Predicting photoisomerization profile of the highly polymerized nematic azobenzene liquid crystal network: First principle calculation Fulltext Access 6 Pages 2015
On the fly nodal searches in importance sampled fixed-node diffusion Monte Carlo using a parallel, fine-grained, genetic algorithm Fulltext Access 6 Pages 2015
Anion photoelectron spectroscopy and high level ab initio calculations of the halide-acetylene dimer complexes Fulltext Access 6 Pages 2015
Heterogeneous elastic network model improves description of slow motions of proteins in solution Fulltext Access 6 Pages 2015
The substituent effect from the perspective of local hyper-softness. An example applied on normeloxicam, meloxicam and 4-meloxicam: Non-steroidal anti-inflammatory drugs Fulltext Access 6 Pages 2015
X-ray induced color change on dense yttria samples obtained by spark plasma sintering Fulltext Access 6 Pages 2015
Ab initio study of adsorption properties of hazardous organic molecules on graphene: Phenol, phenyl azide, and phenylnitrene Fulltext Access 6 Pages 2015
Surface Enhanced Raman Scattering studies of l-amino acids adsorbed on silver nanoclusters Fulltext Access 6 Pages 2015
Benchmark binding energies of ammonium and alkyl-ammonium ions interacting with water. Are ammonium-water hydrogen bonds strong? Fulltext Access 6 Pages 2015
Large scale exact quantum dynamics calculations: Ten thousand quantum states of acetonitrile Fulltext Access 6 Pages 2015
Strain-induced semiconductor to metal transition in few-layer black phosphorus from first principles Fulltext Access 6 Pages 2015
Structural versus energetic approaches for protein conformational entropy Fulltext Access 6 Pages 2015
Theoretical study of tautomeric equilibria of 2,6-diamino-8-azapurine and 8-aza-iso-Guanine Fulltext Access 6 Pages 2015
Time-dependent fluorescence Stokes shift and molecular-scale dynamics in alginate solutions and hydrogels Fulltext Access 6 Pages 2015
Applicability of Mulliken's formula for photoinduced and intramolecular charge-transfer energies Fulltext Access 6 Pages 2015
Relationship between unbranched alkane dimer interaction energies using different theoretical methods and correlations with thermodynamic properties Fulltext Access 6 Pages 2015
Highly reactive complexes with promising strong magnetic response based on gadolinium borates and oxyanions Fulltext Access 6 Pages 2015
Structural origin for electron affinity of phenanthrene and ion cores of phenanthrene anion clusters Fulltext Access 6 Pages 2015
The effects of surface group functionalization and strain on the electronic structures of two-dimensional silicon carbide Fulltext Access 6 Pages 2015
A kinetic Monte Carlo simulation of surface microfluidic patterning organic molecules based on anisotropic wetting Fulltext Access 6 Pages 2015
Preparation and characterization of carburized layer on pure aluminum by plasma electrolysis Fulltext Access 6 Pages 2015
In-situ fabrication of catalytic metal oxide films in microchannel by plasma electrolytic oxidation Fulltext Access 6 Pages 2015
Towards first principles modeling of electrochemical electrode-electrolyte interfaces Fulltext Access 6 Pages 2015
Hydrogenation and dehydrogenation of nitrogen-doped graphene investigated by X-ray photoelectron spectroscopy Fulltext Access 6 Pages 2015
Streak-camera reflection high-energy electron diffraction for dynamics of surface crystallography Fulltext Access 6 Pages 2015
Chemically-specific time-resolved surface photovoltage spectroscopy: Carrier dynamics at the interface of quantum dots attached to a metal oxide Fulltext Access 6 Pages 2015
Annihilation, bound state properties and photodetachment of the positronium negatively charged ion Fulltext Access 6 Pages 2015
Dissociative adsorption of molecular deuterium and thermal stability onto hydrogenated, bare and ion beam damaged poly- and single crystalline diamond surfaces Fulltext Access 6 Pages 2015
Polarization dependent hard X-ray photoemission experiments for solids: Efficiency and limits for unraveling the orbital character of the valence band Fulltext Access 6 Pages 2015
New aspects of electronic excitations at the bismuth surface: Topology, thermalization and coupling to coherent phonons Fulltext Access 6 Pages 2015
Extracting the Rashba splitting from scanning tunneling microscopy measurements Fulltext Access 6 Pages 2015
Atomic contributions to the valence band photoelectron spectra of metal-free, iron and manganese phthalocyanines Fulltext Access 6 Pages 2015
Effect of molecular diameters on state-to-state transport properties: The shear viscosity coefficient Fulltext Access 6 Pages 2015
Solar water splitting with earth-abundant materials using amorphous silicon photocathodes and Al/Ni contacts as hydrogen evolution catalyst Fulltext Access 6 Pages 2015
Molecular photoelectron momentum distributions by intense orthogonally polarized attosecond ultraviolet laser pulses Fulltext Access 6 Pages 2015
Effects of orthovanadate-based nanoparticles of various sizes on the aggregation behavior of polymethine dyes in aqueous solutions Fulltext Access 6 Pages 2015
Modeling the heterogeneous catalytic activity of a single nanoparticle using a first passage time distribution formalism Fulltext Access 6 Pages 2015
Structure and interaction among protein and nanoparticle mixture in solution: Effect of temperature Fulltext Access 6 Pages 2015
Chemically synthesized boron carbon oxynitride as a new cold cathode material Fulltext Access 6 Pages 2015
A Raman spectroscopic study of the conformations of 1,4-dioxane in the pure liquid, methanol, and aqueous solution Fulltext Access 6 Pages 2015
Water-structure based mechanistic view on the bimolecular decay of the hydrated electron Fulltext Access 6 Pages 2015
A theoretical study on the selective oxygen K-edge soft X-ray emission spectroscopy of liquid acetic acid Fulltext Access 6 Pages 2015
A computational study of adhesion between rubber and metal sulfides at rubber-brass interface Fulltext Access 6 Pages 2015
Quantifying phase separation and interfacial area in organic photovoltaic bulk heterojunction processed with solvent additives Fulltext Access 6 Pages 2015
Quantum chemical study of the electronic properties of an Iridium-based photosensitizer bound to medium-sized silver clusters Fulltext Access 6 Pages 2015
Theoretical study of the X-ray natural circular dichroism of some crystalline amino acids Fulltext Access 6 Pages 2015
Inelastic electron tunneling through degenerate and nondegenerate ground state polymeric junctions Fulltext Access 6 Pages 2015
Different dynamic behaviors of the dissociation and recombination reactions in a model calculation of polyethylene by first-principles steered molecular dynamics simulation Fulltext Access 6 Pages 2015
Investigation of intermolecular double-quantum off-resonance longitudinal relaxation in the tilted rotating frame Fulltext Access 6 Pages 2015
Structural transition of tellurium encapsulated in confined one-dimensional nanospaces depending on the diameter Fulltext Access 6 Pages 2015
Computational investigation of the hydration of alkyl diammonium cations in water clusters Fulltext Access 6 Pages 2015
Elucidating microscopic structure and dynamics in optically tweezed environments Fulltext Access 6 Pages 2015
Photo-initiated multi-step electron transfer in donor-acceptor systems using a novel bi-functionalized perylene chromophore Fulltext Access 6 Pages 2015
The relation between delocalization, long bond order structure count and transmission: An application to molecular wires Fulltext Access 6 Pages 2015
Polymorphism of dioctyl-terthiophene within thin films: The role of the first monolayer Fulltext Access 6 Pages 2015
Conformational analysis of morpholine studied using Raman spectroscopy and density functional theoretical calculations Fulltext Access 6 Pages 2015
Theoretical calculation of the pyrene emission properties in different solvents Fulltext Access 6 Pages 2015
The connection between robustness angles and dissymmetry factors in vibrational circular dichroism spectra Fulltext Access 6 Pages 2015
Influence of halogen atoms and protonation on the photophysical properties of sulfonated porphyrins Fulltext Access 6 Pages 2015
High temperature electromagnetic and microwave absorbing properties of polyimide/multi-walled carbon nanotubes nancomposites Fulltext Access 6 Pages 2015
Collisional energy transfer in polyatomic molecules at high temperatures: Master equation analysis of vibrational relaxation of shock-heated alkanes Fulltext Access 6 Pages 2015
Single- and double-wall carbon nanotubes fully covered with tetraphenylporphyrins: Stability and optoelectronic properties from ab initio calculations Fulltext Access 6 Pages 2015
A study of the hydration of lysozyme in neat organic solvents using isothermal calorimetry: Effect of water solvation Fulltext Access 6 Pages 2015
Combining intrinsic disorder prediction and augmented training of hidden Markov models improves discriminative motif discovery Fulltext Access 6 Pages 2015
Numerical differentiation method to calculate molecular properties at ground and excited states - Application to Julolidinemalononitrile Fulltext Access 6 Pages 2015
Electron affinity and ionization potential of two-dimensional honeycomb sheets: A first principle study Fulltext Access 6 Pages 2015
Synthesis and optical characterization of pure and nickel doped gallium nitride nanocrystals Fulltext Access 6 Pages 2015
Plasmon-enhanced fluorescence of dyes on silica-coated silver nanoparticles: A single-nanoparticle spectroscopy study Fulltext Access 6 Pages 2015
Method for direct deconvolution of heat signals in transient adsorption calorimetry Fulltext Access 7 Pages 2015
Electrolyte effects in a model of proton discharge on charged electrodes Fulltext Access 7 Pages 2015
Tunneling spectroscopy of clean and adsorbate-covered gold surfaces in humid air, measured with fast bias voltage ramps Fulltext Access 7 Pages 2015
Using microkinetic analysis to search for novel anhydrous formaldehyde production catalysts Fulltext Access 7 Pages 2015
Self-organization of monodentate organic molecules on a solid surface - A Monte Carlo and transfer-matrix study Fulltext Access 7 Pages 2015
Water adsorption on polycrystalline vanadium from ultra-high vacuum to ambient relative humidity Fulltext Access 7 Pages 2015