Pages that link to "Q27342464"
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The following pages link to Atoms, molecules, solids, and surfaces: Applications of the generalized gradient approximation for exchange and correlation (Q27342464):
Displaying 50 items.
- Optical properties of PbTe and PbSe (Q21708339) (← links)
- Electronic and magnetic structure of Fe 3 S 4 : GGA U investigation (Q21708375) (← links)
- Electronic structures of rocksalt, litharge, and herzenbergite SnO by density functional theory (Q21708434) (← links)
- Noncollinear magnetism in liquid oxygen: A first-principles molecular dynamics study (Q21708435) (← links)
- Crystal structure and thermodynamic stability of the lithium alanates LiAlH 4 and Li 3 AlH 6 (Q21708439) (← links)
- Adhesion, atomic structure, and bonding at the Al ( 111 ) / α − Al 2 O 3 ( 0001 ) interface: A first principles study (Q21708462) (← links)
- Pressure-induced interlinking of carbon nanotubes (Q21708474) (← links)
- From ultrasoft pseudopotentials to the projector augmented-wave method (Q21708488) (← links)
- Compression mechanisms in quasimolecular X I 3 ( X = A s , S b , B i ) solids (Q21708494) (← links)
- Ab initio calculations of structural and electronic properties of gallium solid-state phases (Q21708511) (← links)
- Density-functional thermochemistry. III. The role of exact exchange (Q25938987) (← links)
- Generalized Gradient Approximation Made Simple (Q25938998) (← links)
- In Situ and Ex Situ TEM Study of Lithiation Behaviours of Porous Silicon Nanostructures (Q27318268) (← links)
- "Conjugate channeling" effect in dislocation core diffusion: carbon transport in dislocated BCC iron (Q27329921) (← links)
- New Metallic Carbon Crystal (Q27335828) (← links)
- When Langmuir is too simple: H2 dissociation on Pd(111) at high coverage (Q27345263) (← links)
- Thermodynamics of hydrogen vacancies in MgH 2 from first-principles calculations and grand-canonical statistical mechanics (Q27347734) (← links)
- Dopant-vacancy binding effects in Li-doped magnesium hydride (Q27349083) (← links)
- Electronic and structural origin of ultraincompressibility of 5d transition-metal diborides MB(2) (M=W, Re, Os) (Q27350055) (← links)
- All-electron and pseudopotential study of the spin-polarization of the V(001) surface: LDA versus GGA (Q27350096) (← links)
- Further developments in the local-orbital density-functional-theory tight-binding method (Q27350347) (← links)
- Raman under nitrogen. The high-resolution Raman spectroscopy of crystalline uranocene, thorocene, and ferrocene (Q28273294) (← links)
- Modeling the sorption dynamics of NaH using a reactive force field (Q28278342) (← links)
- Antifungal activity of resveratrol against Botrytis cinerea is improved using 2-furyl derivatives (Q28477453) (← links)
- Promotion of iron oxide reduction and extracellular electron transfer in Shewanella oneidensis by DMSO (Q28534929) (← links)
- Platinum single-atom and cluster catalysis of the hydrogen evolution reaction (Q28589152) (← links)
- The stability and catalytic activity of W13@Pt42 core-shell structure (Q28597212) (← links)
- Synthesis and characterization of ZnS with controlled amount of S vacancies for photocatalytic H2 production under visible light (Q28649454) (← links)
- Intrinsic Origins of Crack Generation in Ni-rich LiNi0.8Co0.1Mn0.1O2 Layered Oxide Cathode Material (Q28818229) (← links)
- Density functional study of molecular interactions in secondary structures of proteins (Q28828467) (← links)
- Mapping the electrostatic force field of single molecules from high-resolution scanning probe images (Q28828884) (← links)
- Conservative tryptophan mutants of the protein tyrosine phosphatase YopH exhibit impaired WPD-loop function and crystallize with divanadate esters in their active sites (Q28829658) (← links)
- Size dependence of the structures and energetic and electronic properties of gold clusters (Q29010698) (← links)
- Arene-perfluoroarene interactions in crystal engineering: structural preferences in polyfluorinated tolans (Q29013459) (← links)
- Structure and energetics of small gold nanoclusters and their positive ions (Q29028512) (← links)
- Composition and temperature of the Earth’s core constrained by combining ab initio calculations and seismic data (Q29394976) (← links)
- Optimization of parameters for semiempirical methods V: Modification of NDDO approximations and application to 70 elements (Q29542571) (← links)
- QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials (Q29654556) (← links)
- Atomic hydrogen adsorption on a Stone–Wales defect in graphite (Q29999786) (← links)
- DFT study of the mechanism of the reaction of aminoguanidine with methylglyoxal (Q30013723) (← links)
- Deciphering aromaticity in porphyrinoids via adaptive natural density partitioning (Q30050211) (← links)
- The IX (X=O,N,C) Double Bond in Hypervalent Iodine Compounds: Is it Real? (Q30052081) (← links)
- Bonding of Multiple Noble‐Gas Atoms to CUO in Solid Neon: CUO(Ng)n (Ng=Ar, Kr, Xe; n=1, 2, 3, 4) Complexes and the Singlet–Triplet Crossover Point (Q30311910) (← links)
- Quantum mechanics simulation of protein dynamics on long timescale. (Q30328502) (← links)
- Role of heme iron coordination and protein structure in the dynamics and geminate rebinding of nitric oxide to the H93G myoglobin mutant: implications for nitric oxide sensors. (Q30352944) (← links)
- Electronic bonding analyses and mechanical strengths of incompressible tetragonal transition metal dinitrides TMN2 (TM = Ti, Zr, and Hf). (Q30369706) (← links)
- The role of weakly polar and H-bonding interactions in the stabilization of the conformers of FGG, WGG, and YGG: an aqueous phase computational study. (Q30370544) (← links)
- Performance of density functional models to reproduce observed (13)C(alpha) chemical shifts of proteins in solution (Q30371932) (← links)
- Simulation Evidence of Hexagonal-to-Tetragonal ZnSe Structure Transition: A Monolayer Material with a Wide-Range Tunable Direct Bandgap (Q30372094) (← links)
- Optimization of ionic conductivity in doped ceria (Q30398874) (← links)