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Synonyms were used for: Chemistry
Search without synonyms: International Journal of New Chemistry
Used synonyms:
- allgemeine chemie
- chemie
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Ab Initio Atomic Polarizability Tensors for Organic Molecules
American Chemical Society | 2002|polarizability tensor parameters. A new representation is described which uses bond increments, a property of the bonds rather than simply the atomic ... -
Ab Initio Atomistic Prediction of Charge Separation in Bent Silicon Nanostructures
American Chemical Society | 2011|variety of long nanostructures. The few studies carried out so far on this topic suggest that bending can significantly modify the properties of ... -
Ab initio Based DMBE Potential Energy Surface for the Ground Electronic State of the C2H Molecule
American Chemical Society | 2010|initio data points calculated at MRCI/AVQZ level of theory. The topographical features of the new global potential ... -
Ab Initio Based Surface-Hopping Dynamics Study on Ultrafast Internal Conversion in Cyclopropanone
American Chemical Society | 2011|→ S0 internal conversion of cyclopropanone. A new conical intersection between the S1 and S0 states is determined by the ... -
Ab Initio Calculation of Molecular Aggregation Effects: A Coumarin-343 Case Study
American Chemical Society | 2013|mechanical effects of chromophore aggregation in extended systems designed to function as a new generation of sensors and light-harvesting devices ... -
Ab Initio Calculation of the Crystalline Structure and IR Spectrum of Polymers: Nylon 6 Polymorphs
American Chemical Society | 2012|-of-the-art computational methods in solid-state chemistry were applied to predict the structural and spectroscopic properties of the α and γ ... -
Ab Initio Calculation of the Polarizability for the Ground State XΣ+ and the First Low-Lying Excited States a3Σ+ and A1Σ+ of LiH and NaH
American Chemical Society | 2003|The dipole polarizabilities of the ground X1Σ+ and the lowest-lying A1Σ+ singlet states of
... -
Ab Initio Calculations of Band Gaps and Absolute Band Positions of Polymorphs of RbPbI3 and CsPbI3: Implications for Main-Group Halide Perovskite Photovoltaics
American Chemical Society | 2014|predict new related functional materials, a good understanding of the correlations between crystal chemistry, electronic structure, and ... -
Ab Initio Calculations of Open-Cell Voltage in Li-Ion Organic Radical Batteries
American Chemical Society | 2015|properties of new radical molecules and hence guide experiments. Here we test the agreement between theoretical and experimental reduction potentials ... -
Ab Initio Calculations of the Reactions of Hydrogen with Methanol: A Comparison of the Role of Bond Distortions and Pauli Repulsions on the Intrinsic Barriers for Chemical Reactions
American Chemical Society | 1998|or products. As a result, the physical picture of the reaction as a curve-crossing does not work. We provide a new physical picture in this ... -
Ab Initio Calculations of Vibronic Spectra and Dynamics for Small Polyatomic Molecules: Role of Duschinsky Effect
American Chemical Society | 1999|The Duschinsky effect has been shown to be significant in spectroscopy and dynamics of molecules that involve the π−π* transitions. In
... -
Ab Initio Calculations of X‑ray Spectra: Atomic Multiplet and Molecular Orbital Effects in a Multiconfigurational SCF Approach to the L‑Edge Spectra of Transition Metal Complexes
American Chemical Society | 2012|new ab initio approach to the calculation of X-ray spectra is demonstrated. It combines a high-level quantum chemical description of the ... -
Ab Initio Calculations on Conventional and Unconventional Hydrogen BondsStudy of the Hydrogen Bond Strength
American Chemical Society | 2001|may be replaced by one new variable, one factor. It is also shown that the geometrical and topological parameters of the proton donating bond ... -
Ab Initio Calculations on Low-Energy Conformers of α-Cyclodextrin
American Chemical Society | 2007|In this article we carried out a comprehensive investigation of true minima on the potential energy surface (PES) for the α-cyclodextrin
... -
Ab Initio Calculations on the Thermodynamic Properties of Azaspiropentanes
American Chemical Society | 2008|Following our recent study on the usefulness of borospiropentanes as new potential high-energy materials, we propose a new series of
... -
Ab Initio Characterization of C6
American Chemical Society | 2009|electronic states. A new assignment of the electronic spectrum transitions involving high-energy symmetry states is proposed. Electron affinity and ... -
Ab Initio Characterization of Electron Transfer Coupling in Photoinduced Systems: Generalized Mulliken−Hush with Configuration-Interaction Singles
American Chemical Society | 2005|To calculate electronic couplings for photoinduced electron transfer (ET) reactions, we propose and test the use of ab initio quantum
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Ab Initio Chemical Kinetics for SiH2 + Si2H6 and SiH3 + Si2H5 Reactions and the Related Unimolecular Decomposition of Si3H8 under a‑Si/H CVD Conditions
American Chemical Society | 2013|available kinetic data. Our kinetic results may be employed to model and control very large-area a-Si/H film growth for a new generation of solar ... -
Ab Initio Chemical Kinetics for the CH3 + O(3P) Reaction and Related Isomerization–Decomposition of CH3O and CH2OH Radicals
American Chemical Society | 2015|The kinetics and mechanism of the CH3 + O reaction and related isomerization–decomposition of CH3O and
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Ab Initio Cluster Model Study of the Chemisorption of CO on Low-Index Platinum Surfaces
American Chemical Society | 1999|difference in vibrational frequency of chemisorbed CO is the initial Pauli repulsion or “wall effect”; this is a new, important and unexpected ...
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