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Wyniki wyszukiwania dla: computational chemical physics
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AlF4 superhalogen as the trigger-compound initiating the radical-substitution reactions
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Shape resonance of the ethylene anion stabilized in a molecular trap
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The saturation of the excess electron binding energy in AlnF3n+1- (n= 1–5) anions
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Unusual structures of Mg2F5- superhalogen anion
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Electron detachment energies in high-symmetry alkali halide solvated-electron anions
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An excess electron bound to urea oligomers. II. Chains and ribbons
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Anab initiostudy of the betaine anion–dipole-bound anionic state of a model zwitterion system
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An ab initio study on BeX3− superhalogen anions (X = F, Cl, Br)
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Ionizing benzene with superhalogens
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An excess electron binding to the `purple' zwitterion quinonoid
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Cumulant-based expressions for the multibody terms for the correlation between local and electrostatic interactions in the united-residue force field
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A general method for the derivation of the functional forms of the effective energy terms in coarse-grained energy functions of polymers. III. Determination of scale-consistent backbone-local and correlation potentials in the UNRES force field and force-field calibration and validation
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Comment on “Anti-cooperativity in hydrophobic interactions: A simulation study of spatial dependence of three-body effects and beyond” [J. Chem. Phys. 115, 1414 (2001)]
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Extension of the force-matching method to coarse-grained models with axially symmetric sites to produce transferable force fields: Application to the UNRES model of proteins
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Implementations of Nosé–Hoover and Nosé–Poincaré thermostats in mesoscopic dynamic simulations with the united-residue model of a polypeptide chain
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Equation of state for Eu-doped SrSi2O2N2
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Pressure effect on the zero-phonon line emission of Mn4+ in K2SiF6
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Crystal structure and physical properties of a novel ternary compound La15Mo Ge9
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Kinetics of molecular decomposition under irradiation of gold nanoparticles with nanosecond laser pulses—A 5-Bromouracil case study
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Nuclear quantum effects in a HIV/cancer inhibitor: The case of ellipticine
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High-pressure and thermal properties of γ-Mg2SiO4 from first-principles calculations
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Pd supported ordered mesoporous hollow carbon spheres (OMHCS) for hydrogen storage
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Band structure, Born effective charges, and lattice dynamics of CuInS2 from ab initio calculations
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Lattice dynamics and elasticity of silver thiogallate (AgGaS2) from ab initio calculations
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Assessing therapeutic relevance of biologically interesting, ampholytic substances based on their physicochemical and spectral characteristics with chemometric tools
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Evolution of the surface species of the V2O5–WO3 catalysts
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Microscopic calculation of the energetics of ions in polyethylene
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Microscopic calculation of the static electric susceptibility of polyethylene
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An ab initio study of the excited states of the vinoxy radical
PublikacjaMetodą ab initio obliczone zostały powierzchnie energii potencjalnej oraz radialne sprzężenia nieadiabatyczne. Rozpatrzono podprzestrzeń dwóch aktywnych kątów zaangażowanych w proces fotodysocjacji. Opracowany został schemat kwaziadiabatyczny w sąsiedztwie przecięcia stożkowego. Przedyskutowano niektóre konsekwencje możliwego mechanizmu fotodysocjacji winoksylu z różnych ścieżek formacji.
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Total cross-section measurements for electron collision with α-tetrahydrofurfuryl alcohol (C5H10O2)
PublikacjaPrzedstawiono całkowite przekroje czynne (TCS) na rozpraszanie elektronów na drobinach α-tetrahydrofurfurylu, zmierzone w zakresie energii zderzenia 1-370 eV oraz policzone powyżej 50 eV. Przedyskutowano otrzymaną zależność TCS od energii. Wyniki porównano z dostępnymi teoretycznymi i eksperymentalnymi przekrojami czynnymi.
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Relationship between the static dipole polarizability and the static dipole magnetizability of the relativistic hydrogen-like atom
PublikacjaZnaleziono prostą liniową zależność pomiędzy statycznymi dipolowymi podatnościami: elektryczną i magnetyczną relatywistycznego atomu wodoropodobnego w stanie podstawowym.
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Nuclear quantum effects in a HIV/cancer inhibitor: The case of ellipticine
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Reduced diameter distribution of single-wall carbon nanotubes by selective oxidation
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Efficient production of B-substituted single-wall carbon nanotubes
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Bayesian separation algorithm of THz spectral sources applied to D-glucose monohydrate dehydration kinetics
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Dissociative electron attachment to the radiosensitizing chemotherapeutic agent hydroxyurea
PublikacjaDissociative electron attachment to hydroxyurea was studied in the gas phase for electron energies ranging from zero to 9 eV in order to probe its radiosensitizing capabilities. The experiments were carried out using a hemispherical electron monochromator coupled with a quadrupole mass spectrometer. Diversified fragmentation of hydroxyurea was observed upon low energy electron attachment and here we highlight the major dissociation...
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The field–dependent interface recombination velocity for organic–inorganic heterojunction
PublikacjaWe have derived an analytical formula which describes the field–dependent interface recombination velocity for the boundary of two materials characterized by different permittivities. The interface recombination of charge carriers has been considered in the presence of image force Schottky barrier. We suggest that this effect may play an important role in the loss of current for organic–inorganic hybrid heterojunctions. It has...
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Valence and lowest Rydberg electronic states of phenol investigated by synchrotron radiation and theoretical methods
PublikacjaWe present the experimental high-resolution vacuum ultraviolet (VUV) photoabsorption spectra of phenol covering for the first time the full 4.3–10.8 eV energy-range, with absolute cross sections determined. Theoretical calculations on the vertical excitation energies and oscillator strengths were performed using time-dependent density functional theory and the equation-of-motion coupled cluster method restricted to single and double...
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Unusual dynamic properties of water near the ice-binding plane of hyperactive antifreeze protein
PublikacjaThe dynamical properties of solvation water of hyperactive antifreeze protein from Choristoneura fumiferana (CfAFP) are analyzed and discussed in context of its antifreeze activity. The protein comprises of three well-defined planes and one of them binds to the surface of ice. The dynamical properties of solvation water around each of these planes were analyzed separately; the results are compared with the dynamical properties...
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TINKTEP: A fully self-consistent, mutually polarizable QM/MM approach based on the AMOEBA force field
PublikacjaWe present a novel quantum mechanical/molecular mechanics (QM/MM) approach in which a quantum subsystem is coupled to a classical subsystem described by the AMOEBA polarizable force field. Our approach permits mutual polarization between the QM and MM subsystems, effected through multipolar electrostatics. Self-consistency is achieved for both the QM and MM subsystems through a total energy minimization scheme. We provide an expression...
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Mechanism of antifreeze protein functioning and the “anchored clathrate water” concept
PublikacjaIn liquid water, there is a natural tendency to form aggregates that consist of water molecules linked by hydrogen bonds. Such spontaneously formed aggregates are surrounded by a "sea" of disordered water molecules, with both forms remaining in equilibrium. The process of creating water aggregates also takes place in the solvation water of proteins, but in this case the interactions of water molecules with the protein surface shift...
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Homogeneous nucleation rate of methane hydrate formation under experimental conditions from seeding simulations
PublikacjaIn this work, we shall estimate via computer simulations the homogeneous nucleation rate for the methane hydrate at 400 bars for a supercooling of about 35 K. The TIP4P/ICE model and a Lennard-Jones center were used for water and methane, respectively. To estimate the nucleation rate, the seeding technique was employed. Clusters of the methane hydrate of different sizes were inserted into the aqueous phase of a two-phase gas–liquid...
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Crystal structure and physical properties of a novel ternary compound La15MoxGe9
PublikacjaWe present the synthesis, structural characterization and physical properties measurements of a new compound, La15MoxGe9 in Mn5Si3-type derived structure with interstitial Mo. The sample was synthesized by arc-melting method. La15MoxGe9 crystallizes in non-centrosymmetric hexagonal structure P63mc (#186) with lattice parameters a = b = 15.495(5) Å and c = 6.917(2) Å. The refinement on single X-ray diffraction data show that interstitial...
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Dissociative electron attachment to benzoic acid (C7H6O2)
PublikacjaThe dissociative electron attachment (DEA) to benzoic acid (C6H5COOH) has been studied using an experimental crossed beam setup of a quadrupole mass spectrometer and a trochoidal electron monochromator. Relative partial cross sections for the DEA to produce negative ion fragments show the main channels for dissociation. The comparison of the present results with the ultraviolet photoelectron spectrum of benzoic acid [J. Meeks,...
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Interaction of 4-nitrothiophenol with low energy electrons: Implications for plasmon mediated reactions
PublikacjaThe reduction of 4-nitrothiophenol (NTP) to 4-4′-dimercaptoazobenzene (DMAB) on laser illuminated noble metal nanoparticles is one of the most widely studied plasmon mediated reactions. The reaction is most likely triggered by a transfer of low energy electrons from the nanoparticle to the adsorbed molecules. Besides the formation of DMAB, dissociative side reactions of NTP have also been observed. Here, we present a crossed electron-molecular...
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Kinetics of molecular decomposition under irradiation of gold nanoparticles with nanosecond laser pulses—A 5-Bromouracil case study
PublikacjaABSTRACT Laser illuminated gold nanoparticles (AuNPs) efficiently absorb light and heat up the surrounding medium, leading to versatile applications ranging from plasmonic catalysis to cancer photothermal therapy. Therefore, an in-depth understanding of the thermal, optical, and electron induced reaction pathways is required. Here, the electrophilic DNA nucleobase analog 5-Bromouracil (BrU) has been used as a model compound to...
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Electron attachment to representative cations composing ionic liquids
PublikacjaUsing ab initio electronic structure methods with flexible atomic orbital basis sets, we investigated the electronic structure and stability of reduction products of selected representative cations (C+) constituting ionic liquids. We found that an electron attachment to such cations leads to the neutral radicals, whereas a subsequent attachment of another (i.e., excess) electron leads to adiabatically stable anions only in two...
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Electron scattering from tin tetrachloride (SnCl4) molecules
PublikacjaAbsolute grand-total cross section (TCS) for electron scattering from a tin tetrachloride, SnCl4, molecule was measured at electron-impact energies ranging from 0.6 to 300 eV, in the linear electron-transmission experiment. The measured TCS energy dependence shows two very pronounced enhancements peaking near 1.2 eV and around 9.5 eV, separated with a deep minimum centered close to 3 eV. The low energy structure is attributed to...
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Electronic structure calculations in electrolyte solutions: Methods for neutralization of extended charged interfaces
PublikacjaDensity functional theory (DFT) is often used for simulating extended materials such as infinite crystals or surfaces, under periodic boundary conditions (PBCs). In such calculations, when the simulation cell has non-zero charge, electrical neutrality has to be imposed, and this is often done via a uniform background charge of opposite sign (“jellium”). This artificial neutralization does not occur in reality, where a different...
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Sum-over-state expressions including second-order Herzberg–Teller effects for the calculation of absorption and resonance Raman intensities
PublikacjaThe sum-over-state expressions are derived to calculate the second-order Herzberg–Teller (HT) effects in absorption and resonance Raman spectroscopies. These effects depend on the second derivatives of the transition dipole moment with respect to the vibrational coordinates. The method is applied to the molecule of 1,3-butadiene using density functional theory calculations. It is found that the second-order HT effects are significant...