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Small Atomic Orbital Basis Set First-Principles Quantum Chemical Methods for Large Molecular and Periodic Systems: A Critical Analysis of Error SourcesStructure evolution of nanoparticulate Fe2O3.Application of a BOSS-Gaussian interface for QM/MM simulations of Henry and methyl transfer reactionsQ|R: quantum-based refinement.The Guinness molecules for the carbohydrate formula.Computational study of the molecular structure and hydrogen bonding in the Hamilton wedge/cyanuric acid binding motif.Ab Initio energetics of SiO bond cleavage.Quantum Mechanics/Molecular Mechanics Modeling of Enzymatic Processes: Caveats and Breakthroughs.Benzoannelated aza-, oxa- and azaoxa[8]circulenes as promising blue organic emitters.Circularly Polarized Luminescence: A Review of Experimental and Theoretical Aspects.Electronic Circular Dichroism of [16]Helicene With Simplified TD-DFT: Beyond the Single Structure Approach.Two new compounds from the seeds of Vernonia anthelmintica.Ultra-fast computation of electronic spectra for large systems by tight-binding based simplified Tamm-Dancoff approximation (sTDA-xTB).Ab initio parameterization of a charge optimized many-body forcefield for Si-SiO2: Validation and thermal transport in nanostructures.Structure of Amido Pyridinium Betaines: Persistent Intermolecular C-H⋅⋅⋅N Hydrogen Bonding in Solution.Crystal structure of human interferon-γ receptor 2 reveals the structural basis for receptor specificity.Automated quantum chemistry based molecular dynamics simulations of electron ionization induced fragmentations of the nucleobases Uracil, Thymine, Cytosine, and Guanine.Quantum chemical calculation of electron ionization mass spectra for general organic and inorganic molecules.Distal [FeS]-Cluster Coordination in [NiFe]-Hydrogenase Facilitates Intermolecular Electron Transfer.Following the Reaction of Heteroanions inside a {W18O56} Polyoxometalate Nanocage by NMR Spectroscopy and Mass Spectrometry.Theoretical approaches for treating non-valence correlation-bound anions.Automated and efficient quantum chemical determination and energetic ranking of molecular protonation sites.Aromaticity of the doubly charged [8]circulenes.Trapping the δ Isomer of the Polyoxometalate-Based Keggin Cluster with a Tripodal Ligand.Ruthenium-Grafted Vinylhelicenes: Chiroptical Properties and Redox Switching.Metal effects on ligand non-innocence in Group 5 complexes of the redox-active [ONO] pincer ligand.Cation solvation with quantum chemical effects modeled by a size-consistent multi-partitioning quantum mechanics/molecular mechanics method.On the Lewis Acidity of the Oxoiron(IV) Unit in a Tetramethylcyclam Complex.Photochemistry of 1- and 2-Naphthols and Their Water Clusters: The Role of 1 ππ*(La ) Mediated Hydrogen Transfer to Carbon Atoms.Communication: Symmetry-adapted perturbation theory with intermolecular induction and dispersion energies from the Bethe-Salpeter equation.On the hydrogen activation by frustrated Lewis pairs in the solid state: benchmark studies and theoretical insights.Cassandra: An open source Monte Carlo package for molecular simulation.MPI/OpenMP hybrid parallel algorithm for resolution of identity second-order Møller-Plesset perturbation calculation of analytical energy gradient for massively parallel multicore supercomputers.Tuning the Protein-Induced Absorption Shifts of Retinal in Engineered Rhodopsin Mimics.Control over the Hydrogen-Bond Docking Site in Anisole by Ring Methylation.Laplacian-dependent models of the kinetic energy density: Applications in subsystem density functional theory with meta-generalized gradient approximation functionals.Exploring the Solvatochromism of Betaine 30 with Ab Initio Tools: From Accurate Gas-Phase Calculations to Implicit and Explicit Solvation Models.The Fractional Occupation Number Weighted Density as a Versatile Analysis Tool for Molecules with a Complicated Electronic Structure.Extension of the D3 dispersion coefficient model.Quantum Chemical Dissection of the Shortest P=O⋅⋅⋅I Halogen Bond: The Decisive Role of Crystal Packing Effects.
P2860
Q26745713-752F55BF-2D7D-4B1E-B683-C116FFD5A6F3Q35542626-FD4EA6BE-08FB-4133-A3EE-1D1A0EF53881Q36074450-A28FD1D5-AB6D-4C79-99DA-5DFA5CB0C27DQ36237656-FA736FC7-FE32-4E3D-9113-B71579CF196BQ38260314-A157A289-DD88-41C5-8312-315640368DBCQ38611776-C5EC1A68-084E-49F9-BFE0-B1AFFDC0B459Q38657793-692F1D31-9789-47FE-98AF-96947A78B95AQ38676840-B46EAD4B-CB00-4118-AABA-11911475A9F9Q38814216-A11B9163-0620-4F10-A290-63A151257B9EQ38817531-05BDFE0A-7188-4785-9775-C020949209A6Q38882122-13CB94AE-65C8-4AB3-82AD-A0421CE03730Q39064395-F11F02CB-A369-41A7-B31A-8D71037FDA45Q39517127-38B59EB0-5F18-4994-8AEA-25496076950AQ39918736-EC635B06-2327-4D3B-B41B-196364D986F6Q40047581-098A1E3F-4054-4297-87AD-A0895F9E5188Q40550212-718947E5-7EFF-440B-8CEF-F6E69A996779Q40606861-B15138F3-FD18-4BFD-9783-115068216C62Q41671071-6A2B8801-4031-4755-A800-965718FA8FDDQ42323217-C86A21EF-3E3E-4960-9B1A-B3B780663D2EQ43043013-D4D9F4B3-7952-40ED-9E49-DBBA4328BCB7Q46179565-B790864B-D498-422C-A687-4EC9415904C1Q46313384-CD3E1D87-57D0-498E-B2ED-3B756224BCDFQ46581929-CDDF0045-372C-4484-90C4-0367E5352A54Q46647392-FFAB7BE0-A072-4679-AB4B-CBDF2EAA9893Q46659642-47E13838-D5EC-44B8-B7B8-7A41413CEA65Q46702162-384E5BC0-60C9-4F8C-BAED-9841559BFB3DQ47203162-C2C74CF1-B3BF-4E5D-97BF-40CAB3E6B8C0Q47283732-558E3678-DAED-4C8A-9004-644BF96FCB53Q47352272-56DDD863-0456-4654-AA8F-261DD1498512Q47607997-D676184A-9771-4A5A-94C4-A8007F385D24Q47753569-85A09F2F-B175-4615-8F0A-E592B4DE3E60Q47875114-623A4352-7EE9-4CBF-A797-3ADD431EFD8EQ47992348-077D870D-0378-49A9-AF06-39CE5CFC6832Q48043116-92289421-B086-4D12-86B4-9455FD43C6CEQ48044730-5C4A96CF-0570-4769-B6AD-99EDC3E45D57Q48047205-D31298D8-143F-445A-B8FE-6C594F6DFFEEQ48051801-8B907426-481D-46C0-A0AC-DA8D0B2992F9Q48052622-6C796805-0D04-49B6-A8B3-8D7DE556F557Q48057262-8A66C1EC-6618-45C9-9BD7-CA7FA16BBA9FQ48096715-1074687A-FEB1-490A-B0CC-054DD958B5E1
P2860
description
2013 nî lūn-bûn
@nan
2013 թուականի Յուլիսին հրատարակուած գիտական յօդուած
@hyw
2013 թվականի հուլիսին հրատարակված գիտական հոդված
@hy
2013年の論文
@ja
2013年論文
@yue
2013年論文
@zh-hant
2013年論文
@zh-hk
2013年論文
@zh-mo
2013年論文
@zh-tw
2013年论文
@wuu
name
Turbomole
@ast
Turbomole
@en
type
label
Turbomole
@ast
Turbomole
@en
prefLabel
Turbomole
@ast
Turbomole
@en
P2093
P2860
P3181
P356
P1476
Turbomole
@en
P2093
Christof Hättig
Marek Sierka
Reinhart Ahlrichs
P2860
P304
P3181
P356
10.1002/WCMS.1162
P577
2013-07-08T00:00:00Z