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Synonyms were used for: Chemie
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Role of water in intramolecular proton transfer reactions of formamide and thioformamide
Online Contents | 2016|Keywords: 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|Keywords: Applications of Chemistry, Industrial Chemistry, Green Chemistry, Organic Chemistry -
Thom H. Dunning, Jr.: Contributions to chemical theory and computing
Online Contents | 2015|Keywords: 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|Keywords: 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|Keywords: Theoretical and Computational Chemistry, Physical Chemistry, Theoretische Chemie, Inorganic Chemistry, Chemistry, Computational chemistry, Organic Chemistry -
Relativistic double-zeta, triple-zeta, and quadruple-zeta basis sets for the light elements H–Ar
Online Contents | 2016|Keywords: 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|Keywords: Theoretical and Computational Chemistry, Physical Chemistry, Theoretische Chemie, Inorganic Chemistry, Chemistry, Computational chemistry, Organic Chemistry -
Structure–Property Relationships of Small Organic Molecules as a Prelude to the Teaching of Polymer Science
American Chemical Society | 2017|Keywords: Physical Chemistry, Polymer 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|Keywords: Computational Chemistry, Physical Chemistry -
The complete basis set Full-CI roto-vibrational spectroscopic constants of AlH, $$\hbox {AlH}^{+}$$ AlH + and $$\hbox {AlH}^{-}$$ AlH
Online Contents | 2017|Keywords: 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|Keywords: 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|Keywords: 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
Free accessAmerican Chemical Society | 2020|Keywords: Analytical Chemistry, High School/Introductory Chemistry, Environmental Chemistry, Atmospheric Chemistry -
Is NICS a reliable aromaticity index for transition metal clusters?
Online Contents | 2015|Keywords: Computational chemistry, Theoretical and Computational Chemistry, Physical Chemistry, Theoretische Chemie, Inorganic Chemistry, Chemistry, Organic Chemistry -
Exploring the limits of recent exchange–correlation functionals in modeling lithium/benzene interaction
Online Contents | 2016|Keywords: Theoretical and Computational Chemistry, Physical Chemistry, Theoretische Chemie, Inorganic Chemistry, Chemistry, Computational chemistry, Organic Chemistry -
Water-driven stabilization of diphenylalanine nanotube structures
Online Contents | 2016|Keywords: 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|Keywords: 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
Free accessAmerican Chemical Society | 2022|Keywords: Quantum Chemistry, Organic Chemistry, Introductory Chemistry, Physical Chemistry -
Computational investigation on the endohedral borofullerenes M@B40 (M = Sc, Y, La)
Online Contents | 2015|Keywords: Theoretical and Computational Chemistry, Physical Chemistry, Theoretische Chemie, Inorganic Chemistry, Chemistry, Computational chemistry, Organic Chemistry -
Photophysical properties prediction of selenium- and tellurium-substituted thymidine as potential UVA chemotherapeutic agents
Online Contents | 2016|Keywords: Theoretical and Computational Chemistry, Physical Chemistry, Theoretische Chemie, Inorganic Chemistry, Chemistry, Computational chemistry, Organic Chemistry -
Quantitative structure–activity relationships to predict sweet and non-sweet tastes
Online Contents | 2016|Keywords: 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|Keywords: Theoretical and Computational Chemistry, Physical Chemistry, Host–guest 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|Keywords: 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|Keywords: Theoretical and Computational Chemistry, Physical Chemistry, Theoretische Chemie, Inorganic Chemistry, Chemistry, Computational chemistry, Organic Chemistry -
Study of electron transport in polybenzenoid chains covalently attached to gold atoms through unsaturated methylene linkers
Online Contents | 2015|Keywords: Theoretical and Computational Chemistry, Physical Chemistry, Theoretische Chemie, Inorganic Chemistry, Chemistry, Computational chemistry, Organic Chemistry, Quantum 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|Keywords: Computational chemistry, Theoretical and Computational Chemistry, Physical Chemistry, Theoretische Chemie, Inorganic Chemistry, Chemistry, Organic Chemistry -
Redox Aluminophosphates: Applying Fundamental Undergraduate Theory To Solve Global Challenges in the Chemical Industry
American Chemical Society | 2019|Keywords: Analytical Chemistry, Applications of Chemistry, Industrial Chemistry, Inorganic Chemistry, Green Chemistry, Polymer Chemistry -
Sodium adsorption and intercalation in bilayer graphene from density functional theory calculations
Online Contents | 2016|Keywords: Theoretical and Computational Chemistry, Physical Chemistry, Theoretische Chemie, Inorganic Chemistry, Chemistry, Computational chemistry, Organic Chemistry -
A new four-dimensional ab initio potential energy surface and predicted infrared spectra for the He–CS2 complex
Online Contents | 2016|Keywords: 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|Keywords: 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|Keywords: Green Chemistry, Analytical Chemistry, Physical Chemistry, Inorganic Chemistry, Water/Water Chemistry -
Erratum to: Comparative bonding analysis of N2 and P2 versus tetrahedral N4 and P4
Online Contents | 2015|Keywords: 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|Keywords: 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|Keywords: Acid−Base Chemistry, General Chemistry, Analytical Chemistry -
The optical properties of CuPbSbS3-bournonite with photovoltaic applications
Online Contents | 2016|Keywords: Theoretical and Computational Chemistry, Physical Chemistry, Theoretische Chemie, Inorganic Chemistry, Chemistry, Computational chemistry, Organic Chemistry -
On the equivalence of radial potential models for diatomic molecules
Online Contents | 2016|Keywords: 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|Keywords: High School/Introductory Chemistry, Organic Chemistry -
Photoinduced electron transfer in a dichromophoric peptide: a numerical experiment
Online Contents | 2016|Keywords: 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|Keywords: Theoretical and Computational Chemistry, Physical Chemistry, Theoretische Chemie, Inorganic Chemistry, Chemistry, Computational chemistry, Organic Chemistry -
Can We Compare Attitude Scores among Diverse Populations? An Exploration of Measurement Invariance Testing to Support Valid Comparisons between Black Female Students and Their Peers in an Organic Chemistry Course
American Chemical Society | 2019|Keywords: Minorities in Chemistry, Organic Chemistry, Women in Chemistry -
Topical collection of papers collected on the occasion of the XLI congress of the theoretical chemists of Latin expression (CHITEL 2015 - Torino - Italy)
Online Contents | 2017|Keywords: Theoretical and Computational Chemistry, Physical Chemistry, Theoretische Chemie, Inorganic Chemistry, Chemistry, Computational chemistry, Organic Chemistry -
Gaussian-Type Orbitals versus Slater-Type Orbitals: A Comparison
American Chemical Society | 2014|Keywords: Computational Chemistry, Physical Chemistry, Quantum Chemistry -
Chemistry of Cannabis: An Interdisciplinary Course
American Chemical Society | 2020|Keywords: Analytical Chemistry, Medicinal Chemistry, Applications of Chemistry, Organic Chemistry -
Structural characteristics and photoinduced carrier behaviors of the mixed-phase BiVO4: a first-principles theoretical study
Online Contents | 2016|Keywords: Theoretical and Computational Chemistry, Physical Chemistry, Theoretische Chemie, Inorganic Chemistry, Chemistry, Computational chemistry, Organic Chemistry -
Why 1,2-quinone derivatives are more stable than their 2,3-analogues?
Online Contents | 2015|Keywords: 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|Keywords: Physical Chemistry, Quantum Chemistry, Theoretical Chemistry, Inorganic Chemistry -
Studying lowest energy structures of carbon clusters by bond-order empirical potentials
Online Contents | 2017|Keywords: 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|Keywords: 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|Keywords: 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|Keywords: Theoretical and Computational Chemistry, Physical Chemistry, Theoretische Chemie, Inorganic Chemistry, Chemistry, Computational chemistry, Organic Chemistry
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