Results 231 to 240 of about 100,963 (264)

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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Quantum computer models a chemical reaction

Physics Today, 2020
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Quantum guidelines for solid-state spin defects

Nature Reviews Materials, 2021
Gary Wolfowicz, F Joseph Heremans, Christopher P Anderson   +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
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Weyl, Dirac and high-fold chiral fermions in topological quantum matter

Nature Reviews Materials, 2021
M Zahid Hasan, Guoqing Chang, Ilya Belopolski   +2 more
exaly  

Solvent effects in quantum chemical-based methods : I. defined-sector explicit solvent in the continuum model approach for computational prediction of PKa and II. algorithmic strategies towards inclusion of first solvation shell effects

2013
Chemical, biochemical and catalytic processes occur in environments where the specifics of structure, molecular reactivity and chemical properties are often very different than in an isolated gas phase environment. It is therefore important to have good predictive models that include the solution environment.
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Exploring surface chemistry and catalysis: computational modeling for hydrocarbon radicals on metal surfaces with quantum chemical calculations and machine learning

The recent shale gas boom in North America has facilitated a significant increase in natural gas production, predominantly comprising light alkanes. Accordingly, the economic feasibility of light alkanes has led much attention towards exploring various chemical reactions for their valorization, including the dehydrogenation of light alkane to produce ...
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