“…[Image: see text] The interaction of quantum-mechanical systems with a fluctuating thermal environment (bath) is fundamental to molecular mechanics and energy transport/dissipation. …”
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“…For all acyl peroxy radicals, it is the combination of barrier heights and quantum mechanical tunneling that explains the yield of the peracid alkyl radical product. …”
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“…With the use of quantum mechanical calculations, the chemical potential (μ) and the chemical hardness (η) of the biomolecules are estimated. …”
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“…Quantum mechanical calculations are presented that predict that one-bond deuterium isotope effects on the (15)N chemical shift of backbone amides of proteins, (1)Δ(15)N(D), are sensitive to backbone conformation and hydrogen bonding. …”
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“…One is theoretical study of growth/formation of carbon nanostructures such as fullerenes and carbon nanotubes, using quantum mechanical molecular dynamics method. For growth of single walled carbon nanotube from transition metal cluster, we have demonstrated continued growth of attached nanotube, cap formation and growth from small carbon fragments. …”
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“…This Review focuses on classical metal ion modeling based on unpolarized models (including the nonbonded, bonded, cationic dummy atom, and combined models), polarizable models (e.g., the fluctuating charge, Drude oscillator, and the induced dipole models), the angular overlap model, and valence bond-based models. Quantum mechanical studies of metal ion-containing systems at the semiempirical, ab initio, and density functional levels of theory are reviewed as well with a particular focus on how these methods inform classical modeling efforts. …”
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“…The crosslinking effectiveness of 14 dicarboxilic acids was evaluated through in-silico studies using semiempirical quantum mechanical calculations. According to the theoretical studies, the nanopore of PVA cross-linked with malic acid (CLPH-MA) showed the best interaction energy with dimethoate. …”
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“…Experimental quantities that can be measured by microscopy, spectroscopy and scattering can be linked to simulation output either directly or indirectly, via quantum mechanical or semi-empirical techniques. Overall, we aim to provide an overview of the various computational approaches to understand not only the molecular architecture of nanostructures, but also the mechanism of their formation.…”
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“…Our previous work, based on potential energy profiles from combined quantum mechanical and molecular mechanical (QM/MM) calculations, has suggested that the highly conserved H-loop His residue H662 in the nucleotide binding domain (NBD) of E. coli HlyB may catalyze the hydrolysis of ATP through proton relay. …”
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“…Here, we study the influence of aqueous solvent on peptide conformations by using classical molecular dynamics (MD) and quantum mechanical/molecular mechanical (QM/MM) energy calculations. …”
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“…Quantum mechanical calculations at B3LYP/6-31G** level of theory were employed to obtain energy (E), ionization potential (IP), bond dissociation enthalpy (O-H BDE) and stabilization energies (ΔE(iso)) in order to infer the scavenging activity of dihydrochalcones (DHC) and structurally related compounds. …”
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“…In order to present the relationship between ESR spectroscopy and isotope effects three levels are considered: (i) ESR spectroscopy is described on a general level up to the models for interpretation of the experimental spectra, which go beyond the usually used time and mass independent spin-Hamilton operator, (ii) the main characteristics of the generalized isotope effects are worked out, and finally (iii) the basic, mainly quantum mechanical effects are used to describe the coupling of electron spins with the degrees of freedom, which are accessible under the selected conditions, of the respective paramagnetic object under investigation. …”
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“…To investigate a cause of error, we employed a novel systematic framework of quantum-mechanical/molecular-mechanical (QM/MM) coupling protocol in explicit solvation manner, termed DFT-CES, based on the grid-based mean-field treatment. …”
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“…All the calculations have been carried out using QM/MM methods of our Own N-layer Integrated molecular Orbital molecular Mechanics (ONIOM). For quantum mechanical region, we have used M06-2X density functional with 6-31+G(2d,2p) basis set and for molecular mechanics we have used the AMBER force field. …”
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“…Presented in this paper is a new matrix formulation of both the classical electromagnetic Maxwell equations and the relativistic quantum mechanical Dirac equation. These new matrix representations will be referred to as the Maxwell spacetime matrix equation and the Dirac spacetime matrix equation. …”
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“…With the obtained experimental data set, we provided the first experimental proof of what the quantum mechanical transition state theory predicted, in that isolated molecules behave as if all their accessible states were occupied in a random order. …”
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“…[Image: see text] Noncatalytic reaction pathways for the gas-phase stereoinversion in aspartic acid are mapped employing a global reaction route mapping strategy using quantum mechanical computations. The species including the transition states (TSs) traced along the stereoinversion pathways are characterized using rotational and vibrational computational spectroscopic analysis while accounting for the vibrational corrections to rotational constants and anharmonic effects. …”
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“…We review a theory that predicts the onset of thermalization in a quantum mechanical coupled non-linear oscillator system, which models the vibrational degrees of freedom of a molecule. …”
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“…More specifically, based on quantum-mechanical simulations, we suggest an approach for creating a gradient of the electrostatic potential within a MOF thin film, exploiting collective electrostatic effects. …”
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“…Molecular dynamics (MD) and the more advanced molecular mechanical and quantum mechanical approach (QM/MM) provide a relatively consistent framework to treat enzymatic mechanisms, in particular, the activity of proteolytic enzymes. …”
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