Some Fundamental Issues in Ground-State Density Functional Theory: A Guide for the Perplexed.
about
The transition state for peptide bond formation reveals the ribosome as a water trapInteger versus Fractional Charge Transfer at Metal(/Insulator)/Organic Interfaces: Cu(/NaCl)/TCNEComparison of the performance of exact-exchange-based density functional methods.The open-cubane oxo-oxyl coupling mechanism dominates photosynthetic oxygen evolution: a comprehensive DFT investigation on O-O bond formation in the S4 state.Can X-ray constrained Hartree-Fock wavefunctions retrieve electron correlation?Alignment of electronic energy levels at electrochemical interfaces.Quantum-chemical insights into mixed-valence systems: within and beyond the Robin-Day scheme.Applications of density functional theory to iron-containing molecules of bioinorganic interest.Size-dependent properties of transition metal clusters: from molecules to crystals and surfaces--computational studies with the program ParaGauss.Quantum Chemical Spin Densities for Radical Cations of Photosynthetic Pigment Models.Accurate structures and energetics of neutral-framework zeotypes from dispersion-corrected DFT calculations.Computing organic stereoselectivity - from concepts to quantitative calculations and predictions.Magnetic exchange couplings evaluated with Rung 3.5 density functionals.The contribution of computational studies to organometallic catalysis: descriptors, mechanisms and models.Density Functional Theory Study of Atomic Layer Deposition of Zinc Oxide on Graphene.Redox potentials and pKa for benzoquinone from density functional theory based molecular dynamics.A density functional for strong correlation in atoms.Coupled-cluster reaction barriers of HO2+H2O+O3: An application of the coupled-cluster//Kohn-Sham density functional theory model chemistry.Which density functional is close to CCSD accuracy to describe geometry and interaction energy of small non-covalent dimers? A benchmark study using Gaussian09.Assessing modern GGA functionals for solids.Optimized unrestricted Kohn-Sham potentials from ab initio spin densities.The ammonium nitrate and its mechanism of decomposition in the gas phase: a theoretical study and a DFT benchmark.Assessment of density functional methods with correct asymptotic behavior.Construction of a parameter-free doubly hybrid density functional from adiabatic connection.Density-functional description of electrides.Excitations and benchmark ensemble density functional theory for two electrons.Communication: a density functional with accurate fractional-charge and fractional-spin behaviour for s-electrons.Extreme density-driven delocalization error for a model solvated-electron system.Embedding potentials for excited states of embedded species.Massively parallel implementations of coupled-cluster methods for electron spin resonance spectra. I. Isotropic hyperfine coupling tensors in large radicals.The ionic versus metallic nature of 2D electrides: a density-functional description.Calculating the geometry and Raman spectrum of physiological bis(L-histidinato)copper(II): an assessment of DFT functionals for aqueous and isolated systems.Density functional theory with fractional orbital occupations.On the accuracy of frozen density embedding calculations with hybrid and orbital-dependent functionals for non-bonded interaction energies.Nuclear quantum effects induce metallization of dense solid molecular hydrogen.Role of exact exchange in thermally-assisted-occupation density functional theory: A proposal of new hybrid schemes.Analytic derivatives for the XYG3 type of doubly hybrid density functionals: Theory, implementation, and assessment.Half-metallicity and spin-contamination of the electronic ground state of graphene nanoribbons and related systems: an impossible compromise?The van der Waals interactions in rare-gas dimers: the role of interparticle interactions.Regioselective construction of 1,3-diazaheterocycle fused [1,2-a][1,8]naphthyridine derivatives via cascade reaction of quinolines with heterocyclic ketene aminals: a joint experimental-computational approach.
P2860
Q33719622-BC96F6B6-FAC0-4617-8042-B4432349821FQ35887027-D71BFFEC-3A6C-4BF0-907E-C0BE0E231C06Q36300588-61DD03DB-0C12-453B-8AB4-7F07DC7EFA4EQ36373904-53300FD7-BD9B-4246-BA32-FCFB45CC096FQ37671862-D6E3629E-883F-41AF-93C7-046320E7411BQ38027057-401083F0-1596-43F8-AF09-5E5229C1BF15Q38208171-CE698844-B5C1-49C9-AEAA-0A7D3F17DFD6Q38210222-4B21AD2C-8660-4C38-80A5-A560EB01CE87Q38604653-8EF5A86D-A4BC-4DFE-9B2A-7A23DEC90F0EQ38788338-16AB0F4B-266F-4A40-B817-69ECDBC6A034Q38800819-9BB87D1C-5961-4AFD-B2E7-D0AB8812466DQ38813176-D4CBCFC1-D7AF-4523-B502-DED59A72FB69Q39740623-6F09CD11-19C5-4600-B543-65C961F846BDQ39917513-7BB1B9DF-7039-4E3D-8BA1-31485ACABABCQ41760750-2890908E-2974-4D85-B405-94AD1806EC26Q43009622-500B3CF7-E4F2-4A6F-8686-08234EB85ECBQ43561799-DCE0D904-9400-4CB4-8CD4-254CE3012F92Q44535212-1CD4E4D8-D440-4D33-BA94-94D340A55A4EQ44928524-41F8D8A2-DF85-4CDD-921B-C40C6F7D8914Q45043163-4AD0E5F6-D412-4117-84A5-EF877F7CF96FQ45206159-557A147C-700F-463F-B472-C8F45D51D71EQ45731093-7A965C3B-7957-46ED-B389-8A5BFCECAB0BQ45746848-3DFEE83D-0D2D-4FBC-9B97-A0ECEBD4CDBDQ45779199-126D9637-D737-45A9-AB78-8E69EBE81E89Q46198142-966B905E-59C4-4DA3-8106-B247CCAEC918Q46261754-5BEA8F33-403E-43C4-973E-7C092C154978Q46472255-FC8FAA40-BD06-40A7-9DE4-ACE0C9CEF858Q46678217-A3D0A194-4793-4477-9833-946E19B36632Q46893829-172A780B-CF8F-4A67-A08A-495C96BB6B07Q46973912-C5A620CD-BF91-4716-B380-2D0A6676E226Q47663870-EA1A0C88-314A-4A93-9A50-078F2D1B3213Q47868796-A334C80B-C8AC-4B64-BCEA-1FE3B4D4E923Q47878333-FB409ECE-B700-4DD0-B309-3544B40992EEQ47975541-1E5655D7-EEFB-4483-9AE3-073B1B28F4A2Q48049513-A3673084-EC10-42BA-9592-95E42A38F896Q48288365-B895FD47-5361-4237-8E83-EE3957686D89Q51216070-7BFE20C9-61AD-4384-B7DF-E462257F4B63Q51530570-5AE2ABA4-C821-445D-84CC-957135EDBE92Q51572811-5B57C77F-CF81-4900-82E2-869D84B9D0C9Q51781915-2034C9D6-E882-4517-ABFF-B9B035B50747
P2860
Some Fundamental Issues in Ground-State Density Functional Theory: A Guide for the Perplexed.
description
2009 nî lūn-bûn
@nan
2009年の論文
@ja
2009年学术文章
@wuu
2009年学术文章
@zh
2009年学术文章
@zh-cn
2009年学术文章
@zh-hans
2009年学术文章
@zh-my
2009年学术文章
@zh-sg
2009年學術文章
@yue
2009年學術文章
@zh-hant
name
Some Fundamental Issues in Gro ...... ry: A Guide for the Perplexed.
@en
Some Fundamental Issues in Gro ...... ry: A Guide for the Perplexed.
@nl
type
label
Some Fundamental Issues in Gro ...... ry: A Guide for the Perplexed.
@en
Some Fundamental Issues in Gro ...... ry: A Guide for the Perplexed.
@nl
prefLabel
Some Fundamental Issues in Gro ...... ry: A Guide for the Perplexed.
@en
Some Fundamental Issues in Gro ...... ry: A Guide for the Perplexed.
@nl
P2093
P356
P1476
Some Fundamental Issues in Gro ...... ry: A Guide for the Perplexed.
@en
P2093
Adrienn Ruzsinszky
Jianwei Sun
John P Perdew
P304
P356
10.1021/CT800531S
P577
2009-03-02T00:00:00Z