Erscheinungsjahr
Format
Lizenz
TIB-Lesesaalbestand
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autoCAS: A Program for Fully Automated Multiconfigurational Calculations
Wiley | 2019|Schlagwörter: quantum chemical calculations, ab initio calculations -
Modeling of Fe–W phase diagram using first principles and phonons calculations
Elsevier | 2015|Schlagwörter: DFT calculations, Phonon calculations -
CORE SIM: A multi-purpose neutronic tool for research and education
Elsevier | 2011|Schlagwörter: Core calculations, Static calculations, Dynamic calculations -
The RTAM electronic bibliography, version 17.0, on relativistic theory of atoms and molecules
Wiley | 2013|Schlagwörter: atomic calculations, molecular calculations -
Planarized Intramolecular Charge Transfer: A Concept for Fluorophores with both Large Stokes Shifts and High Fluorescence Quantum Yields
Wiley | 2016|Schlagwörter: ab initio calculations, density functional calculations -
Assessing the Viability of the Methylsulfinyl Radical‐Ozone Reaction
Wiley | 2020|Schlagwörter: ab initio calculations, density functional calculations, methylsulfinyl radical calculations -
Electronic structure of the SrH+ and BaH+ molecules with dipole moment and rovibrational calculations
Elsevier | 2020|Schlagwörter: Ab initio calculations, Rovibrational calculations -
Acid‐Induced Shift of Intramolecular Hydrogen Bonding Responsible for Excited‐State Intramolecular Proton Transfer
Wiley | 2018|Schlagwörter: theoretical calculations, density functional calculations -
Properties Design: Prediction and Experimental Validation of the Luminescence Properties of a New EuII‐Based Phosphor
Wiley | 2018|Schlagwörter: ab initio calculations, density functional calculations -
Ab Initio Calculation of Rate Constants for Molecule–Surface Reactions with Chemical Accuracy
Wiley | 2016|Schlagwörter: free energy calculations, ab initio calculations -
Planarized Intramolecular Charge Transfer: A Concept for Fluorophores with both Large Stokes Shifts and High Fluorescence Quantum Yields
Online Contents | 2016|Schlagwörter: density functional calculations, ab initio calculations -
$ TlInGe_{2} $$ S_{6} $, A Prospective Nonlinear Optical Material: First-Principles DFT Calculations of the Electronic Structure and Optical Properties
Online Contents | 2018|Schlagwörter: band-structure calculations, calculations -
(Isocyano Group π‐Hole)⋅⋅⋅[d ‐MII] Interactions of (Isocyanide)[MII] Complexes, in which Positively Charged Metal Centers (d8‐M=Pt, Pd) Act as Nucleophiles
Wiley | 2019|Schlagwörter: QTAIM calculations, density functional calculations -
Theoretical pKa calculations with continuum model solvents, alternative protocols to thermodynamic cycles
Wiley | 2014|Schlagwörter: pK calculations, theoretical calculations -
K4[PbSe4]⋅en⋅NH3: A Non‐Oxide, Non‐Halide Inorganic Lead(IV) Compound
Wiley | 2014|Schlagwörter: DFT calculations, MP2 calculations -
Twisting versus Delocalization in CAAC‐ and NHC‐Stabilized Boron‐Based Biradicals: The Roles of Sterics and Electronics
Wiley | 2021|Schlagwörter: ab initio calculations, density functional calculations -
A first principles study of the stacking fault energies for fcc Co-based binary alloys
Elsevier | 2017|Schlagwörter: First principles calculations, Thermodynamic calculations -
Prodrugs Design Based on Inter‐ and Intramolecular Chemical Processes
Wiley | 2013|Schlagwörter: molecular mechanics calculations, Ab initio calculations, DFT calculations -
Machine Learning in Screening High Performance Electrocatalysts for CO2 Reduction
Wiley | 2021|Schlagwörter: high throughput calculations, theoretical calculations -
Conformational Analysis and Electronic Interactions of Some 4'-Substituted-2-ethylthio-phenylacetates
Freier ZugriffBASE | 2015|Schlagwörter: DFT calculations, QTAIM calculations
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