Search results for: physical chemistry
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Molecular Origin of Anticooperativity in Hydrophobic Association
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Optimization of the UNRES Force Field by Hierarchical Design of the Potential-Energy Landscape. 1. Tests of the Approach Using Simple Lattice Protein Models
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Modification and Optimization of the United-Residue (UNRES) Potential Energy Function for Canonical Simulations. I. Temperature Dependence of the Effective Energy Function and Tests of the Optimization Method with Single Training Proteins
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Potential of Mean Force of Association of Large Hydrophobic Particles: Toward the Nanoscale Limit
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Hydrophobic hydration and pairwise hydrophobic interaction of Lennard-Jones and Mie particles in different water models
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Development of Physics-Based Energy Functions that Predict Medium-Resolution Structures for Proteins of the α, β, and α/β Structural Classes
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Molecular Simulation Study of the Potentials of Mean Force for the Interactions between Models of Like-Charged and between Charged and Nonpolar Amino Acid Side Chains in Water
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Comment on “Molecular Origin of Anticooperativity in Hydrophobic Association”
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Optimization of the UNRES Force Field by Hierarchical Design of the Potential-Energy Landscape. 3. Use of Many Proteins in Optimization
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Global Optimization-Based Method for Deriving Intermolecular Potential Parameters for Crystals
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Reply to “Comment on ‘Crystal Structure Prediction by Global Optimization as a Tool for Evaluating Potentials: Role of the Dipole Moment Correction Term in Successful Predictions'” by B. P. van Eijck and J. Kroon
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Chemical Vapor Transport Route toward Black Phosphorus Nanobelts and Nanoribbons
PublicationChemical vapor transport (CVT) method is widely used for bulk black phosphorus (BP) fabrication. In this work, we demonstrate that CVT provides a route for the fabrication of BP nanoribbons and nanobelts. This method consists of a two-step procedure, including initial BP column growth using the CVT technique, followed by ultrasonic treatment and centrifugation. The obtained nanostructures preserve BP column dimensions, forming...
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Potential of Mean Force of Hydrophobic Association: Dependence on Solute Size
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Parametrization of Backbone−Electrostatic and Multibody Contributions to the UNRES Force Field for Protein-Structure Prediction from Ab Initio Energy Surfaces of Model Systems
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Optimization of the UNRES Force Field by Hierarchical Design of the Potential-Energy Landscape. 2. Off-Lattice Tests of the Method with Single Proteins
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Extension of the UNRES Coarse-Grained Force Field to Membrane Proteins in the Lipid Bilayer
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Simple Physics-Based Analytical Formulas for the Potentials of Mean Force for the Interaction of Amino Acid Side Chains in Water. 3. Calculation and Parameterization of the Potentials of Mean Force of Pairs of Identical Hydrophobic Side Chains
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Simple Physics-Based Analytical Formulas for the Potentials of Mean Force for the Interaction of Amino Acid Side Chains in Water. IV. Pairs of Different Hydrophobic Side Chains
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Reply to “Comment on ‘Molecular Origin of Anticooperativity in Hydrophobic Association'”
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Radiative lifetime of a BODIPY dye as calculated by TDDFT and EOM-CCSD methods: solvent and vibronic effects
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Symmetry-Dependent Vibrational Circular Dichroism Enhancement in Co(II) Salicylaldiminato Complexes
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Steroidal Molecular Rotors with 1,4-Diethynylphenylene Rotators: Experimental and Theoretical Investigations Toward Seeking Efficient Properties
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Are Radicals Formed During Anion-Exchange Membrane Fuel Cell Operation?
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Solvation of 2-(hydroxymethyl)-2,5,7,8-tetramethyl-chroman-6-ol revealed by circular dichroism: a case of chromane helicity rule breaking
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Bonding of Molybdenum(V) to Poly(ethylene-co-methacrylic acid) Ionomers from X- and W-Band ESR and IR Spectroscopies
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ID and 2D Electron Spin Resonance Imaging (ESRI) of Nitroxide Radicals in Stabilized Poly(acrylonitrile−butadiene−styrene) (ABS): UV vs Thermal Degradation
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Interaction of Ionomers and Polyelectrolytes with Divalent Transition Metal Cations (Cu2+ and VO2+): A Study by Electron Spin Resonance (ESR) Spectroscopy and Viscosimetry
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Visualizing the Dose Distribution and Linear Energy Transfer by 1D and 2D ESR Imaging: A Potassium Dithionate Dosimeter Irradiated with C6+ and N7+ Ions
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Interactions of Chromium Ions with Starch Granules in an Aqueous Environment
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Memorial Viewpoint for Shulamith Schlick
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Standard and Fast Selective Catalytic Reduction of NO with NH3on Zeolites Fe-BEA
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Photocatalysis Involving a Visible Light-Induced Hole Injection in a Chromate(VI)–TiO2 System
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Molecular biaxiality determines the helical structure – infrared measurements of the molecular order in the nematic twist-bend phase of difluoro terphenyl dimer
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Anomalous Thermal Behavior of Salicylsalicylic Acid and Evidence for a Monotropic Transition to a Nematic Phase
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Soft modes of the dielectric response in the twist–bend nematic phase and identification of the transition to a nematic splay bend phase in the CBC7CB dimer
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Doping-Induced Immobile Charge Carriers in Polyazomethine: A Spectroscopic Study
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Generalization of the elastic network model for the study of large conformational changes in biomolecules
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The HAlF4 superacid fragmentation induced by an excess electron attachment
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Polysaccharide–Protein Complexes in a Coarse-Grained Model
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Dissociative electron attachment to gas phase thiothymine: experimental and theoretical approaches
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A new Apporoach to the Spectral Analysis of Liquid Membrane Oscillators by Gabor Transformation
PublicationOcylatory z membrana ciekłą charakteryzują się nieregularnymi oscylacjami. Widma mocy nie mogą być ustalone za pomocą transformacji Fourier'a do oscylacji niestacjonarnej. Zaprezentowano nowe podejście pozwalające tych przypadkach otrzymać widma mocy. Analizę tę zastosowano do oscylatorów z membraną ciekłą, zawierających kationowy surfaktant. Stwierdzono, że obecnośc róznych dodanych substancji do wodnej fazy akceptorowej wpływa...
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Raman spectroscopic study of Ni2+-DNA interactions in aqueous systems
PublicationMetodą ramanowskich widm różnicowych określono sposób oddziaływania jonu Ni2+ z DNA(CT) w układach wodnych. Kation Ni(II) koordynuje w pozycjach N7 guaniny (G) i adeniny (A) w powtarzających się sekwencjach GG, AA i GA cząsteczki DNA. Jednocześnie Ni2+ oddziałuje zewnątrz sferowo poprzez cząsteczki wody z grupami fosforanowymi DNA.
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Solvation of N-methylformamide by ethanol: a comparison of molecular dynamics calculations with the experimental data
PublicationWykonano obliczenia metodami dynamiki molekularnej dla tytułowego układu. Rezultaty porównano z uzyskanymi wcześniej wynikami pomiarów termodynamicznych oraz wnioskami z nich wyciągniętymi.
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Preferential solvation in (amide+alcohol) binary mixtures. Part 2. The N-methylpyrrolidinone+methanol mixture at T = 313.15 K: thermodynamic resultsand molecular dynamics calculations.
PublicationBadano zjawisko preferencyjnej solwatacji amidu (N-metylopyrrolidonu) przez metanol wykorzystując dwie uzupełniające się metody: bezpośrednich pomiarów własności termodynamicznych roztworu oraz symulacji komputerowych. W metodzie pierwszej dokonano pomiarów wielkości termodynamicznych takich jak: nadmiarowa energia swobodna mieszania, nadmiarowa objętość mieszania oraz współczynnika ściśliwości izotermicznej mieszaniny,...
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Preferential solvation in (amide+alcohol) binary mixtures. Part 1. The N- methylpyrrolidinone+ethanol mixture at T = 313.15 K: thermodynamic resultsand molecular dynamics calculations.
PublicationBadano zjawisko preferencyjnej solwatacji amidu (N-metylopyrrolidonu) przez etanol wykorzystując dwie uzupełniające się metody: bezpośrednich pomiarów własności termodynamicznych roztworu oraz symulacji komputerowych. W metodzie pierwszej dokonano pomiarów wielkości termodynamicznych takich jak: nadmiarowa energia swobodna mieszania, nadmiarowa objętość mieszania oraz współczynnika ściśliwości izotermicznej mieszaniny,...
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Effects of acceptor doping on a metalorganic switch: DFT vs. model analysis
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Efficient sampling of high-energy states by machine learning force fields
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Surface and Trapping Energies as Predictors for the Photocatalytic Degradation of Aromatic Organic Pollutants
PublicationIn this study, anatase samples enclosed by the majority of three different crystal facets {0 0 1}, {1 0 0}, and {1 0 1} were successfully synthesized. These materials were further studied toward photocatalytic degradation of phenol and toluene as model organic pollutants in water and gas phases. The obtained results were analyzed concerning their surface structure, reaction type, and surface development. Moreover, the regression...
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MgPdSb─An Electron-Deficient Half-Heusler Phase
PublicationThe half-Heusler family consists of many semiconducting intermetallic compounds, virtually all of them having a valence electron count (VEC) of 18. We have studied an electron-deficient (VEC = 17) phase MgPdSb and its Pd-stuffed variant MgPd1.25Sb. The cubic F4̅3m crystal structure was confirmed by the Rietveld refinement of powder X-ray diffraction (XRD) data. The lattice parameter is a = 6.284 and 6.335 Å for MgPdSb and MgPd1.25Sb,...
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Core–shell excitation of isoxazole at the C, N, and O K-edges – an experimental NEXAFS and theoretical TD-DFT study
PublicationThe near-edge X-ray absorption fine structure (NEXAFS) spectra of the gas-phase isoxazole molecule have been measured by collecting total ion yields at the C, N, and O K-edges. The spectral structures have been interpreted using time-dependent density functional theory (TD-DFT) with the short-range corrected SRC2-BLYP exchange–correlation functional. Experimental and calculated energies of core excitations are generally in good...