Results 11 to 20 of about 7,871,511 (280)
Chemical accuracy in QM/MM calculations on enzyme-catalysed reactions [PDF]
Chemistry Central Journal, 2007 Combined quantum mechanics/molecular mechanics (QM/MM) modelling has the potential to answer fundamental questions about enzyme mechanisms and catalysis.
Mulholland Adrian J
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Prediction of organic homolytic bond dissociation enthalpies at near chemical accuracy with sub-second computational cost [PDF]
Nature Communications, 2020 Bond dissociation enthalpies are key quantities in determining chemical reactivity, their computations with quantum mechanical methods being highly demanding.
Peter C. St. John +4 more
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Scalable and accurate simulation of electrolyte solutions with quantum chemical accuracy
Machine Learning: Science and TechnologyElectrolyte solutions play critical role in a vast range of important applications, yet an accurate and scalable method of predicting their properties without fitting to experiment has remained out of reach, despite over a century of effort.
Junji Zhang +3 more
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Applied SciencesGroup Contribution (GC) methods to predict thermochemical properties are eminently important in chemical process design. Following our earlier work in which a Group Contribution (GC) model was presented to account for the gas-phase heat of formation of ...
Robert J. Meier, Paul R. Rablen
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Excited States of Butadiene to Chemical Accuracy: Reconciling Theory and Experiment
Journal of Chemical Theory and Computation, 2012 We obtain the vertical excitation energies of the notoriously challenging lowest-lying dark and bright excitations of trans-butadiene to chemical accuracy using high-order equation-of-motion coupled-cluster theory. Convergence is demonstrated in both the one-particle basis set (up to augmented quintuple-zeta quality) and the coupled-cluster expansion ...
Watson, Mark A., Chan, Garnet Kin-Lic
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A Deep Learning-Augmented Density Functional Framework for Reaction Modeling with Chemical Accuracy [PDF]
JACS AuJin Xiao +8 more
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Engineering Proceedings, 2023 We established a group contribution (GC) parametrization for the heat of formation of organic molecules, but, and this is new, revealed chemical accuracy (1 kcal/mol). Compared to previous approaches which did not achieve this result, we succeeded by (i)
Robert J. Meier
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On the accuracy of the chemically significant eigenvalue method
The Journal of Chemical Physics, 2023 We study the accuracy and convergence properties of the chemically significant eigenvalues method as proposed by Georgievskii et al. [J. Phys. Chem. A 117, 12146-12154 (2013)] and its close relative, dominant subspace truncation, for reduction of the energy-grained master equation. We formally derive the connection between both reduction techniques and
Flemming Holtorf, William H. Green
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The Accuracy of Extended Histopathology to Detect Immunotoxic Chemicals [PDF]
Toxicological Sciences, 2004 The accuracy of extended histopathology to detect immunotoxic chemicals in female B6C3F1 mice was evaluated under the auspices of the National Toxicology Program (NTP). A workgroup was formed consisting of four pathologists who conducted extended histopathological evaluation of lymphoid tissues obtained from a subset of NTP toxicology studies, in which
Germolec, D.R. +7 more
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Approaching chemical accuracy with quantum Monte Carlo [PDF]
The Journal of Chemical Physics, 2012 A quantum Monte Carlo study of the atomization energies for the G2 set of molecules is presented. Basis size dependence of diffusion Monte Carlo atomization energies is studied with a single determinant Slater-Jastrow trial wavefunction formed from Hartree-Fock orbitals.
Petruzielo, Frank R. +2 more
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