about
Small Atomic Orbital Basis Set First-Principles Quantum Chemical Methods for Large Molecular and Periodic Systems: A Critical Analysis of Error SourcesAzurin as a Protein Scaffold for a Low-coordinate Nonheme Iron Site with a Small-molecule Binding PocketExplicitly correlated Wn theory: W1-F12 and W2-F12Chemical bonding in aqueous hexacyano cobaltate from photon- and electron-detection perspectivesA conceptual DFT study of the molecular properties of glycating carbonyl compoundsExperimental and theoretical investigations on the high-electron donor character of pyrido-annelated N-heterocyclic carbenesImpacts of Conformational Geometries in Fluorinated AlkanesTurbomoleTrigonal antiprismatic Co(ii) single molecule magnets with large uniaxial anisotropies: importance of Raman and tunneling mechanisms.Activation of a water molecule using a mononuclear Mn complex: from Mn-aquo, to Mn-hydroxo, to Mn-oxyl via charge compensation.The Two Faces of Tetramethylcyclam in Iron Chemistry: Distinct Fe-O-M Complexes Derived from [FeIV(Oanti/syn)(TMC)]2+ Isomers.Phantom ring-closing condensation polymerization: towards antibacterial oligoguanidines.Cytotoxicity of Pyrazine-Based Cyclometalated (C^Npz^C)Au(III) Carbene Complexes: Impact of the Nature of the Ancillary Ligand on the Biological Properties.Unusual mechanism for H3(+) formation from ethane as obtained by femtosecond laser pulse ionization and quantum chemical calculations.Highly luminescent octanuclear Au(I)-Cu(I) clusters adopting two structural motifs: the effect of aliphatic alkynyl ligands.Nonheme oxo-iron(IV) intermediates form an oxyl radical upon approaching the C-H bond activation transition state.Rapid X-ray photoreduction of dimetal-oxygen cofactors in ribonucleotide reductase.Communication: two-component ring-coupled-cluster computation of the correlation energy in the random-phase approximation.Photosynthesis. Electronic structure of the oxygen-evolving complex in photosystem II prior to O-O bond formation.Structure evolution of nanoparticulate Fe2O3.Unveiling the non-covalent interactions of molecular homodimers by dispersion-corrected DFT calculations and collision-induced broadening of ro-vibrational transitions: application to (CH2F2)2 and (SO2)2.Density functional theory and hydrogen bonds: are we there yet?Simulation of X-ray absorption spectra with orthogonality constrained density functional theoryX-ray Absorption and Emission Study of Dioxygen Activation by a Small-Molecule Manganese ComplexFast, accurate evaluation of exact exchange: The occ-RI-K algorithmUV laser photoactivation of hexachloroplatinate bound to individual nucleobases in vacuo as molecular level probes of a model photopharmaceutical.A highly efficient directional molecular white-light emitter driven by a continuous-wave laser diode.β-Nitro-5,10,15-tritolylcorroles.Identifying the Tautomeric Form of a Deoxyguanosine-Estrogen Quinone Intermediate.Computational Prediction of the Protonation Sites of Ac-Lys-(Ala)n-Lys-NH2 Peptides through Conceptual DFT Descriptors.A multifunctional catalyst that stereoselectively assembles prodrugs.Cheap but accurate calculation of chemical reaction rate constants from ab initio data, via system-specific, black-box force fields.Electronic transition moments of 6-methyl isoxanthopterin--a fluorescent analogue of the nucleic acid base guanineAminoacyl-tRNA substrate and enzyme backbone atoms contribute to translational quality control by YbaKSelective, Tunable O2 Binding in Cobalt(II)-Triazolate/Pyrazolate Metal-Organic Frameworks.Photophysical properties of pyrrolocytosine, a cytosine fluorescent base analogue.Binding free energies in the SAMPL5 octa-acid host-guest challenge calculated with DFT-D3 and CCSD(T).Comparative electronic structures of nitrogenase FeMoco and FeVco.Computing vibrational spectra from ab initio molecular dynamics.Using dispersion-corrected density functional theory to understand supramolecular binding thermodynamics.
P2860
Q26745713-B6E188DC-9BAA-48D6-9D8E-C124D238447DQ27675182-31F8137C-4BFA-48F1-8A48-0C06B8A415C8Q28263240-FB53A839-0E5A-45AB-B2EF-0B8CA4E7B551Q28816932-A5F60583-6E17-4875-8977-50D265B17C87Q28818546-B9C694D1-6412-49E1-A203-6DF3201FF530Q28820943-DDD5A130-EF3B-4308-9AF9-B3BF8815DC6CQ28830233-224E35F5-41CF-4D0A-A378-2341147FCC51Q29543600-BEFEC706-CC1D-43D4-A522-12EAB8A08858Q30368400-B0F2DCED-58F4-46F9-BC46-74C624391A1AQ30576856-407467D5-05E3-4123-AA1F-B0FB155ADF3FQ31150445-423F340A-B649-4D34-99A7-CB3D143B8119Q33450464-63F1CB64-E684-44FB-AA05-626002854337Q33696556-189E4F47-0FB5-4C66-BF17-2F95F61C6535Q33853138-D9C6B552-F718-472B-BC58-FC148DBE944FQ34014689-86F761DB-3D8C-4227-92B5-18A57B039DF2Q34534021-0F5F194F-399D-4FFE-BD01-EB432D1C0FE9Q34582760-3188FFB7-B3AF-4592-9028-402D25520FC5Q35062682-4169CE90-425F-4D7E-96D7-BABED8B30CCCQ35225241-DF862262-9529-42A0-A434-52A85E7C1F1CQ35542626-CED22AD4-FF3C-4A56-82A3-D417AF36BC29Q35549559-9C1FC362-22DB-4CF4-A833-E15DC28B91C9Q35562600-DCDFC893-D56F-4AD3-B443-6E068AF6C2CDQ35666036-567CD864-B6F5-4654-9106-1EFC67531E3BQ35828336-32743856-5D7D-4998-AF1E-C55840D8A0E2Q35862889-7AD6C4BE-1FFE-49B0-8CB7-6DCF380A2B2BQ36023114-682C1E96-DC2C-460E-A969-6A7663C1D5E9Q36047805-837B37F4-F57A-40DE-8CDF-29D6FC07DCFCQ36054417-F2E9F9D8-A0D9-4EE5-BF93-194C53030659Q36107447-FC7E2BEA-3E23-4B7A-8244-FBE999A4314BQ36320708-CC8D815F-D324-43A5-8A32-0EB76C96CCC5Q36357128-8FD9F91F-0150-4C56-AEE3-0851D6736BC5Q36358838-F6EE21B3-95E7-48EF-A4DC-A487E13E5B9EQ36559229-58F3CB0D-F2D4-48F8-B41D-277A009A5699Q36696214-E2E77DE5-23A0-4C56-A4AD-24328F1B0887Q36990886-BA0F9480-4424-4964-ADDA-414C20385F84Q37270434-3F867242-BF6C-4ABB-99D0-BA3850F2D363Q37588656-2BF7B819-557D-405B-B39E-ABA28A2202DFQ37661209-D35A24CF-44BD-42BA-B27E-BD152AE130BBQ38082326-F713565E-7C34-4D43-B011-13001BFD3CD8Q38270293-FA091EF5-858C-4402-ABD3-C420524CB34C
P2860
description
2006 nî lūn-bûn
@nan
2006年の論文
@ja
2006年学术文章
@wuu
2006年学术文章
@zh
2006年学术文章
@zh-cn
2006年学术文章
@zh-hans
2006年学术文章
@zh-my
2006年学术文章
@zh-sg
2006年學術文章
@yue
2006年學術文章
@zh-hant
name
Accurate Coulomb-fitting basis sets for H to Rn.
@en
Accurate Coulomb-fitting basis sets for H to Rn.
@nl
type
label
Accurate Coulomb-fitting basis sets for H to Rn.
@en
Accurate Coulomb-fitting basis sets for H to Rn.
@nl
prefLabel
Accurate Coulomb-fitting basis sets for H to Rn.
@en
Accurate Coulomb-fitting basis sets for H to Rn.
@nl
P356
P1476
Accurate Coulomb-fitting basis sets for H to Rn.
@en
P304
P356
10.1039/B515623H
P407
P577
2006-01-03T00:00:00Z