Stacked Generalization Approach to Improve Prediction of Molecular Atomization Energies [PDF]
arXiv, 2018 Machine learning holds the promise of learning the energy functional via examples, bypassing the need to solve complicated quantum-chemical equations and realizing efficient computing of molecular electronic properties.
arxiv
Ionic Transport in Electrostatic Janus Membranes. An Explicit Solvent Molecular Dynamic Simulation. [PDF]
ACS Nano, 2022 Montes de Oca JM +4 more
europepmc +1 more source
Comments on Partition function of improved Tietz oscillators, C.S. Jia et all, Chemical Physics Letters 676, 2017, 150 [PDF]
arXiv, 2019 The closed-form expression for the quantum partition function of the improved Tietz oscillator is obtained using the Voronoi summation formula.
arxiv
Characteristic time of crossing a long free energy barrier [PDF]
arXiv, 2014 This short paper presents a simple approximate analytical estimate of the characteristic time of crossing a high, long and arbitrary bumpy free energy barrier in a course of chemical, biochemical or physical reaction.
arxiv
Non-Equilibrium Thermodynamics formalism for Marcus cross-exchange electron transfer reaction rates [PDF]
arXiv, 2007 The cross-exchange electron transfer expression arising from Marcus theory is deduced using Onsager's non-equilibrium Thermodynamics formalism.
arxiv
Comments on Coulomb pairing in aromatic hydrocarbons [PDF]
arXiv, 2013 Recently reported anomalies in the double-photonionization spectra of aromatic molecules such as benzene, naphthalene, anthracene and coronene are attributed to Coulomb-pair resonances of pi electrons.
arxiv
Generalized expressions for hyper-Rayleigh scattering from isotropic liquids [PDF]
arXiv, 2017 Generalized expressions for second harmonic scattering from isotropically distributed liquid molecules are derived for arbitrary scattering angles and polarization states.
arxiv
Autocatalytic Models for the Origin of Biological Homochirality [PDF]
arXiv, 2019 Autocatalytic Models for the Origin of Biological ...
arxiv
Interpreting fluorescence detected 2D electronic spectroscopy [PDF]
arXiv, 2019 We explain current controversies regarding the interpretation of the cross peaks in the fluorescence detected coherent 2D spectroscopy.
arxiv
JURNAL PIJAR MIPADental caries is a disease that can damage hard tooth tissue caused by the activity of Streptococcus mutans bacteria. Streptococcus mutans bacteria are the leading cause of dental caries disease.
Sherly Wahyu Adriani, S. E. Cahyaningrum
semanticscholar +1 more source