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Synonyme wurden verwendet für: Chemie
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Thom H. Dunning, Jr.: Contributions to chemical theory and computing
Online Contents | 2015|Schlagwörter: Theoretical and Computational Chemistry, Physical Chemistry, Theoretische Chemie, Inorganic Chemistry, Chemistry, Computational chemistry, Organic Chemistry -
A benchmark for the non-covalent interaction (NCI) index or… is it really all in the geometry?
Online Contents | 2016|Schlagwörter: Theoretical and Computational Chemistry, Physical Chemistry, Theoretische Chemie, Inorganic Chemistry, Chemistry, Computational chemistry, Organic Chemistry -
Role of water in intramolecular proton transfer reactions of formamide and thioformamide
Online Contents | 2016|Schlagwörter: Theoretical and Computational Chemistry, Physical Chemistry, Theoretische Chemie, Inorganic Chemistry, Chemistry, Computational chemistry, Organic Chemistry -
Engaging Students with the Real World in a Green Organic Chemistry Laboratory Group Project: A Presentation and Writing Assignment in a Laboratory Class
American Chemical Society | 2018|Schlagwörter: Applications of Chemistry, Industrial Chemistry, Green Chemistry, Organic Chemistry -
Relativistic double-zeta, triple-zeta, and quadruple-zeta basis sets for the light elements H–Ar
Online Contents | 2016|Schlagwörter: Theoretical and Computational Chemistry, Physical Chemistry, Theoretische Chemie, Inorganic Chemistry, Chemistry, Computational chemistry, Organic Chemistry -
Fluorene-imidazole dyes excited states from first-principles calculations—Topological insights
Online Contents | 2016|Schlagwörter: Theoretical and Computational Chemistry, Physical Chemistry, Theoretische Chemie, Inorganic Chemistry, Chemistry, Computational chemistry, Organic Chemistry -
Optimal wavelet signal compression as an efficient alternative to investigate molecular dynamics simulations: application to thermal and solvent effects of MRI probes
Online Contents | 2017|Schlagwörter: Theoretical and Computational Chemistry, Physical Chemistry, Theoretische Chemie, Inorganic Chemistry, Chemistry, Computational chemistry, Organic Chemistry -
Benchmarking DFT-GGA calculations for the structure optimisation of neutral-framework zeotypes
Online Contents | 2016|Schlagwörter: Computational chemistry, Theoretical and Computational Chemistry, Physical Chemistry, Theoretische Chemie, Inorganic Chemistry, Solid state chemistry, Chemistry, Organic Chemistry -
Facilitating Laboratory Research Experience Using Reticular Chemistry
American Chemical Society | 2018|Schlagwörter: Analytical Chemistry, Physical Chemistry, Computational Chemistry, Inorganic Chemistry, Organic Chemistry -
On-Site Monitoring Indoor Air Quality in Schools: A Real-World Investigation to Engage High School Science Students
Freier ZugriffAmerican Chemical Society | 2020|Schlagwörter: Analytical Chemistry, High School/Introductory Chemistry, Environmental Chemistry, Atmospheric Chemistry -
Exploring the limits of recent exchange–correlation functionals in modeling lithium/benzene interaction
Online Contents | 2016|Schlagwörter: Theoretical and Computational Chemistry, Physical Chemistry, Theoretische Chemie, Inorganic Chemistry, Chemistry, Computational chemistry, Organic Chemistry -
The complete basis set Full-CI roto-vibrational spectroscopic constants of AlH, $$\hbox {AlH}^{+}$$ AlH + and $$\hbox {AlH}^{-}$$ AlH
Online Contents | 2017|Schlagwörter: Theoretical and Computational Chemistry, Physical Chemistry, Theoretische Chemie, Inorganic Chemistry, Chemistry, Computational chemistry, Organic Chemistry -
Developing the Chemist’s Inner Coder: A MATLAB Tutorial on the Stochastic Simulation of a Pseudo-First-Order Reaction
American Chemical Society | 2020|Schlagwörter: Computational Chemistry, Physical Chemistry -
Computational investigation on the endohedral borofullerenes M@B40 (M = Sc, Y, La)
Online Contents | 2015|Schlagwörter: Theoretical and Computational Chemistry, Physical Chemistry, Theoretische Chemie, Inorganic Chemistry, Chemistry, Computational chemistry, Organic Chemistry -
Particle on a Ring Model for Teaching the Origin of the Aromatic Stabilization Energy and the Hückel and Baird Rules
Freier ZugriffAmerican Chemical Society | 2022|Schlagwörter: Quantum Chemistry, Organic Chemistry, Introductory Chemistry, Physical Chemistry -
Structure–Property Relationships of Small Organic Molecules as a Prelude to the Teaching of Polymer Science
American Chemical Society | 2017|Schlagwörter: Physical Chemistry, Polymer Chemistry, Organic Chemistry -
Quantitative structure–activity relationships to predict sweet and non-sweet tastes
Online Contents | 2016|Schlagwörter: Theoretical and Computational Chemistry, Physical Chemistry, Theoretische Chemie, Inorganic Chemistry, Chemistry, Computational chemistry, Organic Chemistry -
Encapsulation of small gas molecules and rare gas atoms inside the octa acid cavitand
Online Contents | 2016|Schlagwörter: Theoretical and Computational Chemistry, Physical Chemistry, Host–guest chemistry, Theoretische Chemie, Inorganic Chemistry, Chemistry, Computational chemistry, Organic Chemistry -
Is NICS a reliable aromaticity index for transition metal clusters?
Online Contents | 2015|Schlagwörter: Computational chemistry, Theoretical and Computational Chemistry, Physical Chemistry, Theoretische Chemie, Inorganic Chemistry, Chemistry, Organic Chemistry -
Density functional theoretical analysis of structure, bonding, interaction and thermodynamic selectivity of hexavalent uranium (UO2 2+) and tetravalent plutonium (Pu4+) ion complexes of tetramethyl diglycolamide (TMDGA)
Online Contents | 2015|Schlagwörter: Computational chemistry, Theoretical and Computational Chemistry, Physical Chemistry, Theoretische Chemie, Inorganic Chemistry, Chemistry, Organic Chemistry -
A new four-dimensional ab initio potential energy surface and predicted infrared spectra for the He–CS2 complex
Online Contents | 2016|Schlagwörter: Theoretical and Computational Chemistry, Physical Chemistry, Theoretische Chemie, Inorganic Chemistry, Chemistry, Computational chemistry, Organic Chemistry -
Structural, electronic and optical properties of copper, silver and gold sulfide: a DFT study
Online Contents | 2016|Schlagwörter: Theoretical and Computational Chemistry, Physical Chemistry, Theoretische Chemie, Inorganic Chemistry, Chemistry, Computational chemistry, Organic Chemistry -
Performance of Shannon-entropy compacted N-electron wave functions for configuration interaction methods
Online Contents | 2016|Schlagwörter: Theoretical and Computational Chemistry, Physical Chemistry, Theoretische Chemie, Inorganic Chemistry, Chemistry, Computational chemistry, Organic Chemistry -
Introduction to Electrochemistry and the Use of Electrochemistry to Synthesize and Evaluate Catalysts for Water Oxidation and Reduction
American Chemical Society | 2016|Schlagwörter: Green Chemistry, Analytical Chemistry, Physical Chemistry, Inorganic Chemistry, Water/Water Chemistry -
Water-driven stabilization of diphenylalanine nanotube structures
Online Contents | 2016|Schlagwörter: Theoretical and Computational Chemistry, Physical Chemistry, Theoretische Chemie, Inorganic Chemistry, Chemistry, Computational chemistry, Organic Chemistry -
Symmetrization of the nuclear wavefunctions defined by the quantum trajectory dynamics
Online Contents | 2016|Schlagwörter: Theoretical and Computational Chemistry, Physical Chemistry, Theoretische Chemie, Inorganic Chemistry, Chemistry, Computational chemistry, Organic Chemistry -
Electronic and optical properties of the Au22[1,8-bis(diphenylphosphino) octane]6 nanoclusters disclosed by DFT and TD-DFT calculations
Online Contents | 2016|Schlagwörter: Theoretical and Computational Chemistry, Physical Chemistry, Theoretische Chemie, Inorganic Chemistry, Chemistry, Computational chemistry, Organic Chemistry -
Sodium adsorption and intercalation in bilayer graphene from density functional theory calculations
Online Contents | 2016|Schlagwörter: Theoretical and Computational Chemistry, Physical Chemistry, Theoretische Chemie, Inorganic Chemistry, Chemistry, Computational chemistry, Organic Chemistry -
Photoinduced electron transfer in a dichromophoric peptide: a numerical experiment
Online Contents | 2016|Schlagwörter: Theoretical and Computational Chemistry, Physical Chemistry, Theoretische Chemie, Inorganic Chemistry, Chemistry, Computational chemistry, Organic Chemistry -
Is Your Henderson–Hasselbalch Calculation of Buffer pH Correct?
American Chemical Society | 2023|Schlagwörter: Acid−Base Chemistry, General Chemistry, Analytical Chemistry -
Photophysical properties prediction of selenium- and tellurium-substituted thymidine as potential UVA chemotherapeutic agents
Online Contents | 2016|Schlagwörter: Theoretical and Computational Chemistry, Physical Chemistry, Theoretische Chemie, Inorganic Chemistry, Chemistry, Computational chemistry, Organic Chemistry -
Intramolecular photo-induced charge transfer in visual retinal chromophore mimics: electron density-based indices at the TD-DFT and post-HF levels
Online Contents | 2016|Schlagwörter: Theoretical and Computational Chemistry, Physical Chemistry, Theoretische Chemie, Inorganic Chemistry, Chemistry, Computational chemistry, Organic Chemistry -
Developing and Applying Stepped Supporting Tools in Organic Chemistry To Promote Students’ Self-Regulated Learning
American Chemical Society | 2019|Schlagwörter: High School/Introductory Chemistry, Organic Chemistry -
Structural characteristics and photoinduced carrier behaviors of the mixed-phase BiVO4: a first-principles theoretical study
Online Contents | 2016|Schlagwörter: Theoretical and Computational Chemistry, Physical Chemistry, Theoretische Chemie, Inorganic Chemistry, Chemistry, Computational chemistry, Organic Chemistry -
Performance of Minnesota functionals on predicting core-level binding energies of molecules containing main-group elements
Online Contents | 2016|Schlagwörter: Theoretical and Computational Chemistry, Physical Chemistry, Theoretische Chemie, Inorganic Chemistry, Chemistry, Computational chemistry, Organic Chemistry -
Spectroscopic fingerprints of DNA/RNA pyrimidine nucleobases in third-order nonlinear electronic spectra
Online Contents | 2016|Schlagwörter: Computational chemistry, Theoretical and Computational Chemistry, Physical Chemistry, Theoretische Chemie, Inorganic Chemistry, Chemistry, Organic Chemistry, Quantum chemistry -
The contact of graphene with Ni(111) surface: description by modern dispersive forces approaches
Online Contents | 2016|Schlagwörter: Theoretical and Computational Chemistry, Physical Chemistry, Theoretische Chemie, Inorganic Chemistry, Chemistry, Computational chemistry, Organic Chemistry -
Direct methods for non-adiabatic dynamics: connecting the single-set variational multi-configuration Gaussian (vMCG) and Ehrenfest perspectives
Online Contents | 2016|Schlagwörter: Theoretical and Computational Chemistry, Physical Chemistry, Theoretische Chemie, Inorganic Chemistry, Chemistry, Computational chemistry, Organic Chemistry -
Electron Correlation in the Singlet and Triplet States of the Atomic 2p x 12p y 1 Configuration
American Chemical Society | 2019|Schlagwörter: Physical Chemistry, Quantum Chemistry, Theoretical Chemistry, Inorganic Chemistry -
Tautomerization mechanism and spectral properties of porphyrin–glucose complexes as models of antibacterial material
Online Contents | 2016|Schlagwörter: Computational chemistry, Theoretical and Computational Chemistry, Physical Chemistry, Theoretische Chemie, Inorganic Chemistry, Chemistry, Organic Chemistry -
22π-Electrons [1.1.1.1.1] pentaphyrin as a new photosensitizing agent for water disinfection: experimental and theoretical characterization
Online Contents | 2016|Schlagwörter: Theoretical and Computational Chemistry, Physical Chemistry, Theoretische Chemie, Inorganic Chemistry, Chemistry, Computational chemistry, Organic Chemistry -
Part and whole in wavefunction/DFT embedding
Online Contents | 2015|Schlagwörter: Theoretical and Computational Chemistry, Physical Chemistry, Theoretische Chemie, Inorganic Chemistry, Chemistry, Computational chemistry, Organic Chemistry -
About Lewis’s heritage: chemical interpretations and quantum chemistry
Online Contents | 2017|Schlagwörter: Computational chemistry, Theoretical and Computational Chemistry, Physical Chemistry, Theoretische Chemie, Inorganic Chemistry, Chemistry, Organic Chemistry, Quantum chemistry -
Paper to Plastics: An Interdisciplinary Summer Outreach Project in Sustainability
American Chemical Society | 2014|Schlagwörter: High School/Introductory Chemistry, Bioorganic Chemistry, Polymer Chemistry, Green Chemistry, Organic Chemistry -
Make a Molecule: A Synthetic Organic and Medicinal Chemistry Workshop Program for High School Students
American Chemical Society | 2020|Schlagwörter: Medicinal Chemistry, High School Chemistry, Combinatorial Chemistry, Organic Chemistry -
Study of electron transport in polybenzenoid chains covalently attached to gold atoms through unsaturated methylene linkers
Online Contents | 2015|Schlagwörter: Theoretical and Computational Chemistry, Physical Chemistry, Theoretische Chemie, Inorganic Chemistry, Chemistry, Computational chemistry, Organic Chemistry, Quantum chemistry -
On the performance of time-dependent double-hybrid density functionals for description of absorption and emission spectra of heteroaromatic compounds
Online Contents | 2016|Schlagwörter: Theoretical and Computational Chemistry, Physical Chemistry, Theoretische Chemie, Inorganic Chemistry, Chemistry, Computational chemistry, Organic Chemistry -
Montmorillonite interlayer surface chemistry: effect of magnesium ion substitution on cation adsorption
Online Contents | 2015|Schlagwörter: Computational chemistry, Theoretical and Computational Chemistry, Physical Chemistry, Theoretische Chemie, Inorganic Chemistry, Chemistry, Organic Chemistry -
Polarization effects on the third-order nonlinear optical properties of two polymorphs of enamine derivative
Online Contents | 2016|Schlagwörter: Theoretical and Computational Chemistry, Physical Chemistry, Theoretische Chemie, Inorganic Chemistry, Chemistry, Computational chemistry, Organic Chemistry -
Redox Aluminophosphates: Applying Fundamental Undergraduate Theory To Solve Global Challenges in the Chemical Industry
American Chemical Society | 2019|Schlagwörter: Analytical Chemistry, Applications of Chemistry, Industrial Chemistry, Inorganic Chemistry, Green Chemistry, Polymer Chemistry
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