Results 231 to 240 of about 100,827 (266)

Electronic and Vibronic Spectra of Molecular Systems: Models and Simulations based on Quantum Chemically Computed Molecular Parameters.

2005
This chapter provides an overview on the models generally employed for the simulation of the vibronic spectra of molecules and on the level of theory necessary to obtain quantum-chemically reliable molecular parameters required for the simulations.
NEGRI, FABRIZIA, ORLANDI, GIORGIO
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Computational Tests of Quantum Chemical Models for Structures, Vibrational Frequencies, and Heats of Formation of Molecules with Phosphorus and Sulfur Atoms

The Journal of Physical Chemistry A, 2010
The Gaussian-n, complete basis set, and Weizmann-1 quantum chemical models for heats of formation are applied to a set of molecules with relevance to the combustion or pyrolysis of chemical warfare materials. Most of these models generate standard deviations from experiment that are less than 2 kcal/mol.
David K, Hahn, Krishans S, RaghuVeer, J V, Ortiz   +2 more
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Electron affinities of p-benzoquinone, p-benzoquinone imine and p-benzoquinone diimine, and spin densities of their p-benzosemiquinones computed by several quantum chemical models.

Journal of computer-aided molecular design, 1997
Restricted and unrestricted (U) Hartree-Fock (HF), second-order Møller-Plesset perturbation (MP2), density functional (DF), hybrid HF/DF and semiempirical (half-electron (HE) method) models have been used to calculate adiabatic electron affinities (EAad values) of p-benzoquinone (I), p-benzoquinone imine (VI) and p-benzoquinone diimine (XI), as well as
Y H, Mariam, L, Chantranupong
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Family of V(III)-Tristhiolato Complexes Relevant to Functional Models of Vanadium Nitrogenase: Synthesis and Electronic Structure Investigations by Means of High-Frequency and -Field Electron Paramagnetic Resonance Coupled to Quantum Chemical Computations.

Inorganic Chemistry, 2009
A series of V(III) complexes of varying coordination number (5, 6, and 7) all containing the PS3 ligand (PS3 = trianion of tris(2-thiophenyl)phosphine and its derivatives with other phenyl substituents) has been prepared and structurally characterized. The complexes have general formula [V(PS3)L(n)](0,-), where n = 1 (from L = Cl(-), 1-Me-Im, N(3)(-)),
Ye, S., Neese, F., Ozarowski, A., Smirnov, D., Krzystek, J., Telser, J., Liao, J., Hung, C., Chu, W., Tsai, Y., Wang, R., Chen, K., Hsu, H.   +12 more
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Prediction of scanning tunneling microscope images by computational quantum chemistry: chemical models and software design

1993
We have created chemical models for predicting and interpreting STM images of several specific systems. Detailed studies are made of transition metal dichalcogenides (MoS_2 and MoTe_2), Xe on Ni (110), C_3H_4 on Ni (110) and n-butyl benzene on a graphite model (C_(42)O_6H_(12). In the case of MoS_2 we study the ambiguity in the STM images regarding the
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Model, Multiply Hydrogen-Bonded Water Oligomers (N = 3−20). How Closely Can a Separable, ab Initio-Grounded Molecular Mechanics Procedure Reproduce the Results of Supermolecule Quantum Chemical Computations?

The Journal of Physical Chemistry A, 1997
Several high-level quantum chemical calculations have highlighted the prominent weight of nonadditivity within the total stabilization energy of multiply hydrogen-bonded complexes, such as exemplified by water oligomers (reviewed in ref 1). We have evaluated the extent to which the SIBFA (sum of interactions between fragments ab initio computed ...
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A quantum chemical computation and model investigation for autoignition kinetic of a long chain oxygenate: Tri-propylene glycol methyl ether

Fuel, 2023
Jiajing Bao, Xingchi Zhang, Hongfei Bie, Rui Xiao, Andre L.Boehman, Shiliang Wu   +5 more
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Materials challenges for trapped-ion quantum computers

Nature Reviews Materials, 2021
Kenneth R Brown, John Chiaverini, Jeremy M Sage   +2 more
exaly  

Synthesis, single crystal (XRD), spectral characterization, computational (DFT), quantum chemical modelling and anticancer activity of di(p-bromobenzyl) (dibromo) (1, 10-phenanthroline) tin (IV) complex

Journal of the Indian Chemical Society, 2022
A. Latha, N. Elangovan, K.P. Manoj, V. Maheswari, V. Balachandran, K. Balasubramani, S. Sowrirajan, S. Chandrasekar, Renjith Thomas   +8 more
openaire   +1 more source

Quantum guidelines for solid-state spin defects

Nature Reviews Materials, 2021
Gary Wolfowicz, F Joseph Heremans, Christopher P Anderson   +2 more
exaly