Optimized Slater-type basis sets for the elements 1-118.
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A simple complex on the verge of breakdown: isolation of the elusive cyanoformate ionRaman under nitrogen. The high-resolution Raman spectroscopy of crystalline uranocene, thorocene, and ferroceneStepwise catalytic mechanism via short-lived intermediate inferred from combined QM/MM MERP and PES calculations on retaining glycosyltransferase ppGalNAcT2Understanding E2 versus SN2 Competition under Acidic and Basic ConditionsMetallofullerenol Gd@C₈₂(OH)₂₂ distracts the proline-rich-motif from putative binding on the SH3 domain.Assessment of amide I spectroscopic maps for a gas-phase peptide using IR-UV double-resonance spectroscopy and density functional theory calculationsExperimental and theoretical investigations of the self-association of oxaliplatin.Data for molecular dynamics simulations of B-type cytochrome c oxidase with the Amber force fieldAn ab initio study on the ground and low-lying doublet electronic states of SbO2.Pentavalent lanthanide nitride-oxides: NPrO and NPrO- complexes with N≡Pr triple bondsUse of Broken-Symmetry Density Functional Theory To Characterize the IspH Oxidized State: Implications for IspH Mechanism and Inhibition.A joint photoelectron spectroscopy and theoretical study on the electronic structure of UCl5- and UCl5.Ultrathin rhodium nanosheets.Identification of an iridium-containing compound with a formal oxidation state of IX.Large excited state two photon absorptions in the near infrared region of surprisingly stable radical cations of (ferrocenyl)indenes.Heteroleptic diimine copper(I) complexes with large extinction coefficients: synthesis, quantum chemistry calculations and physico-chemical properties.s-Block metallabenzene: aromaticity and hydrogen adsorption.Shedding light on the photochemistry of coinage-metal phosphorescent materials: a time-resolved Laue diffraction study of an Ag(I)-Cu(I) tetranuclear complexSpin-orbit effects in square-planar Pt(II) complexes with bidentate and terdentate ligands: theoretical absorption/emission spectroscopy.Exploring the nature of silicon-noble gas bonds in H3SiNgNSi and HSiNgNSi compounds (Ng = Xe, Rn).The effect of leaving radical on the formation of tetrahydroselenophene by SHi ring closure: an experimental and computational study.Interplay of Exciton Coupling and Large-Amplitude Motions in the Vibrational Circular Dichroism Spectrum of Dehydroquinidine.Laser Ablation Synthesis of Gold Selenides by using a Mass Spectrometer as a Synthesizer: Laser Desorption Ionization Time-of-Flight Mass Spectrometry.π-Extended diketopyrrolopyrrole-porphyrin arrays: one- and two-photon photophysical investigations and theoretical studies.A theoretical study of ruthenium complexes with 2,2'-biimidazole-like ligands: structural, optical and emissive properties.Pi-pi stacking tackled with density functional theoryDescription of excited states in [Re(Imidazole)(CO)3 (Phen)](+) including solvent and spin-orbit coupling effects: Density functional theory versus multiconfigurational wavefunction approach.On the calculation of second-order magnetic properties using subsystem approaches in a relativistic framework.Metal-metal bonding in 1st, 2nd and 3rd row transition metal complexes: a topological analysis.Direct estimate of the internal π-donation to the carbene centre within N-heterocyclic carbenes and related moleculesOn the Origins of the Linear Free Energy Relationships: Exploring the Nature of the Off-Diagonal Coupling Elements in S(N)2 Reactions.Nonlinear d(10)-ML2 Transition-Metal Complexes.Theoretical Studies on Structures, Properties and Dominant Debromination Pathways for Selected Polybrominated Diphenyl Ethers.Halogen Bonding versus Hydrogen Bonding: A Molecular Orbital Perspective.Competition between drum and quasi-planar structures in RhB18-: motifs for metallo-boronanotubes and metallo-borophenes.Phenyl derivative of iron 5,10,15-tritolylcorrole.Structural and electronic properties of uranium-encapsulated Au₁₄ cage.Macrocycles All Aflutter: Substitution at an Allylic Center Reveals Conformational Dynamics of [13]-Macrodilactones.A non-empirical calculation of 2p core-electron excitation in compounds with 3d transition metal ions using ligand-field and density functional theory (LFDFT).Liberation of H2 from (o-C6H4Me)3P-H(+) + (-)H-B(p-C6F4H)3 ion-pair: A transition-state in the minimum energy path versus the transient species in Born-Oppenheimer molecular dynamics.
P2860
Q28237452-BD8229FE-BF3F-4C5E-9911-A133407D2DB6Q28273294-5FE48C8E-3FF1-41FC-BEBB-5AF593122DF5Q28545816-98EF42BE-3176-405A-859B-613F457D4CC3Q28658172-D5B971D8-80BF-49DC-927C-3DBCA2590A58Q30009919-A473D5A7-E559-4F0F-9794-624D43313E5DQ30363602-5A5D93E2-22CF-4856-8F34-DBB13A02D3D7Q30830211-45F036B0-D0A8-4006-A898-3A6B3764A395Q31122812-FC1ED41F-0039-47E0-86A1-ABAECE7DB516Q33255834-33F35997-81FE-495A-B7AA-3EF3527DDEE2Q33698212-7C0A0BC4-9C5B-478F-8A3D-F285BF4D0FD7Q34155674-5DB5C7DC-6910-49B3-AFCF-845489970038Q34357519-57300B64-C1A1-4B36-A633-E463229EE088Q34398453-3DF3C27C-37EF-4F34-874D-FA4981BB497DQ34444662-2DAED6DB-DE0F-4D12-8602-8678E68F839EQ34788877-7D1711E4-4150-4837-81E0-51128CE59857Q34975984-D8DDFD5E-4F71-452A-A811-1FAA0D88A335Q35024686-8B3FEDE7-CB98-4AB9-B7F6-BA98AA109697Q35042834-D088B7C7-2098-4A9A-AC01-619FE1CDEAB1Q35227669-3DE0C5AF-09D9-48D6-8392-5607D73016DEQ35381715-1FBC3DA8-4C1D-4A3C-8586-0844320AC90EQ35537249-FE0D18FA-65A8-4A1B-895B-4DD5205D9E20Q35854055-25B67E34-DAB7-4F9D-B75F-2211C6AD3829Q36069910-7C259D60-BD9A-443B-92C5-749BA88FF6EDQ36083289-6B0CC6B8-0798-46EA-BF77-C10816D554C9Q36084638-E38DABEF-49BD-41DC-9D57-B44FEBDCD262Q36087700-C6E1399D-BA15-4076-A684-ACC435467305Q36100675-98C7572B-EBFE-4EC5-A642-431D4B476DB1Q36304060-94B78B78-5711-4CF0-8852-06D578F0E6C2Q36351498-BC1F31EF-62E8-4EE9-A7E3-85603EBF4264Q36524958-F6EB977F-6834-4170-86A1-B43B407DBE9CQ36529666-41EE8E2D-3CD7-4996-A60A-E62740E8A993Q36990171-5CAE3DC0-9261-4EC1-AFD7-931F139C2CEEQ37050746-9043C26F-79C5-4785-A897-8AC1BB84B237Q37580392-A842FB73-3F0F-47F4-B704-6586461C160CQ37707854-5574A51B-F712-4D90-A380-8B0E6381C13FQ37727701-AB16CA51-2E6B-4A86-B551-884D1F441145Q37733255-75B542AA-FB5D-4417-9EDC-9318AF48E64BQ38636770-7F9657EF-0020-4C17-A768-FC1256A85B5DQ38660572-1846B7A2-62D6-4BA5-B7F8-9EDA2EC90971Q38688523-A5AC9774-ACDA-405B-9C6E-D47DC5B1A95A
P2860
Optimized Slater-type basis sets for the elements 1-118.
description
2003 nî lūn-bûn
@nan
2003 թուականի Յուլիսին հրատարակուած գիտական յօդուած
@hyw
2003 թվականի հուլիսին հրատարակված գիտական հոդված
@hy
2003年の論文
@ja
2003年論文
@yue
2003年論文
@zh-hant
2003年論文
@zh-hk
2003年論文
@zh-mo
2003年論文
@zh-tw
2003年论文
@wuu
name
Optimized Slater-type basis sets for the elements 1-118.
@ast
Optimized Slater-type basis sets for the elements 1-118.
@en
Optimized Slater-type basis sets for the elements 1-118.
@nl
type
label
Optimized Slater-type basis sets for the elements 1-118.
@ast
Optimized Slater-type basis sets for the elements 1-118.
@en
Optimized Slater-type basis sets for the elements 1-118.
@nl
prefLabel
Optimized Slater-type basis sets for the elements 1-118.
@ast
Optimized Slater-type basis sets for the elements 1-118.
@en
Optimized Slater-type basis sets for the elements 1-118.
@nl
P356
P1476
Optimized Slater-type basis sets for the elements 1-118.
@en
P2093
Baerends EJ
Van Lenthe E
P304
P356
10.1002/JCC.10255
P577
2003-07-01T00:00:00Z