxygen reductases.
Oxygen reductase members of the heme-copper superfamily are terminal respiratory oxidases in mitochondria and many aerobic bacteria and archaea, coupling the reduction of molecular oxygen to water toExpand
Quantum Chemistry on Graphical Processing Units. 3. Analytical Energy Gradients, Geometry Optimization, and First Principles Molecular Dynamics.
We demonstrate that a video gaming machine containing two consumer graphical cards can outpace a state-of-the-art quad-core processor workstation by a factor of more than 180× in Hartree-Fock energyExpand
Ab initio molecular dynamics and time-resolved photoelectron spectroscopy of electronically excited uracil and thymine.
It is shown that a true minimum on the bright S2 electronic state is responsible for the first step that occurs on a femtosecond time scale, and it is suggested that subsequent barrier crossing to the minimal energy S2/S1 conical intersection isresponsible for the picosecond decay. Expand
Systematic improvement of a classical molecular model of water.
iAMOEBA is a highly accurate model for water in the solid, liquid, and gas phases, with the ability to fully capture the effects of electronic polarization and predict a comprehensive set of water properties beyond the training data set including the phase diagram. Expand
Discovering chemistry with an ab initio nanoreactor
Using the nanoreactor, new pathways for glycine synthesis from primitive compounds proposed to exist on the early Earth are shown, providing new insight into the classic Urey-Miller experiment, highlighting the emergence of theoretical and computational chemistry as a tool for discovery in addition to its traditional role of interpreting experimental findings. Expand
Graphical Processing Units for Quantum Chemistry
The paper provides a brief overview of electronic structure theory and details the implementation of quantum chemistry methods on a graphical processing unit and assess the adequacy of single-precision accuracy for quantum chemistry applications. Expand