Gaussian basis sets for accurate calculations on molecular systems in gas and condensed phases.
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Impeding (99)Tc(IV) mobility in novel waste forms.Assigning the EPR Fine Structure Parameters of the Mn(II) Centers in Bacillus subtilis Oxalate Decarboxylase by Site-Directed Mutagenesis and DFT/MM CalculationsLigand substitutions between ruthenium-cymene compounds can control protein versus DNA targeting and anticancer activity.The Effect of Excess Electron and hole on CO2 Adsorption and Activation on Rutile (110) surfaceStructure, dynamics and stability of water/scCO2/mineral interfaces from ab initio molecular dynamics simulationsSO2 Solvation in the 1-Ethyl-3-Methylimidazolium Thiocyanate Ionic Liquid by Incorporation into the Extended Cation-Anion NetworkFirst-Principles Monte Carlo Simulations of Reaction Equilibria in Compressed VaporsFulleretic Well-Defined Scaffolds: Donor-Fullerene Alignment Through Metal Coordination and Its Effect on PhotophysicsThermal control of sequential on-surface transformation of a hydrocarbon molecule on a copper surfaceGeneralization of the electronic susceptibility for arbitrary molecular geometries.Dynamical Dimension to the Hofmeister Series: Insights from First-Principles Simulations.Ab initio H2O in realistic hydrophilic confinement.Pathway for Mn-cluster oxidation by tyrosine-Z in the S2 state of photosystem II.Following solid-acid-catalyzed reactions by MAS NMR spectroscopy in liquid phase--zeolite-catalyzed conversion of cyclohexanol in water.Covalency of hydrogen bonds in liquid water can be probed by proton nuclear magnetic resonance experiments.Reticular synthesis of porous molecular 1D nanotubes and 3D networks.A new piece in the puzzle of lithium/air batteries: computational study on the chemical stability of propylene carbonate in the presence of lithium peroxide.Tuning the Electronic Structure of Anatase Through FluorinationThe Influence of Intrinsic Framework Flexibility on Adsorption in Nanoporous Materials.An atomistic picture of the regeneration process in dye sensitized solar cells.Metal-Organic Nanosheets Formed via Defect-Mediated Transformation of a Hafnium Metal-Organic Framework.Role of water in atomic resolution AFM in solutions.Identifying tips for intramolecular NC-AFM imaging via in situ fingerprinting.Planar hexagonal B(36) as a potential basis for extended single-atom layer boron sheets.Site-selective adsorption of phthalocyanine on h-BN/Rh(111) nanomesh.Liquid-metal electrode to enable ultra-low temperature sodium-beta alumina batteries for renewable energy storage.The stability and electronic properties of novel three-dimensional graphene-MoS2 hybrid structure.Multiple Proton Confinement in the M2 Channel from the Influenza A VirusAtomic and electronic structures of an extremely fragile liquidAn AIMD study of the CPD repair mechanism in water: reaction free energy surface and mechanistic implications.Dynamic formation of single-atom catalytic active sites on ceria-supported gold nanoparticles.Relationship between topological order and glass forming ability in densely packed enstatite and forsterite composition glassesSimple metal under tensile stress: layer-dependent herringbone reconstruction of thin potassium films on graphite.Efficient parametrization of complex molecule-surface force fields.Quantum-dot-in-perovskite solids.Magnetic fingerprint of individual Fe4 molecular magnets under compression by a scanning tunnelling microscope.Structure and properties of Al-MIL-53-ADP, a breathing MOF based on the aliphatic linker molecule adipic acid.Atomistic description of thiostannate-capped CdSe nanocrystals: retention of four-coordinate SnS4 motif and preservation of Cd-rich stoichiometryA mechanism of Cu work function reduction in CsBr/Cu photocathodes.Role of proton ordering in adsorption preference of polar molecule on ice surface
P2860
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P2860
Gaussian basis sets for accurate calculations on molecular systems in gas and condensed phases.
description
2007 nî lūn-bûn
@nan
2007 թուականի Սեպտեմբերին հրատարակուած գիտական յօդուած
@hyw
2007 թվականի սեպտեմբերին հրատարակված գիտական հոդված
@hy
2007年の論文
@ja
2007年論文
@yue
2007年論文
@zh-hant
2007年論文
@zh-hk
2007年論文
@zh-mo
2007年論文
@zh-tw
2007年论文
@wuu
name
Gaussian basis sets for accura ...... s in gas and condensed phases.
@ast
Gaussian basis sets for accura ...... s in gas and condensed phases.
@en
Gaussian basis sets for accura ...... s in gas and condensed phases.
@nl
type
label
Gaussian basis sets for accura ...... s in gas and condensed phases.
@ast
Gaussian basis sets for accura ...... s in gas and condensed phases.
@en
Gaussian basis sets for accura ...... s in gas and condensed phases.
@nl
prefLabel
Gaussian basis sets for accura ...... s in gas and condensed phases.
@ast
Gaussian basis sets for accura ...... s in gas and condensed phases.
@en
Gaussian basis sets for accura ...... s in gas and condensed phases.
@nl
P356
P1476
Gaussian basis sets for accura ...... ms in gas and condensed phases
@en
P2093
Jürg Hutter
P304
P356
10.1063/1.2770708
P407
P577
2007-09-01T00:00:00Z