المؤلفون: Blake I. Armstrong (14394913), Meg Willans (14394916), Emma L. Pearson (2638843), Thomas Becker (345029), Mark J. Hackett (1334373), Paolo Raiteri (1498624)

مصطلحات موضوعية: Biophysics, Biochemistry, Science Policy, Biological Sciences not elsewhere classified, Chemical Sciences not elsewhere classified, Physical Sciences not elsewhere classified, Information Systems not elsewhere classified, species ’ simplicity, complementary research tool, early undergraduate years, every chemistry curriculum, undergraduate chemistry curriculum, atomistic simulations performed, introducing computational techniques, undergraduate curriculum, atomistic simulations, computational techniques, quantum chemistry, spectroscopic techniques, hybrid computational, testing ground, known concept, ir spectroscopy, gauche <, energy difference, disubstituted ethanes, different approaches, desktop computers, conformational isomerism, anti <

Relation: https://figshare.com/articles/journal_contribution/Revisiting_the_Conformational_Isomerism_of_Dihaloethanes_A_Hybrid_Computational_and_Experimental_Laboratory_for_the_Undergraduate_Curriculum/21878635

الاتاحة: https://doi.org/10.1021/acsphyschemau.2c00055.s001

المؤلفون: Julie Aufort (9657817), Alicia Schuitemaker (8714586), Rebecca Green (4351084), Raffaella Demichelis (1498630), Paolo Raiteri (1498624), Julian D. Gale (1498627)

مصطلحات موضوعية: Biophysics, Biochemistry, Physiology, Biotechnology, Ecology, Environmental Sciences not elsewhere classified, Biological Sciences not elsewhere classified, Chemical Sciences not elsewhere classified, Physical Sciences not elsewhere classified, force field developed, exhibit moderate binding, contains static multipoles, binding free energies, 101 ̅ 4, small species studied, small organic molecules, one growth site, strong hydration layers, fixed charge rigid, consistent induced dipoles, adsorption free energies, calcium carbonate based, carbonate ions within, including polarization allows, hydration layers, calcium carbonate, calcium ions, species bearing, organic additives, carbonate groups

Relation: https://figshare.com/articles/journal_contribution/Determining_the_Adsorption_Free_Energies_of_Small_Organic_Molecules_and_Intrinsic_Ions_at_the_Terrace_and_Steps_of_Calcite/18651049

الاتاحة: https://doi.org/10.1021/acs.cgd.1c01414.s001

المؤلفون: Frank Heberling (2869067), Tin Klačić (11384049), Paolo Raiteri (1498624), Julian D. Gale (1498627), Peter J. Eng (1869742), Joanne E. Stubbs (1869739), Teba Gil-Díaz (11384052), Tajana Begović (11384055), Johannes Lützenkirchen (1407058)

مصطلحات موضوعية: Biophysics, Biochemistry, Biotechnology, Ecology, Inorganic Chemistry, Space Science, Environmental Sciences not elsewhere classified, Biological Sciences not elsewhere classified, Chemical Sciences not elsewhere classified, zeta potential data, resolve previous ambiguities, recently reported structures, new extensive set, molecular dynamics simulations, including protonation constants, cultural heritage preservation, control oil recovery, chemically plausible ranges, surface ca ions, describing ion adsorption, important environmental implications, ion adsorption parameters, surface reactivity, surface complexation, binding parameters, environmental studies, environmental settings, environmental relevance, within physically, subsurface environments

Relation: https://figshare.com/articles/journal_contribution/Structure_and_Surface_Complexation_at_the_Calcite_104_Water_Interface/16568934

الاتاحة: https://doi.org/10.1021/acs.est.1c03578.s001

المؤلفون: Julian D. Gale (1498627), Luc M. LeBlanc (333383), Peter R. Spackman (4858141), Alessandro Silvestri (2864699), Paolo Raiteri (1498624)

مصطلحات موضوعية: Biophysics, Biotechnology, Evolutionary Biology, Inorganic Chemistry, Biological Sciences not elsewhere classified, Chemical Sciences not elsewhere classified, π bond orders, universal model performs, universal force field, screened coulomb term, neighbor lists combined, appropriate charge sums, analytic second derivatives, periodic boundary conditions, coordination number contribution, periodic fragments, wide range, topological charges, strain variables, range damping, physical charges, pathological cases, numerical integration, including prescreening, brillouin zone, avoid collapse, also included, also formulated, 3d solids, 2d surfaces

Relation: https://figshare.com/articles/journal_contribution/A_Universal_Force_Field_for_Materials_Periodic_GFN-FF_Implementation_and_Examination/16934496

الاتاحة: https://doi.org/10.1021/acs.jctc.1c00832.s001

المؤلفون: Hagen Söngen (1492150), Alessandro Silvestri (2864699), Tasnim Roshni (11486226), Stefanie Klassen (1985596), Ralf Bechstein (1492147), Paolo Raiteri (1498624), Julian D. Gale (1498627), Angelika Kühnle (1492141)

مصطلحات موضوعية: Biophysics, Biochemistry, Cancer, Inorganic Chemistry, Computational Biology, Environmental Sciences not elsewhere classified, Chemical Sciences not elsewhere classified, Physical Sciences not elsewhere classified, simulation data suggests, remain poorly studied, prominent role due, many technological areas, atomic force microscopy, lowest layer accessible, crystal water rather, crystal water molecules, crystal water, bulk water, bound layer, widespread distribution, sulfate ions, scale structure, processes occurring, manifold applications, level details, interfacial chemistry, hydration structure, gypsum , findings indicate, earth ’

Relation: https://figshare.com/articles/journal_contribution/Does_the_Structural_Water_within_Gypsum_Remain_Crystalline_at_the_Aqueous_Interface_/16688895

الاتاحة: https://doi.org/10.1021/acs.jpcc.1c06213.s001