“…Here, we expand the inventory of models to which the measured spectra can be compared. We develop quantum-mechanical models of the fundamental, overtone, and combination-band FCS arising from harmonic potentials, the FCS of anharmonic potentials, and the FCS of a purely electronic dimer. …”
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“…We have performed in vacuo Molecular Dynamics simulations to validate their implementation against quantum mechanical frequency calculations. A DOGDIC advanced glycation end‐product cross‐link was then inserted into a model collagen fibril to explore structural changes of collagen and dynamics in interstitial water. …”
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“…Linear and non-linear models obtained using quantum mechanical calculations and machine learning explain up to 79 and 97 % of the experimental interaction energy variability as inferred from the R(2) value of the respective models. …”
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“…Using molecular dynamics (MD) and quantum mechanical/molecular mechanical (QM/MM) studies of HCP2, we aim to simulate these shifts as well as obtain insight into the environmental and coupling effects of carotenoid–protein interactions.…”
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“…Binding studies demonstrate that the Trp-mediated cation–π interaction is about −5 kcal mol(−1) stronger, and the Y24W crystal structure shows that the mutation is not perturbing. Quantum mechanical calculations indicate that greater enthalpic binding is predominantly due to increased cation–π interactions. …”
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“…Using a simple quantum-mechanical model, we conclude that inhomogeneous broadening in our sample is primarily due to variations in the CdS shell thickness.…”
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“…The subsequent QM/MM (Quantum Mechanical/Molecular Mechanical) calculations were used to proposed the mechanism of inhibition. …”
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“…Chemical databases and quantum‐mechanical calculations are used to analyze a full set of diatomic bonds of atoms from the s‐p main block. …”
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“…The quantum dot is a kind of nanoparticle whose dimension is smaller than the size of a typical nanoparticle ranging from tens of nanometers to a few hundredths of nanometers. The quantum mechanical behavior associated with the quantum dot displays different optical and electronic properties, enabling the quantum dot to find potential applications in a multitude of areas such as solar cells, light-emitting diodes, lasers, and biomedical applications. …”
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“…Asymmetric total synthesis of nakafuran-8 was accomplished using this method as a key step. Quantum mechanical calculations demonstrate the mechanism of this transformation and the origins of its multiple selectivities. …”
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“…Here, symmetry-adapted cluster-configuration interaction (SAC-CI), combined quantum mechanical and molecular mechanical (QM/MM), and transition-density-fragment interaction (TDFI) methods are used to describe the electronic structure of the retinal, the surrounding protein environment, and the electronic coupling between chromophores, respectively. …”
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“…The parameters for the C7-O(ET)-O(H)-H(O) and C8-C7-O(ET)-O(H) torsion angles were derived by fitting the parameters of the torsional term (Ryckaert-Bellemans function) of the OPLSAA potential energy function to the quantum mechanical rotational energy profile calculated at CCSD(T)/cc-pVQZ level of theory. …”
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“…Prominent examples of systems are (i) the system of planets orbiting the sun or any other classical mechanical system, (ii) a hydrogen atom or any other quantum–mechanical system, and (iii) the earth’s atmosphere or any other statistical mechanical system. …”
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“…With many physical processes in which quantum mechanical phenomena can occur, it is essential to take into account a decision mechanism based on measurement data. …”
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“…This fundamental quantum mechanical principle is due to their Bloch wave nature and also underlies ballistic electronic motion in a perfect crystal. …”
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“…We present here a Generalized Amber Force Field modification which incorporates classical parameters for the selenium atom in ebselen, as well as a positively charged pseudoatom to simulate the σ-hole, a quantum mechanical phenomenon that dominates the chemistry of ebselen. …”
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“…In this Letter, we combine femtosecond transient absorption spectroscopy and quantum mechanical simulations to reveal the photochemistry of 4-pyrimidinone, a close relative of uracil. …”
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“…The structural and electronic properties of some products were computed by quantum mechanical (QM) methods. Depending on the stereochemistry and electronic properties that were obtained by computational results, we have suggested that hyperconjugation plays a key role in the structural properties of 2-phenyl-1,3-dioxolane derivatives, and also the electron transfer between π-electrons of the aromatic ring with the 3d orbital of S-atoms influences the 2-phenyl-1,3-dithiane derivatives' structure.…”
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“…It was tested on a two-dimensional double-well model system and on malonaldehyde, and the calculations reproduced the exact quantum mechanical (QM) results with high accuracy. The method was subsequently applied to calculate the vibrational spectrum of the asymmetrically deuterated malonaldehyde with nondegenerate vibrational frequencies in the two wells. …”
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“…Such complex patterns are due to quantum–mechanical interference of conduction electrons; when thermal disturbance is feeble and coherence of the electrons extends all over the sample, the quantum interference pattern reflects microscopic structures, such as crystalline defects and the shape of the sample, giving rise to complicated interference. …”
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