Computer graphics and graphical user interfaces as tools in simulations of matter at the atomic scale
about
New Metallic Carbon CrystalLarge spin splitting in the conduction band of transition metal dichalcogenide monolayersStructural, electronic and vibrational properties of few-layer 2H- and 1T-TaSe2.Mapping the force field of a hydrogen-bonded assembly.The reaction of N2O with phenylium ions C6(H,D)5(+): an integrated experimental and theoretical mechanistic study.A facile synthesis of high quality nanostructured CeO2 and Gd2O3-doped CeO2 solid electrolytes for improved electrochemical performance.Interaction of a Ti-doped semi-fullerene (TiC30) with molecules of CO and CO2.Toward surface orbitronics: giant orbital magnetism from the orbital Rashba effect at the surface of sp-metals.Antiperovskite Chalco-Halides Ba3(FeS4)Cl, Ba3(FeS4)Br, and Ba3(FeSe4)Br with Spin Super-Super Exchange.The synthesis of unconventional stoichiometric compounds in the K-Br system at high pressures.Tuning the role of charge-transfer states in intramolecular singlet exciton fission through side-group engineering.Evidence from Fermi surface analysis for the low-temperature structure of lithium.The unique Raman fingerprint of boron nitride substitution patterns in graphene.Giant many-body effects in liquid ammonia absorption spectrum.Effects of coverage on the structures, energetics, and electronics of oxygen adsorption on RuO2(110).Polarity switching of charge transport and thermoelectricity in self-assembled monolayer devices.Electronic bandstructure and van der Waals coupling of ReSe2 revealed by high-resolution angle-resolved photoemission spectroscopy.Emergent electronic structure of CaFe2As2.Control of orbital reconstruction in (LaAlO3)M/(SrTiO3)N(001) quantum wells by strain and confinement.Driving electrocatalytic activity by interface electronic structure control in a metalloprotein hybrid catalyst for efficient hydrogen evolution.Fermi surface topology and magnetotransport in semimetallic LuSb.Site-selective electronic correlation in α-plutonium metal.Stability and migration barriers of small vanadium oxide clusters on the CeO2(111) surface studied by density functional theory.Orbital dependent Rashba splitting and electron-phonon coupling of 2D Bi phase on Cu(100) surface.Theoretical study on the rectifying performance of organoimido derivatives of hexamolybdates.Dissociation of water over Ti-decorated C60.Hidden one-dimensional spin modulation in a three-dimensional metal.Binding of hydrogen on benzene, coronene, and graphene from quantum Monte Carlo calculations.A first-principles study of structural and elastic properties of bulk SrRuO3.Floppy molecules as candidates for achieving optoelectronic molecular devices without skeletal rearrangement or bond breaking.A surprising way to control the charge transport in molecular electronics: the subtle impact of the coverage of self-assembled monolayers of floppy molecules adsorbed on metallic electrodes.Convergence of multi-valley bands as the electronic origin of high thermoelectric performance in CoSb3 skutterudites.The perturbation energy: A missing key to understand the "nobleness" of bulk gold.First principles prediction of amorphous phases using evolutionary algorithms.Revisiting an old concept: the coupled oscillator model for VCD. Part 1: the generalised coupled oscillator mechanism and its intrinsic connection to the strength of VCD signals.First-principles studies on the effects of halogen adsorption on monolayer antimony.Hydrogen dissociation and diffusion on Ni- and Ti-doped Mg(0001) surfaces.Polymorphs of two dimensional phosphorus and arsenic: insight from an evolutionary search.Hartree-Fock symmetry breaking around conical intersections.Density Functional Theory Modeling of Low-Loss Electron Energy-Loss Spectroscopy in Wurtzite III-Nitride Ternary Alloys.
P2860
Q27335828-87E78373-1C01-4244-9203-EC81B23E24E1Q27440767-BF262696-6C2E-4EDA-A53A-F64CA6B81F8BQ30398512-FBBF7FD1-5D85-472A-AA4C-DC8A56E0D0AEQ30580245-0F3AB97E-F409-41EB-91B3-E754033115FBQ33443091-F987A91F-D4DF-421F-BA62-1DBEF76F518AQ33465003-269DEB9A-D762-4102-802E-45141714181BQ33468663-911BFADA-05BA-4EB7-B768-19797BDE0249Q33600978-E6310296-251B-4794-8560-D4260C915A6CQ36242146-5566DA56-E0FD-497F-A30A-DE1A2F93CD24Q36298076-F626F368-3731-451D-96CD-AACF67035CEBQ37493714-C5E0E47B-CB83-49D1-B031-1BED5CB13495Q38793789-7F7884A1-52D3-48BF-87C0-C06C822DA117Q38842601-FB333F02-0D0B-434F-9088-53FA70868DCCQ39204309-1911CF19-2A05-4A27-A45E-C9983AA60E95Q39331466-0E59FF6C-6B00-459E-AC3F-35D5AD893DDFQ39584266-E0A658CA-E0FD-4960-823C-E3FDEE7388B4Q40986289-2CD2D276-FA2A-4F30-A740-7834904CC874Q41109645-FE304322-A52A-4C6B-88A5-05F029248DB4Q41830783-2719D33C-5308-4906-839E-59DB7C85D0FFQ41942885-7D8DC0B7-5B7C-40EF-988A-CD15AE28D9DEQ42373905-AB9D4147-5E79-4CF6-B585-89C66F9BEBE8Q43440908-23E0BD38-9CE4-4015-A1E6-1365F7952697Q43472341-800D49C1-A2BD-45AA-9D7F-359F4B757409Q43523528-9CF5C8E2-977C-4FAE-A4D3-DEDA1642417DQ44379151-450FD0AC-5CD4-4958-B083-074CC5F74CC3Q44858469-17A94A5A-0754-4438-ACA7-5B9A626D8AE1Q44999478-93225B88-4524-4EBA-B075-5BB4AA5C48CDQ45063308-634D90A8-47CE-481D-81E5-0A4E4AF47230Q45205968-701E948C-C8A5-4219-B985-E0FBBBFE0CCDQ46261821-7ACEE385-778E-4CAB-9BCE-88AB0C6205F6Q46327285-2B27C675-6327-405B-A73D-A67AB0237FD1Q46652181-2EA251D9-B7C6-4D8E-9B2E-0367C544BCE1Q46725123-D84D7422-0A86-4D94-954E-DAA49D58AC7DQ47414257-FFECC886-0009-40F1-9551-0EC69EFBE853Q47415601-E781ADA8-63F0-4558-B543-31C6FCB42DC7Q47670875-74DB6D43-6506-40A6-A9C9-0891BD06EB3EQ47855993-E1FE1012-5E10-4101-A812-28BA155282B6Q47882791-8608AEDB-8E36-40D7-B146-961FEF8FFB1CQ48043151-C001DFC8-23AF-4F87-BE7B-C935D2E5A3C9Q48044255-B816C094-7492-4484-8321-BF1AEA6D1B04
P2860
Computer graphics and graphical user interfaces as tools in simulations of matter at the atomic scale
description
im Oktober 2003 veröffentlichter wissenschaftlicher Artikel
@de
wetenschappelijk artikel
@nl
наукова стаття, опублікована в жовтні 2003
@uk
name
Computer graphics and graphica ...... of matter at the atomic scale
@en
Computer graphics and graphica ...... of matter at the atomic scale
@nl
type
label
Computer graphics and graphica ...... of matter at the atomic scale
@en
Computer graphics and graphica ...... of matter at the atomic scale
@nl
prefLabel
Computer graphics and graphica ...... of matter at the atomic scale
@en
Computer graphics and graphica ...... of matter at the atomic scale
@nl
P1476
Computer graphics and graphica ...... of matter at the atomic scale
@en
P2093
Anton Kokalj
P304
P356
10.1016/S0927-0256(03)00104-6
P577
2003-10-01T00:00:00Z