Pages that link to "Q26778446"

The following pages link to Gaussian basis sets for use in correlated molecular calculations. I. The atoms boron through neon and hydrogen (Q26778446):

Displaying 50 items.

• Mercury Is a Transition Metal: The First Experimental Evidence for HgF4 (Q22061980) (← links)
• Energy Metabolism of the Brain, Including the Cooperation between Astrocytes and Neurons, Especially in the Context of Glycogen Metabolism (Q26777075) (← links)
• Enhanced ordering reduces electric susceptibility of liquids confined to graphene slit pores (Q27345156) (← links)
• Coupled-cluster theory in quantum chemistry (Q27349878) (← links)
• Electronic decay of valence holes in clusters and condensed matter (Q27350405) (← links)
• Condensed Astatine: Monatomic and Metallic (Q27450012) (← links)
• Electron Emission from Diamondoids: A Diffusion Quantum Monte Carlo Study (Q27452783) (← links)
• Unexpected electron transfer mechanism upon AdoMet cleavage in radical SAM proteins (Q27657165) (← links)
• A simple complex on the verge of breakdown: isolation of the elusive cyanoformate ion (Q28237452) (← links)
• Explicitly correlated Wn theory: W1-F12 and W2-F12 (Q28263240) (← links)
• Heats of formation of platonic hydrocarbon cages by means of high-level thermochemical procedures (Q28263822) (← links)
• Quantitative molecular thermochemistry based on path integrals (Q28265744) (← links)
• W4 theory for computational thermochemistry: In pursuit of confident sub-kJ/mol predictions (Q28268569) (← links)
• Crystal structure determination of the nonclassical 2-norbornyl cation (Q28294008) (← links)
• IR, Raman, and UV/Vis spectra of corannulene for use in possible interstellar identification (Q28294272) (← links)
• Performance of W4 theory for spectroscopic constants and electrical properties of small molecules (Q28295762) (← links)
• The correlation consistent composite approach (ccCA): an alternative to the Gaussian-n methods (Q28303384) (← links)
• The lipopolysaccharide from Capnocytophaga canimorsus reveals an unexpected role of the core-oligosaccharide in MD-2 binding (Q28483218) (← links)
• The future of airborne sulfur-containing particles in the absence of fossil fuel sulfur dioxide emissions (Q28607595) (← links)
• Discovery and Mechanistic Characterization of Selective Inhibitors of H2S-producing Enzyme: 3-Mercaptopyruvate Sulfurtransferase (3MST) Targeting Active-site Cysteine Persulfide (Q28817472) (← links)
• Ab Initio Computational Study of Chromate Molecular Anion Adsorption on the Surfaces of Pristine and B- or N-Doped Carbon Nanotubes and Graphene (Q28818260) (← links)
• Dynamical importance of van der Waals saddle and excited potential surface in C((1)D)+D2 complex-forming reaction (Q28818727) (← links)
• The reaction of methyl peroxy and hydroxyl radicals as a major source of atmospheric methanol (Q28821559) (← links)
• Laboratory measurements and astronomical search for the HSO radical (Q28822357) (← links)
• Donor-acceptor-structured 1,4-diazatriphenylene derivatives exhibiting thermally activated delayed fluorescence: design and synthesis, photophysical properties and OLED characteristics (Q28822402) (← links)
• A path integral approach to molecular thermochemistry (Q29012260) (← links)
• Shifted-contour auxiliary field Monte Carlo for ab initio electronic structure: Straddling the sign problem (Q29030193) (← links)
• Exotic isomers of dicyanoacetylene: A density functional theory and ab initio study (Q29031847) (← links)
• Taking the Aromaticity out of Aromatic Interactions (Q29391485) (← links)
• The size consistency of multi-reference Møller–Plesset perturbation theory (Q29391635) (← links)
• The aurophilic attraction as interpreted by local correlation methods (Q29397200) (← links)
• Infrared spectroscopy of ionized corannulene in the gas phase (Q30040214) (← links)
• Further benchmarks of a composite, convergent, statistically calibrated coupled-cluster-based approach for thermochemical and spectroscopic studies (Q30049002) (← links)
• The IX (X=O,N,C) Double Bond in Hypervalent Iodine Compounds: Is it Real? (Q30052081) (← links)
• DLPNO-CCSD(T) scaled methods for the accurate treatment of large supramolecular complexes (Q30100997) (← links)
• Accurate van der Waals force field for gas adsorption in porous materials. (Q30101058) (← links)
• Importance of explicit smeared lone-pairs in anisotropic polarizable molecular mechanics. Torture track angular tests for exchange-repulsion and charge transfer contributions. (Q30101065) (← links)
• Molecular polymorphism: microwave spectra, equilibrium structures, and an astronomical investigation of the HNCS isomeric family. (Q30276234) (← 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)
• How cations change peptide structure. (Q30352083) (← links)
• Strength of a bifurcated H bond. (Q30359748) (← links)
• Conformational Preferences in Small Peptide Models: The Relevance of cis/trans-Conformations. (Q30391928) (← links)
• Joint Raman spectroscopic and quantum chemical analysis of the vibrational features of Cs2RuO4 (Q30400911) (← links)
• A Stable Aminothioketyl Radical in the Gas Phase (Q30403159) (← links)
• Matrix Infrared Spectroscopic and Computational Investigations of the Lanthanide−Methylene Complexes CH2LnF2 with Single Ln−C Bonds (Q30452922) (← links)
• Structures of cage, prism, and book isomers of water hexamer from broadband rotational spectroscopy (Q30455508) (← links)
• Infrared spectroscopic and theoretical studies of the OTiF2, OZrF2 and OHfF2 molecules with terminal oxo ligands (Q30455972) (← links)
• Recognition of methylated DNA through methyl-CpG binding domain proteins. (Q30512312) (← links)
• Benchmarks for 0-0 transitions of aromatic organic molecules: DFT/B3LYP, ADC(2), CC2, SOS-CC2 and SCS-CC2 compared to high-resolution gas-phase data. (Q30575415) (← links)
• Accurate quantum chemical energies for tetrapeptide conformations: why MP2 data with an insufficient basis set should be handled with caution (Q30588373) (← links)