Results 1 to 10 of about 134,693 (262)
npj Computational MaterialsMachine Learning (ML) potentials can be used for the construction of potential energy surfaces (PES) to avoid computationally expensive ab initio methods. However, many such applications still require a significant number of first-principles calculations
Noah Felis, Wilke Dononelli
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Trapping the Transition State in a [2,3]-Sigmatropic Rearrangement by Applying Pressure
ACS Omega, 2022 Sourabh Kumar +3 more
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Prediction of Atmospheric Ozone Concentrations with a Temperature-Modulated Gas Sensor Array
ProceedingsOzone is one of the most important pollutant gases. The excellent sensitivity and low limit of detection of gas sensors based on Semiconducting Metal Oxides (SMOXs) make them ideal candidates to accurately monitor outdoor air quality.
Arne Kobald, Udo Weimar, Nicolae Bârsan
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XVII Mexican Meeting on Theoretical Physical Chemistry
, 2018 The RMFQT meeting is a long standing tradition within the Mexican Comp.Chem. community; a tradition that is now transcending our borders as more and more foreign students and researchers take part of this party, for it is a festive occasion indeed. This was the first time the RMFQT was held at a private institute, The Monterrey Institute of Technology.
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Lectures on Theoretical and Physical Chemistry
Nature, 1899 J. H. van 't Hoff +1 more
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STAR ProtocolsSummary: Microsecond freeze-hyperquenching (MHQ) coupled with pulsed electron-electron double resonance spectroscopy (PELDOR) can resolve conformational changes in biomolecules over space and time. Here, we present a protocol for preparing MHQ samples of
Joshua L. Wort +6 more
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XIV Mexican Reunion on Theoretical Physical Chemistry
, 2015 Each year the Mexican community who works in the realm of computational and theoretical chemistry gathers to share the most recent work done around our country. This year, I tried to live Tweet the event and although I failed miserably in doing so -as well as in convincing others to join me- I'm trying to put together the things that caught my ...
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npj Computational MaterialsSimulating long-range interactions remains a significant challenge for molecular machine learning (ML) potentials due to the need to accurately capture interactions over large spatial regions.
Rhyan Barrett +2 more
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Transforming the Chemistry of Re(I): Physical and Theoretical Investigations
, 2015 The development of Rhenium I photocatalysts has been pursued since Lehn first showed the excellent performance of the ReI bipyridine tricarbonyl catalyst. Since then, devel- opment has modified the organic ligand to demonstrate continued or improved activity with other α-diimine bidentate geometries.
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