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A CRYSTAL-based parameterization of carbon atom dynamic polarizabilities to compute optical properties of curved carbonaceous nanostructures
The radiative forcing of dust particles in Earth atmosphere is still poorly characterized. A better estimation of the absorption cross section of...
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Distributed functional-group polarizabilities in polypeptides and peptide clusters toward accurate prediction of electro-optical properties of biomacromolecules
ContextAiming at accurately predicting electro-optical properties of biomolecules, this work presents distributed atomic and functional-group...
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First-principle polarizabilities of nanosystems from auxiliary density perturbation theory with MINRES
The iterative Krylov solver MINRES for linear equation systems has been implemented into auxiliary density perturbation theory. To this end, the...
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Molecular polarizabilities of some energetic compounds
The dependence of sensitivity of an explosive on its molecular structure may be mainly attributed to the molecular deformability, which can be...
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Reconciliation of the Theoretical and Experimental Value of the Static Electric Polarizability of the Aluminum Atom
The electric polarizability of the aluminum atom has become a benchmark for calibration in electric polarizability measurements of clusters during...
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Ab initio electrical properties of CO2: polarizabilities, hyperpolarizabilities, and multipole moments
We present ab initio calculations of the polarizability, hyperpolarizability, quadrupole moment, and hexadecapole moment of CO 2 . Our calculations...
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Rearrangements in the Conformational Structure of Polyelectrolytes on the Surface of a Flattened Metal Nanospheroid in an Alternating Electric Field
AbstractA mathematical model has been presented for the formation of the conformational structure of chain units in a polyelectrolyte adsorbed on a...
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Atomic Electric Multipole and Polarizability Models for C \(_6\) X \(_6\) Molecules (X = F, Cl, Br)
Models ofMillot, Claude atomic electricAtomic electric multipole multipolesElectric multipole and of polarizabilityPolarizability distributed on...
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A two-directional vibrational probe reveals different electric field orientations in solution and an enzyme active site
The catalytic power of an electric field depends on its magnitude and orientation with respect to the reactive chemical species. Understanding and...
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Geometrical, electrical, and energetic parameters of hetero-disubstituted cumulenes and polyynes in the presence and absence of the external electric field
Cumulenes and polyynes have the potential to be applied as linear, sp -hybridized, one-dimensional all-carbon nanowires in molecular electronics and...
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The effect of the electronic structure method and basis set on the accuracy of the electric multipoles computed with the distributed multipole analysis (DMA)
ContextAn accurate description of the molecular charge density is crucial for investigating intra- and inter-molecular properties. Among the...
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Theoretical investigation of new series diphenylsulfone derivatives suitable candidates for organic light-emitting diodes (OLEDS) applications
This research focuses on a theoretical study of diphenylsulfone-based emitters for thermally activated delayed fluorescence (TADF). The acceptor...
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External electric field modulated second-order nonlinear optical response and visible transparency in hexalithiobenzene
External electric fields (EEFs) offer a unique opportunity to tune certain activity of molecules by orienting the alignment of the electric field...
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Molecular spectroscopy and electro-optical effect of I52 liquid crystal molecules studied under the influence of an external electric field (THz): a theoretical approach
In the present work, we have calculated the electro-optical effect of the I52 (4-Ethyl-2-fluoro-4′-[2-(4-pentyl-cyclohexyl)-ethyl]-biphenyl) liquid...
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Adhesion and Phase Wetting Transition in Liquid Bismuth–Molten Alkane Metal Halide Systems
AbstractPreviously unknown information about the phase transition of wetting in two-phase liquid media is obtained by analyzing the work of adhesion...
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ZORA Gaussian basis sets for Fr, Ra, and Ac
Segmented all-electron basis sets of double and triple zeta valence qualities plus polarization functions (DZP and TZP) for the elements Fr, Ra, and...
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Adsorption of n-alkanes by carbon adsorbents at sub- and supercritical temperatures
The adsorption of methane, ethane, and propane on the microporous carbon adsorbents MPU-007 and FAS-3 was studied at temperatures of 303, 313, 323,...
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Induced Charge Electrokinetic Transport Phenomena
As we have discussed in Chap. 1 , the electric double layer results from the interaction of the charged...
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Physical mechanisms of intermolecular interactions from symmetry-adapted perturbation theory
Symmetry-adapted perturbation theory (SAPT) is a method for computational studies of noncovalent interactions between molecules. This method will be...
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Single alkali metal-doped hexalithioborazine complexes with exceptionally high value of polarizability and first hyperpolarizability: a DFT-based computational study
Alkali atom-doped hexalithioborazine (B 3 N 3 Li 6 -M) as a novel class of super-alkali complex has been investigated for their exceptionally high...
