Wyniki wyszukiwania dla: chemical physics
-
Observation of the de Vries behavior in SmA* phase of a liquid crystal using polarised Raman scattering and infrared spectroscopy
Publikacja -
Origin of the liquid-liquid phase transition for trans-1,2-dichloroethylene observed by IR spectroscopy
Publikacja -
Biaxial order and a rotation of the minor director in the nematic phase of an organo-siloxane tetrapode by the electric field
Publikacja -
Analysis of experimental and simulated vibrational spectra for the antiferroelectric liquid crystal 12OBBB1M6
Publikacja -
The orientational order parameters of a dendritic liquid crystal organo-siloxane tetrapode oligomer, determined using polarized infrared spectroscopy
Publikacja -
The mechanism of tert-butylthiol formation via hydrosulfurization of isobutene catalyzed by superacids (HBF4, HAsF6, and HSbF6)
Publikacja -
Introducing various ligands into superhalogen anions reduces their electronic stabilities
Publikacja -
Anab initiostudy of (H3B←NH3)−—a dipole-bound anion supported by the dative charge-transfer bond in the neutral host
Publikacja -
The existence and stability of the anions matching the formula (M=Li, Na, K, Be, Mg, Ca, B, Al, Ga)
Publikacja -
The presence of two different central atoms increases the strength of Lewis-Brønsted superacids
Publikacja -
Double amino acid – A novel molecule enabling peptide interpenetrating structures
Publikacja -
Theoretical study of the dipole-bound anion (HPPH3)−
Publikacja -
Non-ionic and zwitterionic forms of neutral arginine – an ab initio study
Publikacja -
An excess electron bound to urea. III. The urea dimer as an electron trap
Publikacja -
Ab initio electronic structure of HCN− and HNC− dipole-bound anions and a description of electron loss upon tautomerization
Publikacja -
A dipole-bound dianion
Publikacja -
Is 9-acridinamine anion a dispersion-bound anion?
Publikacja -
Enormously large (approaching 14 eV!) electron binding energies of [HnFn+1]- (n= 1–5, 7, 9, 12) anions
Publikacja -
The correlation-bound anion of p-chloroaniline
Publikacja -
Superhalogen oxidizers capable of ionizing water molecules
Publikacja -
Attaching Be or Mg to BH3 results in the formation of BeBH3 and MgBH3 molecules capable of forming stable anions
Publikacja -
An excess electron bound to urea. I. Canonical and zwitterionic tautomers
Publikacja -
The IP vs. VDE competition as a key factor determining the stability of the MgBX5 (X = F, Cl) compounds
Publikacja -
The existence and gas phase acidity of the HAlnF3n+1 superacids (n=1–4)
Publikacja -
Stable anions formed by organic molecules substituted with superhalogen functional groups
Publikacja -
The acid strength of the HF/AlX3 Lewis-Brønsted complexes involving various electron acceptors as ligands
Publikacja -
Cationic and anionic daughters of AlOH and GaOH. An ab initio study
Publikacja -
A strongly bound OF3- anion and its unstable parent neutral OF3 species
Publikacja -
Is the p-chloroaniline anion bound almost entirely by correlation?
Publikacja -
Is hydrogen capable of playing a central atom role in superhalogen anions?
Publikacja -
Shape resonance of H[sub 2][sup −] anion stabilized in a molecular trap
Publikacja -
The acid strength of the datively bound complexes involving AlF3 lone pair acceptor and various lone pair donors
Publikacja -
AlF4 superhalogen as the trigger-compound initiating the radical-substitution reactions
Publikacja -
Shape resonance of the ethylene anion stabilized in a molecular trap
Publikacja -
The saturation of the excess electron binding energy in AlnF3n+1- (n= 1–5) anions
Publikacja -
Unusual structures of Mg2F5- superhalogen anion
Publikacja -
Electron detachment energies in high-symmetry alkali halide solvated-electron anions
Publikacja -
An excess electron bound to urea oligomers. II. Chains and ribbons
Publikacja -
Anab initiostudy of the betaine anion–dipole-bound anionic state of a model zwitterion system
Publikacja -
An ab initio study on BeX3− superhalogen anions (X = F, Cl, Br)
Publikacja -
Ionizing benzene with superhalogens
Publikacja -
An excess electron binding to the `purple' zwitterion quinonoid
Publikacja -
High-pressure and thermal properties of γ-Mg2SiO4 from first-principles calculations
Publikacja -
Pd supported ordered mesoporous hollow carbon spheres (OMHCS) for hydrogen storage
Publikacja -
Band structure, Born effective charges, and lattice dynamics of CuInS2 from ab initio calculations
Publikacja -
Lattice dynamics and elasticity of silver thiogallate (AgGaS2) from ab initio calculations
Publikacja -
Unveiling the electron-induced ionization cross sections and fragmentation mechanisms of 3,4-dihydro-2H-pyran
PublikacjaThe interactions of electrons with molecular systems under various conditions are essential to interdisciplinary research fields extending over the fundamental and applied sciences. In particular, investigating electron-induced ionization and dissociation of molecules may shed light on the radiation damage to living cells, the physicochemical processes in interstellar environments, and reaction mechanisms occurring in combustion...
-
Excitation of the 1deltaU (V1B2) state of carbon disulfide by electron impact in the 3-12 eV energy range
PublikacjaZbadano wzbudzenie cząsteczek dwusiarczku węgla do stanu 1deltaU (V1B2). W pomiarach wykorzystano metodę optyczną, w której rejestrowano emisję fluorescencji w zakresie 300-600 nm.
-
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...
-
The ONETEP linear-scaling density functional theory program
PublikacjaWe present an overview of the ONETEP program for linear-scaling density functional theory (DFT) calculations with large basis set (planewave) accuracy on parallel computers. The DFT energy is computed from the density matrix, which is constructed from spatially localized orbitals we call Non-orthogonal Generalized Wannier Functions (NGWFs), expressed in terms of periodic sinc (psinc) functions. During the calculation, both the...