Gaussian basis sets for use in correlated molecular calculations. I. The atoms boron through neon and hydrogen
about
Energy Metabolism of the Brain, Including the Cooperation between Astrocytes and Neurons, Especially in the Context of Glycogen MetabolismEnhanced ordering reduces electric susceptibility of liquids confined to graphene slit poresCoupled-cluster theory in quantum chemistryElectronic decay of valence holes in clusters and condensed matterCondensed Astatine: Monatomic and MetallicElectron Emission from Diamondoids: A Diffusion Quantum Monte Carlo StudyUnexpected electron transfer mechanism upon AdoMet cleavage in radical SAM proteinsA simple complex on the verge of breakdown: isolation of the elusive cyanoformate ionExplicitly correlated Wn theory: W1-F12 and W2-F12Heats of formation of platonic hydrocarbon cages by means of high-level thermochemical proceduresQuantitative molecular thermochemistry based on path integralsW4 theory for computational thermochemistry: In pursuit of confident sub-kJ/mol predictionsCrystal structure determination of the nonclassical 2-norbornyl cationPerformance of W4 theory for spectroscopic constants and electrical properties of small moleculesThe correlation consistent composite approach (ccCA): an alternative to the Gaussian-n methodsThe lipopolysaccharide from Capnocytophaga canimorsus reveals an unexpected role of the core-oligosaccharide in MD-2 bindingThe future of airborne sulfur-containing particles in the absence of fossil fuel sulfur dioxide emissionsDiscovery and Mechanistic Characterization of Selective Inhibitors of H2S-producing Enzyme: 3-Mercaptopyruvate Sulfurtransferase (3MST) Targeting Active-site Cysteine PersulfideAb Initio Computational Study of Chromate Molecular Anion Adsorption on the Surfaces of Pristine and B- or N-Doped Carbon Nanotubes and GrapheneDynamical importance of van der Waals saddle and excited potential surface in C((1)D)+D2 complex-forming reactionThe reaction of methyl peroxy and hydroxyl radicals as a major source of atmospheric methanolLaboratory measurements and astronomical search for the HSO radicalDonor-acceptor-structured 1,4-diazatriphenylene derivatives exhibiting thermally activated delayed fluorescence: design and synthesis, photophysical properties and OLED characteristicsA path integral approach to molecular thermochemistryShifted-contour auxiliary field Monte Carlo for ab initio electronic structure: Straddling the sign problemExotic isomers of dicyanoacetylene: A density functional theory and ab initio studyTaking the Aromaticity out of Aromatic InteractionsThe size consistency of multi-reference Møller–Plesset perturbation theoryThe aurophilic attraction as interpreted by local correlation methodsInfrared spectroscopy of ionized corannulene in the gas phaseFurther benchmarks of a composite, convergent, statistically calibrated coupled-cluster-based approach for thermochemical and spectroscopic studiesThe IX (X=O,N,C) Double Bond in Hypervalent Iodine Compounds: Is it Real?DLPNO-CCSD(T) scaled methods for the accurate treatment of large supramolecular complexes.Accurate van der Waals force field for gas adsorption in porous materials.Importance of explicit smeared lone-pairs in anisotropic polarizable molecular mechanics. Torture track angular tests for exchange-repulsion and charge transfer contributions.Molecular polymorphism: microwave spectra, equilibrium structures, and an astronomical investigation of the HNCS isomeric family.How cations change peptide structure.Strength of a bifurcated H bond.Conformational Preferences in Small Peptide Models: The Relevance of cis/trans-Conformations.Joint Raman spectroscopic and quantum chemical analysis of the vibrational features of Cs2RuO4
P2860
Q26777075-1638E691-01D9-40E5-AE6C-62FC4C8D03E9Q27345156-608C3357-6425-4A5B-9E89-0EF1B3FD071AQ27349878-0935A47B-C0BD-4EAF-957F-DC810CB49D40Q27350405-184BFED6-63E5-4BB0-85C2-F376953F041CQ27450012-9EC83652-2C0B-4455-8E42-890C7FB0293DQ27452783-0ED88D64-30C3-4F96-AE71-C2A555A3A425Q27657165-01967C16-C4AA-4C63-89D9-E27CA23DE383Q28237452-66C74DC8-2F65-40EB-986B-375A916A8B34Q28263240-0DBDEE6A-B4A2-47CC-A682-90998DCD74BEQ28263822-DA7D1D71-0FA2-4B9A-BD58-4CED1FC74DD7Q28265744-803A1047-6FD9-4A50-ABEA-FEB268CF1CB8Q28268569-A9D8F522-7A1E-4A9A-BECC-177053B526A4Q28294008-BC355BC7-A32A-4CBA-AD92-29488C5AB62FQ28295762-1C964AB7-CF5C-484B-B286-7A4E87C00021Q28303384-EC95F443-BD10-48DB-9863-68A63B8784FFQ28483218-D786A6AE-CD65-4D55-85E0-1469778CABDCQ28607595-13E10118-163D-48AE-A935-42A218908066Q28817472-4BBDC003-A016-488D-87B8-64B37AEBA456Q28818260-1B07F726-42FB-47CC-9BBA-5AD3D6C816F9Q28818727-72F7762C-7C55-4481-8B65-4AA54C7B9CAAQ28821559-C7EE93A3-A9D4-4CC4-AE85-20BF06D14F98Q28822357-DACDDD1D-4B23-4F7E-A326-46164CCB9FFBQ28822402-6E9442BE-A595-460F-81E7-FADD542ECE66Q29012260-0906E0D2-CA46-4A85-A419-D6290B0BFA18Q29030193-42C50C15-0D5B-41CB-8FD8-020A584EFA35Q29031847-C8B0AA12-0893-4162-B36C-6AAD5EEC28F8Q29391485-B5BEB1D3-AF2B-4B93-8DCC-9C5EF2B9592FQ29391635-EA27A814-6E7C-4861-9926-962E42C73B39Q29397200-B678AC76-DFC1-4A5D-B7BF-96E5AC845002Q30040214-1BC9F878-3EA6-4E02-B257-877887BD7AD9Q30049002-E89AE8FE-92CA-45A0-AFA3-FCDAB6A393BDQ30052081-91A19DCC-A952-4524-ADE9-BD44A704EE22Q30100997-F6A5B3D3-630B-454F-B47C-1258DA2EFB21Q30101058-055934CA-2AC1-4E13-8F15-4C1289194FCCQ30101065-338539B9-29F2-416F-B79B-082A66851AC1Q30276234-A3558771-4FB3-4595-A0EA-1B2913FD9431Q30352083-805FB2DF-AB4E-49F5-8CE1-FCBA46C66801Q30359748-BE04E539-C0F7-4B22-8DCA-494BD1E88FABQ30391928-10AED9ED-29A8-42CC-94A1-F62890824BE8Q30400911-40131E99-3D12-4E75-BAAD-3864210EF25D
P2860
Gaussian basis sets for use in correlated molecular calculations. I. The atoms boron through neon and hydrogen
description
1989 nî lūn-bûn
@nan
1989 թուականին հրատարակուած գիտական յօդուած
@hyw
1989 թվականին հրատարակված գիտական հոդված
@hy
1989年の論文
@ja
1989年論文
@yue
1989年論文
@zh-hant
1989年論文
@zh-hk
1989年論文
@zh-mo
1989年論文
@zh-tw
1989年论文
@wuu
name
Gaussian basis sets for use in ...... oron through neon and hydrogen
@ast
Gaussian basis sets for use in ...... oron through neon and hydrogen
@en
Gaussian basis sets for use in ...... oron through neon and hydrogen
@nl
type
label
Gaussian basis sets for use in ...... oron through neon and hydrogen
@ast
Gaussian basis sets for use in ...... oron through neon and hydrogen
@en
Gaussian basis sets for use in ...... oron through neon and hydrogen
@nl
prefLabel
Gaussian basis sets for use in ...... oron through neon and hydrogen
@ast
Gaussian basis sets for use in ...... oron through neon and hydrogen
@en
Gaussian basis sets for use in ...... oron through neon and hydrogen
@nl
P3181
P356
P1476
Gaussian basis sets for use in ...... oron through neon and hydrogen
@en
P2093
Thom H. Dunning
P3181
P356
10.1063/1.456153
P407
P577
1989-01-01T00:00:00Z