المؤلفون: Sina Hassanjani Saravi (11197197), Athanassios Z. Panagiotopoulos (722927)

مصطلحات موضوعية: Biophysics, Medicine, Sociology, Cancer, Hematology, Plant Biology, Computational Biology, Biological Sciences not elsewhere classified, Chemical Sciences not elsewhere classified, Physical Sciences not elsewhere classified, ion activity coefficients, Ewald electrostatics, measurement, IIAC, solution nonidealities, ion-selective electrodes, activity coefficients, Lennard-Jones interactions, Aqueous Electrolytes, knowledge gap, Individual Ion Activity Coefficients, Coulombic interactions, Free energy changes, system sizes, electrochemical cells, KF solutions, electrolyte solutions, Explicit-Water Molecular Dynamics S., dynamics simulations, contribution

Relation: https://figshare.com/articles/journal_contribution/Individual_Ion_Activity_Coefficients_in_Aqueous_Electrolytes_from_Explicit-Water_Molecular_Dynamics_Simulations/15066885

الاتاحة: https://doi.org/10.1021/acs.jpcb.1c04019.s001

المؤلفون: Pablo M. Piaggi (5058104), Athanassios Z. Panagiotopoulos (722927), Pablo G. Debenedetti (1289025), Roberto Car (1550662)

مصطلحات موضوعية: Biophysics, Medicine, Space Science, Astronomical and Space Sciences not elsewhere classified, Biological Sciences not elsewhere classified, Mathematical Sciences not elsewhere classified, Chemical Sciences not elsewhere classified, Physical Sciences not elsewhere classified, DFT-driven simulations, ices Ih, sampling simulations, DFT data, ice nucleation, ab initio accuracy, Cubic Ice, phase equilibrium, ice polymorphs, physicochemical phenomena, ice Ic, reweighting procedure, ice Ih, SCAN exchange, SCAN Functional Machine, model

Relation: https://figshare.com/articles/journal_contribution/Phase_Equilibrium_of_Water_with_Hexagonal_and_Cubic_Ice_Using_the_SCAN_Functional/14396141

الاتاحة: https://doi.org/10.1021/acs.jctc.1c00041.s001

المؤلفون: Anirban Mondal (1542154), Jeffrey M. Young (9205151), Gabor Kiss (9205154), Athanassios Z. Panagiotopoulos (722927)

مصطلحات موضوعية: Biophysics, Biochemistry, Genetics, Computational Biology, Biological Sciences not elsewhere classified, Chemical Sciences not elsewhere classified, Physical Sciences not elsewhere classified, bicarbonate ion lives, proton transfer events, 3 CO 3 OH electrolyte, proton exchange events, pyrocarbonate, sequence, Li 0.6 K 0.4, chemical reaction equilibrium simul., CO 2, presence, H 2 O, diffusion, nonpolar CO 2, lifetime, dynamics simulations

Relation: https://figshare.com/articles/journal_contribution/First-Principles_Modeling_of_Transport_Mechanisms_in_Carbonate_Hydroxide_Electrolytes/14067223

الاتاحة: https://doi.org/10.1021/acs.jpcc.0c10879.s001