Improved adsorption energetics within density-functional theory using revised Perdew-Burke-Ernzerhof functionals
about
The normal modes of lattice vibrations of ice XI.When Langmuir is too simple: H2 dissociation on Pd(111) at high coverageRational design of metal nitride redox materials for solar-driven ammonia synthesisHow van der Waals interactions determine the unique properties of waterAssessment of amide I spectroscopic maps for a gas-phase peptide using IR-UV double-resonance spectroscopy and density functional theory calculationsStudying the electronic and phononic structure of penta-graphane.Temperature dependence of phonon-defect interactions: phonon scattering vs. phonon trapping.Singular characteristics and unique chemical bond activation mechanisms of photocatalytic reactions on plasmonic nanostructures.Data mining for materials design: a computational study of single molecule magnet.Structural study by solid-state (71)Ga NMR of thin film transistor precursors.Atomic-scale imaging of carbon nanofibre growth.Correlation of hydrogen bond lengths and angles in liquid water based on Compton scattering.Quantum dynamics of water dissociative chemisorption on rigid Ni(111): An approximate nine-dimensional treatment.CO adsorption on the GaPd(1[combining macron]1[combining macron]1[combining macron]) surface: a comparative DFT study using different functionals.SiH/TiO2 and GeH/TiO2 heterojunctions: promising TiO2-based photocatalysts under visible lightHartree-Fock orbitals significantly improve the reaction barrier heights predicted by semilocal density functionals.Role of the dispersion force in modeling the interfacial properties of molecule-metal interfaces: adsorption of thiophene on copper surfacesTunable thermodynamic activity of La x Sr1-x Mn y Al1-y O3-δ (0 ≤ x ≤ 1, 0 ≤ y ≤ 1) perovskites for solar thermochemical fuel synthesisInitial geometries, interaction mechanism and high stability of silicene on Ag(111) surface.Apparent failure of the Born-Oppenheimer static surface model for vibrational excitation of molecular hydrogen on copper.Assessment of ten DFT methods in predicting structures of sheet silicates: importance of dispersion corrections.Prescription for the design and selection of density functional approximations: more constraint satisfaction with fewer fits.A transferable electrostatic map for solvation effects on amide I vibrations and its application to linear and two-dimensional spectroscopy.Simulation of surface processes.Density functional theory is straying from the path toward the exact functional.Reactive scattering of H2 from Cu(100): comparison of dynamics calculations based on the specific reaction parameter approach to density functional theory with experiment.Discovery of a silicon-based ferrimagnetic wheel structure in V(x)Si(12)(-) (x = 1-3) clusters: photoelectron spectroscopy and density functional theory investigation.Surface chemistry. Probing the transition state region in catalytic CO oxidation on Ru.Facile production of stable silicon nanoparticles: laser chemistry coupled to in situ stabilization via room temperature hydrosilylation.FeP(Im)-AB Bonding Energies Evaluated with A Large Number of Density Functionals (P = porphine, Im = imidazole, AB = CO, NO, and O(2)).Multiple doping structures of the rare-earth atoms in β-SiAlON:Ce phosphors and their effects on luminescence properties.Indication of non-thermal contribution to visible femtosecond laser-induced CO oxidation on Ru(0001).Global optimization and oxygen dissociation on polyicosahedral Ag32Cu6 core-shell cluster for alkaline fuel cells.Isotope analysis in the transmission electron microscope.Patched bimetallic surfaces are active catalysts for ammonia decompositionA promising lead-free fluoride carbonate SHG material designed from a theoretical perspective.Acetaldehyde as an Intermediate in the Electroreduction of Carbon Monoxide to Ethanol on Oxide-Derived CopperCharacterization of selective binding of alkali cations with carboxylate by x-ray absorption spectroscopy of liquid microjets.Microscopic structure of water at elevated pressures and temperaturesActive sites and mechanisms for H₂O₂ decomposition over Pd catalysts.
P2860
Q27332284-66EB644A-564F-4A89-8B7E-2BF0B8F043F0Q27345263-29474752-D8F3-41FD-84A4-3F76AD9B9307Q28648396-DE34179A-9D2B-42A2-B7C4-52D442A3247EQ28828278-5AE55B0B-AB69-430A-8281-7F156633A7CCQ30363602-CF33F2E9-209D-4A41-8C8D-A9E58146780FQ30369360-B23D1BF1-EC95-4981-9BBD-E342FE46D547Q30375692-42264089-DC42-4B3B-836D-AA99DCDA0706Q30578381-67282662-FD6E-4156-ADCC-69E1A2437AD9Q30891103-1C27A62D-C6D9-4DE5-BC3A-B025750A4A87Q30995651-43381842-975F-490C-B368-1A46D560E315Q31038999-7FD589AB-7FD8-4555-972E-6A15A73FBA68Q31060369-AC2EB1A7-C5C7-4782-8E42-B4B2BD812038Q31088318-20D1695E-AF74-4D04-B876-C572FFA48D99Q33363203-D00D7562-A04E-4C69-8611-B119D61EED0AQ33554583-0C0D1552-5D22-4587-81E4-C41F4D0BF2E1Q33603576-042D94D6-E6DB-4A0D-9406-CEBEBCED741FQ33647277-237A6951-17DC-41C8-870F-33D0BFD35365Q33703021-691F34FA-5A89-4D68-A1D3-51FC1353D99CQ34312120-F58B82BF-4A46-4A4B-BF36-CDDA9BA47B69Q34397369-612668BA-FE8E-4A75-871B-6FF8F5A14A79Q34418759-1F565F7C-30FD-4B9E-B4FC-58BE6DA32A7CQ34445619-D5F776E2-13C5-4794-8306-BD0F70EF5355Q34491653-BC760A7F-4543-4393-893A-BA32C8914E2CQ34508909-E344D534-93A0-423E-AE92-A9D61DA199ACQ34548679-E68D5A1C-4670-4363-BBD5-62FE08350447Q34578437-7122B07A-3500-4905-9099-E33334D876DDQ35310555-E8CE67DE-ECCB-445C-BDA4-9B89C2C7EB3FQ35568651-82D1BD59-C470-4429-907F-58F10AF42BBFQ35610826-66E4DEDE-7EEA-40F2-9388-63004B8D53A4Q35653680-592DEE0A-D5CA-430B-B010-3B38631842ABQ35663340-3EB1137E-9F46-4291-99D5-C472E45B721BQ35753001-2E546B3F-B393-43CF-A724-A9FD1C79D617Q35824897-FA840CE7-EC52-4676-9997-3C3BE44AEFC0Q36158731-A001FA6E-042D-43D0-9FCD-9D6C1D888B8CQ36250830-9783DA28-4332-457A-97C6-7BB35371B165Q36271389-F613CA06-E521-4317-9C3E-7EB66991AB2EQ36533138-19497DD4-911A-4065-9C8B-E819D9B7D50CQ36657558-35D6B4C7-67E8-49EF-9F22-193B6A23435EQ36782153-79F7FE65-6B82-471E-9531-651DEA89D0F4Q36802530-8CCA9079-5197-4CD7-9702-567C8605BCA6
P2860
Improved adsorption energetics within density-functional theory using revised Perdew-Burke-Ernzerhof functionals
description
1999 nî lūn-bûn
@nan
1999年の論文
@ja
1999年学术文章
@wuu
1999年学术文章
@zh
1999年学术文章
@zh-cn
1999年学术文章
@zh-hans
1999年学术文章
@zh-my
1999年学术文章
@zh-sg
1999年學術文章
@yue
1999年學術文章
@zh-hant
name
Improved adsorption energetics ...... ew-Burke-Ernzerhof functionals
@en
Improved adsorption energetics ...... ew-Burke-Ernzerhof functionals
@nl
type
label
Improved adsorption energetics ...... ew-Burke-Ernzerhof functionals
@en
Improved adsorption energetics ...... ew-Burke-Ernzerhof functionals
@nl
prefLabel
Improved adsorption energetics ...... ew-Burke-Ernzerhof functionals
@en
Improved adsorption energetics ...... ew-Burke-Ernzerhof functionals
@nl
P356
P1433
P1476
Improved adsorption energetics ...... ew-Burke-Ernzerhof functionals
@en
P2093
L. B. Hansen
P304
P356
10.1103/PHYSREVB.59.7413
P407
P577
1999-03-15T00:00:00Z