Näytetään aineistoja, joilla on samankaltainen nimeke tai asiasanat.

• Machine Learning for Predicting Chemical Potentials of Multifunctional Organic Compounds in Atmospherically Relevant Solutions 

  Hyttinen, Noora; Pihlajamäki, Antti; Häkkinen, Hannu (American Chemical Society (ACS), 2022)

  We have trained the Extreme Minimum Learning Machine (EMLM) machine learning model to predict chemical potentials of individual conformers of multifunctional organic compounds containing carbon, hydrogen, and oxygen. The ...

• Computational thermochemistry : extension of Benson group additivity approach to organoboron compounds and reliable predictions of their thermochemical properties 

  Vuori, Hannu T.; Rautiainen, J. Mikko; Kolehmainen, Erkki T.; Tuononen, Heikki M. (Royal Society of Chemistry (RSC), 2022)

  High-level computational data for standard gas phase enthalpies of formation, entropies, and heat capacities are reported for 116 compounds of boron. A comparison of the results with extant experimental and computational ...

• High-Level Ab Initio Predictions of Thermochemical Properties of Organosilicon Species : Critical Evaluation of Experimental Data and a Reliable Benchmark Database for Extending Group Additivity Approaches 

  Vuori, Hannu T.; Rautiainen, J. Mikko; Kolehmainen, Erkki T.; Tuononen, Heikki M. (American Chemical Society (ACS), 2022)

  A high-level composite quantum chemical method, W1X-1, is used herein to calculate the gas-phase standard enthalpy of formation, entropy, and heat capacity of 159 organosilicon compounds. The results set a new benchmark ...

• Benson group additivity values of phosphines and phosphine oxides : Fast and accurate computational thermochemistry of organophosphorus species 

  Vuori, Hannu; Rautiainen, J. Mikko; Kolehmainen, Erkki; Tuononen, Heikki (John Wiley & Sons, Inc., 2019)

  Composite quantum chemical methods W1X-1 and CBS-QB3 are used to calculate the gas phase standard enthalpy of formation, entropy and heat capacity of 38 phosphines and phosphine oxides for which reliable experimental ...

• Epätavallisen korkeataajuiset luonnon VLF-radioemissiot 

  Sirviö, Iina (2019)

  Vuosina 2008-2019 Sodankylän geofysiikan observatoriossa järjestetyissä mittauskampanjoissa on havaittu VLF-aaltoja, joita ei pitäisi havaita lainkaan revontulialueella. Teorian mukaan havaittujen aaltojen ylärajataajuuksien ...