Filtry
wszystkich: 661
wybranych: 615
Wyniki wyszukiwania dla: physical chemistry
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Elastic-contractile model proteins: Physical chemistry, protein function and drug design and delivery
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Furan Fragmentation in the Gas Phase: New Insights from Statistical and Molecular Dynamics Calculations
PublikacjaWe present a complete exploration of the different fragmentation mechanisms of furan (C4H4O) operating at low and high energies. Three different theoretical approaches are combined to determine the structure of all possible reaction intermediates, many of them not described in previous studies, and a large number of pathways involving three types of fundamental elementary mechanisms: isomerization, fragmentation, and H/H2 loss...
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Substituent Effect in the First Excited Singlet State of Monosubstituted Benzenes
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Hydroxide ion hydration in aqueous solutions
PublikacjaHydratacja anionu hydroksylowego w wodnych roztworach wybranych wodorotlenków metali alkalicznych została zbadana przy pomocy spektroskopii oscylacyjnej FTIR HDO izotopowo rozcieńczonej w H2O. Po raz pierwszy zastosowano do badań nad takimi układami ilościową wersję metody widm różnicowych. Pozwoliła ona na wyodrębnienie widma HDO zaburzonej przez substancję rozpuszczoną. Dane spektralne skonfrontowano z optymalnymi strukturami...
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Why Are SiX5– and GeX5– (X = F, Cl) Stable but Not CF5– and CCl5–?
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Inverse Potassium Hydride: A Theoretical Study
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Unusual and Conventional Dative Bond Formation by s2 Lone Pair Donation from Alkaline Earth Metal Atoms to BH3, AlH3, and GaH3
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Possible Formation of H3O+ Cations Due to Aluminum Fluoride Interactions with Water
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The Only Stable State of O2- Is the X 2Πg Ground State and It (Still!) Has an Adiabatic Electron Detachment Energy of 0.45 eV
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Negative Ion Formation in Sodium Chloride TrimerAn ab Initio Study
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Bound-Excited Electronic States of the Anion of 2,3,5,6-Tetrafluoro-7,7,8,8-tetracyanoquinodimethane
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Simulating Electron Transfer Attachment to a Positively Charged Model Peptide
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Caralumane Superacids of Lewis and Brønsted Character
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Formation of Enormously Strongly Bound Anionic Clusters Predicted in Binary Superacids
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Theoretical Study of Damage to DNA by 0.2−1.5 eV Electrons Attached to Cytosine
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Prediction of Thymine Dimer Repair by Electron Transfer from Photoexcited 8-Aminoguanine or Its Deprotonated Anion
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Mechanism for Repair of Thymine Dimers by Photoexcitation of Proximal 8-Oxo-7,8-dihydroguanine
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Fate of Dipole-Bound Anion States when Hydrated
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An Excess Electron Bound to Magnesium Halides and Basic Grignard Compounds (RMgX and RMgR, R = Me, Et, Ph; X = F, Cl, Br)
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Electron Binding Capabilities of Some Silylenes Having Small Singlet−Triplet Splittings or Triplet Ground States
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Dipole and Coulomb Forces in Electron Capture Dissociation and Electron Transfer Dissociation Mass Spectroscopy
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Strength of the Lewis–Brønsted Superacids Containing In, Sn, and Sb and the Electron Binding Energies of Their Corresponding Superhalogen Anions
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Effects of Base π-Stacking on Damage to DNA by Low-Energy Electrons
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A Theoretical Model for Indirect Dissociative Electron Attachment
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Theoretical Search for Alternative Nine-Electron Ligands Suitable for Superhalogen Anions
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Backbone and Side-Chain Cleavages in Electron Detachment Dissociation (EDD)
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The Reason Why HAlCl4 Acid Does Not Exist
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Investigation of Protein Folding by Coarse-Grained Molecular Dynamics with the UNRES Force Field
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Charge Loss in Gas-Phase Multiply Negatively Charged Oligonucleotides
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Theoretical Study of Polymerization Mechanism of p-Xylylene Based Polymers
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Ligand Design by Ionomers. ESR of MoV in Perfluorinated Ionomer Supports
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Catalysis on polymer supports: ESR of molybdenum (V) dispersed in poly(acrylic acid) matrices
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Two-Dimensional Spatial−Spectral ESR Imaging of Diffusion Based on Molybdenum(V)
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Excess Electron Attachment to Disulfide-Bridged l,l-Cystine. An ab Initio Study
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Negatively Charged Xanthine. I. Anions Formed by Canonical Isomers
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Temperature Dependence of the Dissociative Electron Attachment to 2-Thiothymine
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First Evidence of Rhombic (NaCl)2-. Ab Initio Reexamination of the Sodium Chloride Dimer Anion
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Coulomb-Assisted Dissociative Electron Attachment: Application to a Model Peptide
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Ionic hydration behavior derived from infrared spectra in HDO
PublikacjaNa podstawie widm HDO w zakresie podczerwieni scharakteryzowano hydratacjejonów o różnym charakterze. Zastosowana analiza danych widmowych opierała się na metodzie widm różnicowych. Wyniki prowadzą do wniosku, że kationy i aniony wywierają jakościowo bardzo różny wpływ na strukturę wody. Energia wiązań wodorowych cząsteczek wody oddziaływającej z anionem zmienia się proporcjonalnie z siłą polaryzującą anionów. W przeciwieństwie...
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Hydration of aprotic donor solvents studied by means of FTIR spectroscopy
PublikacjaThe paper attempts to explain the mutual influence of nonpolar and electron-donor groups on solute hydration,the problem of big importance for biological aqueous systems. Aprotic organic solvents have been used asmodel solutes, differing in electron-donating power. Hydration of acetonitrile, acetone, 2-butanone, andtriethylamine has been studied by HDO and (partially) H2O spectra. The quantitative version of...
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Screening stability, thermochemistry, and chemical kinetics of 3-hydroxybutanoic acid as a bifunctional biodiesel additive
PublikacjaThe thermo-kinetic aspects of 3-hydroxybutyric acid (3-HBA) pyrolysis in the gas phase were investigated using density functional theory (DFT), specifically the M06-2X theoretical level in conjunction with the cc-pVTZ basis set. The obtained data were compared with benchmark CBS-QB3 results. The degradation mechanism was divided into 16 pathways, comprising 6 complex fissions and 10 barrierless reactions. Energy profiles were calculated...
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Theoretical study of polymerization mechanism of p-xylylene based polymers
PublikacjaObliczenia kwantowe mechanizmu polimeryzacji parylenów, opartych o cząsteczki p-ksylilenów. Praca zawiera wyniki szczegółowych obliczeń wszystkich etapów polimeryzacji, wnioski dotyczące znalezionych stanów kwantowych i energetyki poszczególnych etapów procesu.
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Mechanism of a Four-Phase Liquid Membrane Oscillator Containing Hexadecyltrimethylammonium Bromide
PublikacjaBadano zachowanie nitrometanowego oscylatora z membraną ciekłą zawierającego kationowy surfaktant. Początkowo układ składał się z trzech faz: wodnej donorowej zawierającej surfaktant i etanol, membrany ciekłej (kwas pikrynowy w nitrometanie) oraz fazy wodnej akceptorowej zawierającej sacharozę. Podczas procesu oscylacyjnego wytwarzała się nowa fazą X między membraną ciekłą, a fazą akceptorową. Stwierdzono oscylacje różnicy potencjału...
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Spectroscopic and photophysical properties of ZNTPP in a room temperature ionic liquid
PublikacjaThe steady-state absorption and emission spectra and the time-resolved Soret- and Q-band excited fluorescence profiles of the model metalloporphyrin, ZnTPP, have been measured in a highly purified sample of the common room temperature ionic liquid, [bmim][PF(6)]. S(2)-S(0) emission resulting from Soret-band excitation behaves in a manner completely consistent with that of molecular solvents of the same polarizability. The ionic...
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Fragmentation of Tetrahydrofuran Molecules by H+, C+, and O+ Collisions at the Incident Energy Range of 25–1000 eV
PublikacjaWe have studied fragmentation processes of the gas-phase tetrahydrofuran (THF) molecules in collisions with the H+, C+, and O+ cations. The collision energies have been varied between 25 and 1000 eV and thus covered a velocity range from 10 to 440 km/s. The following excited neutral fragments of THF have been observed: the atomic hydrogen H(n), n = 4–9, carbon atoms in the 2p3s 1P1, 2p4p 1D2, and 2p4p 3P states and vibrationally...
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Photophysics of Ru(II) Dyads Derived from Pyrenyl-Substitued Imidazo[4,5-f][1,10]phenanthroline Ligands.
PublikacjaThe photophysics of a series of Ru(II) dyads based on the 2-(1-pyrenyl)-1H-imidazo[4,5-f][1,10]-phenanthroline ligand was investigated. The ability of these metal complexes to intercalate DNA and induce cell death upon photoactivation makes them attractive photosensitizers for a range of photobiological applications, including photodynamic therapy. In the present study, time-resolved transient absorption and emission spectroscopy...
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Valence and Ionic Lowest-Lying Electronic States of Isobutyl Formate Studied by High-Resolution Vacuum Ultraviolet Photoabsorption, Photoelectron Spectroscopy, and Ab Initio Calculations
PublikacjaThe highest resolution vacuum ultraviolet photoabsorption spectrum of isobutyl formate, C5H10O2, yet reported is presented over the energy range 4.5−10.7 eV (275.5−118.0 nm) revealing several new spectral features. Valence and Rydberg transitions and their associated vibronic series observed in the photoabsorption spectrum have been assigned in accordance with new ab initio calculations of the vertical excitation energies and oscillator...
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Photophysics of Soret-Excited Tin(IV) Porphyrins in Solution
PublikacjaThe photophysics of low-chlorin tin(IV) tetraphenylporphyrin dihydroxide, a core building block for axially substituted supramolecular tin porphyrin constructs, has been studied in a variety of hydrogen-bonding, nonpolar, and aprotic polar solvents using steady-state, nanosecond, and femtosecond time-resolved emission, and femtosecond time-resolved absorption methods. In hydrogen-bonding solvents the metalloporphyrin exists as...
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Photophysics of Untethered ZnTPP-Fullerene Complexes in Solution
PublikacjaThe spectroscopy and dynamic behavior of the self-assembled, Soret-excited zinc tetraphenylporphyrin (ZnTPP) plus fullerene (C60) model system in solution has been examined using steady state fluorescence quenching, nanosecond time-correlated single photon counting, picosecond fluorescence upconversion, and picosecond transient absorption methods. Evidence of ground state complexation is presented. Steady-state quenching of the...
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Observation of the Hydrogen Migration in the Cation-Induced Fragmentation of the Pyridine Molecules
PublikacjaThe ability to selectively control chemical reactions related to biology, combustion, and catalysis has recently attracted much attention. In particular, the hydrogen atom relocation may be used to manipulate bond-breaking and new bond-forming processes and may hold promise for far-reaching applications. Thus, the hydrogen atom migration preceding fragmentation of the gas-phase pyridine molecules by the H+, H2+, He+, He2+, and...