cclib: A library for package-independent computational chemistry algorithms
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Open Data, Open Source and Open Standards in chemistry: The Blue Obelisk five years onOpen Babel: An open chemical toolboxOpen source molecular modelingThe Quixote project: Collaborative and Open Quantum Chemistry data management in the Internet ageA Close Look at the Structure of the TiO2-APTES Interface in Hybrid Nanomaterials and Its Degradation Pathway: An Experimental and Theoretical StudySpectroscopic properties of Zn(salphenazine) complexes and their application in small molecule organic solar cells.A phthalazine-based two-in-one chromogenic receptor for detecting Co(2+) and Cu(2+) in an aqueous environment.A Turn-on Fluorescent Chemosensor for Zn(2+) Based on Quinoline in Aqueous Media.Sulfur K-edge X-ray absorption spectroscopy and density functional theory calculations on monooxo Mo(IV) and bisoxo Mo(VI) bis-dithiolenes: insights into the mechanism of oxo transfer in sulfite oxidase and its relation to the mechanism of DMSO reduWater-soluble alkylated bis{4'-(4-pyridyl)-2,2':6',2''-terpyridine}ruthenium(II) complexes for use as photosensitizers in water oxidation: a complementary experimental and TD-DFT investigation.Trans,trans,trans-[PtIV(N3)2(OH)2(py)(NH3)]: a light-activated antitumor platinum complex that kills human cancer cells by an apoptosis-independent mechanism.Sulfur K-edge X-ray absorption spectroscopy and density functional calculations on Mo(IV) and Mo(VI)=O bis-dithiolenes: insights into the mechanism of oxo transfer in DMSO reductase and related functional analoguesNew group 11 complexes with metal-selenium bonds of methyldiphenylphosphane selenide: a solid state, solution and theoretical investigation.Algorithm 937: MINRES-QLP for Symmetric and Hermitian Linear Equations and Least-Squares Problems.Ruthmycin, a new tetracyclic polyketide from Streptomyces sp. RM-4-15.From intercalation to groove binding: switching the DNA-binding mode of isostructural transition-metal complexes.Chalcogenidobis(ene-1,2-dithiolate)molybdenum(IV) complexes (chalcogenide E = O, S, Se): probing Mo≡E and ene-1,2-dithiolate substituent effects on geometric and electronic structure.Toward control of electron transfer in donor-acceptor molecules by bond-specific infrared excitation.New meso-substituted corroles possessing pentafluorophenyl groups--synthesis and spectroscopic characterization.A new Dual-Channel Chemosensor Based on Chemodosimeter Approach for Detecting Cyanide in Aqueous Solution: a Combination of Experimental and Theoretical Studies.Ultrafast Photoinduced Charge Separation Leading to High-Energy Radical Ion-Pairs in Directly Linked Corrole-C60 and Triphenylamine-Corrole-C60 Donor-Acceptor Conjugates.Fluorescence-suppressed time-resolved Raman spectroscopy of pharmaceuticals using complementary metal-oxide semiconductor (CMOS) single-photon avalanche diode (SPAD) detector.Substrate and metal control of barrier heights for oxo transfer to Mo and W bis-dithiolene sitesThe impact of solvents on the singlet and triplet states of selected fluorine corroles - absorption, fluorescence, and optoacoustic studies.Tailoring enzymes involved in the biosynthesis of angucyclines contain latent context-dependent catalytic activities.Spectroscopic studies of bridge contributions to electronic coupling in a donor-bridge-acceptor biradical system.Tuning the Emission of Cationic Iridium (III) Complexes Towards the Red Through Methoxy Substitution of the Cyclometalating Ligand.Arrangement of Proteinogenic α-Amino Acids on a Cyclic Peptide Comprising Alternate Biphenyl-Cored ζ-Amino Acids.Furan and Julolidine-Based "Turn-on" Fluorescence Chemosensor for Detection of F- in a Near-Perfect Aqueous Solution.Phosphaalkenylidene bridged ferrocenes.Strong orbital interaction in a weak CH-π hydrogen bonding system.Electronic control of the "Bailar twist" in formally d0-d2 molybdenum tris(dithiolene) complexes: a sulfur K-edge X-ray absorption spectroscopy and density functional theory study.Ultrafast transient IR spectroscopy and DFT calculations of ruthenium(ii) polypyridyl complexesCombatting AMR: photoactivatable ruthenium(ii)-isoniazid complex exhibits rapid selective antimycobacterial activity.Low-spin [MII(L)2] and [MIII(L)2]+ (M = Fe and Co) complexes of tridentate azo-containing pyridine/pyrazine amide ligands: structures, properties and redox potential correlations.A fluorescence 'turn-on' chemodosimeter for the specific detection of Pd2+ by a rhodamine appended Schiff base and its application in live cell imaging.ExcelAutomat: a tool for systematic processing of files as applied to quantum chemical calculations.Application-oriented computational studies on a series of D-π-A structured porphyrin sensitizers with different electron-donor groups.Enhancing Photocatalytic Hydrogen Generation: the Impact of the Peripheral Ligands in Ru/Pd and Ru/Pt Complexes.Excited State N-H Tautomer Selectivity in the Singlet Energy Transfer of a Zinc(II)-Porphyrin-Truxene-Corrole Assembly.
P2860
Q21092921-11A599CC-644A-4301-BCA1-9DF0465044EEQ21198766-6655488C-890B-4617-ADC7-D3E369BFC04CQ28598346-9B2206C3-CA14-45EF-9C19-FB88E0F5F4BDQ28743257-27A9295B-D28B-4155-89AA-FD4D1B46751AQ28817323-A87E21A3-1874-45DA-A978-C8EED7EBB3E1Q30683771-61FA618F-1D92-42C6-8B06-D1E564C57882Q30977781-EBDA4EF1-0C00-4A2E-A788-C3CD14D444CFQ31039064-42F4C84A-CA60-4D1E-B270-00681AAEE324Q33816268-5EB08676-B802-4631-9975-7F2F9526E911Q33872325-53497321-9937-4D4C-98F0-950BDBE59BD9Q33923112-A17B38B0-6423-4F6B-AFEF-A7B2F6216CADQ34007410-28A9FD7D-D579-420B-AA09-E1E7B037A9A5Q34047385-C2121BC5-38BE-422D-90C2-2A21A5AE5EDCQ34350266-5ED56351-72D1-4118-8D69-DE6C5C1B8F9AQ34392079-0E83286B-723D-444B-B5EF-B86B3AEBAAD0Q35134070-15805B1E-D6E5-4F3A-8450-7398171DA7ACQ35200974-F6AC78BB-819B-4F70-95B7-4393B4597260Q35530599-3D4CC3E2-B1F3-4961-A925-8D5C552B2F4BQ35565340-4338D77C-9737-4DAA-B308-98F9897D3607Q35738209-5E22D4DF-BA6D-46C5-A4A6-DA590689FEB6Q35795149-77806085-FCD4-40DD-BFB2-BE4D012CFA79Q35835479-3641E94E-F548-47C0-A253-C312EFF2265AQ35869106-A7767CF9-AB50-497E-8073-8D6A2705FB8FQ35927402-E5EADFFE-B545-426B-813E-AD39F6D1369DQ35992635-F121891E-A0B2-4C8C-9287-EA14CF0DA4B5Q36100947-71F6D0A6-EA40-42E2-B6FA-89057011F508Q36288643-9C21B368-C91B-4427-9774-036BD6183FE4Q36339494-489F2407-9A8A-4B4F-9E23-FAEB0FE99DBBQ36344217-83676C77-5282-4B9A-A157-753EA1DBC6CFQ36345647-99031819-ABC4-4FBB-836C-8D0662E18B4BQ36633469-9BB6578D-9FA1-45ED-98FC-A57E2504A5ADQ37037844-230B9D81-F8EE-45D6-977E-C161728996B6Q37641185-C7101B6C-FB1A-4CDB-B7A2-ECD27BFA69D7Q37720315-AD34A797-698E-4F1A-A7EB-4D2773166B3DQ38626067-6BFF8D5D-89F3-43C4-B377-B0D52FF2F523Q38691277-76812C1D-81BF-49C9-A9D0-725B1FDF0104Q38720771-46581517-E2E8-4988-8238-7CDAE1865A03Q38947486-34DC5BA9-4FB9-4354-988E-967A1E8238E4Q38962537-7F07F8DE-FBBD-4379-9FFE-64514F9CD634Q38996052-46E35F33-EAC2-42D1-B306-3E2C06303D5D
P2860
cclib: A library for package-independent computational chemistry algorithms
description
2008 nî lūn-bûn
@nan
2008 թուականին հրատարակուած գիտական յօդուած
@hyw
2008 թվականին հրատարակված գիտական հոդված
@hy
2008年の論文
@ja
2008年論文
@yue
2008年論文
@zh-hant
2008年論文
@zh-hk
2008年論文
@zh-mo
2008年論文
@zh-tw
2008年论文
@wuu
name
cclib: A library for package-independent computational chemistry algorithms
@ast
cclib: A library for package-independent computational chemistry algorithms
@en
cclib: A library for package-independent computational chemistry algorithms
@nl
type
label
cclib: A library for package-independent computational chemistry algorithms
@ast
cclib: A library for package-independent computational chemistry algorithms
@en
cclib: A library for package-independent computational chemistry algorithms
@nl
prefLabel
cclib: A library for package-independent computational chemistry algorithms
@ast
cclib: A library for package-independent computational chemistry algorithms
@en
cclib: A library for package-independent computational chemistry algorithms
@nl
P356
P1476
cclib: A library for package-independent computational chemistry algorithms
@en
P2093
Adam L. Tenderholt
Noel M. O'boyle
P304
P356
10.1002/JCC.20823
P577
2008-01-01T00:00:00Z