Physical Chemistry, Chemical Physics - PCCP Journal

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Mechanistic model for quantifying the effect of impact force on mechanochemical reactivity. 2023
Role of inorganic layers on polysulfide decomposition at sodium-metal anode surfaces for room temperature Na/S batteries.. 25:26316-26326. 2023
Enhancing acid-base-water ternary aerosol nucleation with organic acid: a case of tartaric acid.. 25:19147-19157. 2023
pH dependence of the assembly mechanism and properties of poly(L-lysine) and poly(L-glutamic acid) complexes.. 25:18182-18196. 2023
Emulating synaptic behavior in surface-functionalized MoS2 through modulation of interfacial charge transfer via external stimuli.. 24:24116-24122. 2022
The molecular structure and curious motions in 1,1-difluorosilacyclopent-3-ene and silacyclopent-3-ene as determined by microwave spectroscopy and quantum chemical calculations.. 24:2454-2464. 2022
Dynamics and vector correlations of vacuum ultraviolet (VUV) photodissociation of CO2 at 155 nm.. 24:2592-2600. 2022
New insights into a hydrogen bond: hyper-Raman spectroscopy of DMSO-water solution.. 23:24047-24051. 2021
Analysis of an all-solid state nanobattery using molecular dynamics simulations under an external electric field.. 23:597-606. 2021
Emerging trends in the dynamics of polyelectrolyte complexes.. 22:24157-24177. 2020
Insights into lithium ion deposition on lithium metal surfaces.. 22:21369-21382. 2020
Solvation and diffusion of poly(vinyl alcohol) chains in a hydrated inorganic ionic liquid.. 22:17705-17712. 2020
Selective bond-breaking in formic acid by dissociative electron attachment.. 22:13893-13902. 2020
Contact electrification between identical polymers as the basis for triboelectric/flexoelectric materials.. 22:13299-13305. 2020
Stacking interactions of resonance-assisted hydrogen-bridged rings and C6-aromatic rings.. 22:13721-13728. 2020
Model systems for screening and investigation of lithium metal electrode chemistry and dendrite formation.. 22:575-588. 2020
Mechanisms of alumina growth via atomic layer deposition on nickel oxide and metallic nickel surfaces.. 21:24543-24553. 2019
Influence of chelate ring type on chelate-chelate and chelate-aryl stacking: the case of nickel bis(dithiolene).. 21:1198-1206. 2019
Monte Carlo simulations of the separation of a binary gas mixture (CH4 + CO2) using hydrates.. 20:28026-28038. 2018
Native defects and impurity band behavior in half-Heusler thermoelectric NbFeSb.. 20:21960-21967. 2018
Resonance signatures in the body-frame valence photoionization of CF4.. 20:21075-21084. 2018
First-principles calculations of oxidation potentials of electrolytes in lithium-sulfur batteries and their variations with changes in environment.. 20:18811-18827. 2018
Revealing reaction mechanisms of nanoconfined Li2S: implications for lithium-sulfur batteries.. 20:11713-11721. 2018
Enhancement of the selectivity of MXenes (M2C, M = Ti, V, Nb, Mo) via oxygen-functionalization: promising materials for gas-sensing and -separation.. 20:6073-6082. 2018
Tailoring the gas separation efficiency of metal organic framework ZIF-8 through metal substitution: a computational study.. 20:4879-4892. 2018
Ethane diffusion in mixed linker zeolitic imidazolate framework-7-8 by pulsed field gradient NMR in combination with single crystal IR microscopy.. 20:23967-23975. 2018
Elucidating electrolyte decomposition under electron-rich environments at the lithium-metal anode.. 19:30861-30873. 2017
Fingerprints of inter- and intramolecular hydrogen bonding in saligenin-water clusters revealed by mid- and far-infrared spectroscopy.. 19:20343-20356. 2017
Is there any fundamental difference between ionic, covalent, and others types of bond? A canonical perspective on the question.. 19:15864-15869. 2017
ESR study of atomic hydrogen and tritium in solid T2 and T2:H2 matrices below 1 K.. 19:2834-2842. 2017
Tunneling chemical exchange reaction D + HD D2 + H in solid HD and D2 at temperatures below 1 K.. 18:29600-29606. 2016
Aliphatic-aromatic stacking interactions in cyclohexane-benzene are stronger than aromatic-aromatic interaction in the benzene dimer.. 18:25791-25795. 2016
Direct phase coexistence molecular dynamics study of the phase equilibria of the ternary methane-carbon dioxide-water hydrate system.. 18:23538-23548. 2016
Thermophysical properties of imidazolium tricyanomethanide ionic liquids: experiments and molecular simulation.. 18:23121-23138. 2016
High-valent iron (Fe(VI), Fe(V), and Fe(IV)) species in water: characterization and oxidative transformation of estrogenic hormones.. 18:18802-18810. 2016
Contrasting 1D tunnel-structured and 2D layered polymorphs of V2O5: relating crystal structure and bonding to band gaps and electronic structure.. 18:15798-15806. 2016
Spectroscopic observation of nitrogen anions N(-) in solid matrices.. 18:16013-16020. 2016
Molecular simulations of imidazolium-based tricyanomethanide ionic liquids using an optimized classical force field.. 18:6850-6860. 2016
Impact of inorganic buffering ions on the stability of Fe(vi) in aqueous solution: role of the carbonate ion.. 18:4415-4422. 2016
Challenges of modelling real nanoparticles: Ni@Pt electrocatalysts for the oxygen reduction reaction.. 17:28286-28297. 2015
A high-spin organic diradical as a spin filter.. 17:23378-23383. 2015
Direct evidence of Fe(V) and Fe(IV) intermediates during reduction of Fe(VI) to Fe(III): a nuclear forward scattering of synchrotron radiation approach.. 17:21787-21790. 2015
Charge density waves in individual nanoribbons of orthorhombic-TaS.. 17:18374-18379. 2015
NMR study of Ba8Cu5Si(x)Ge(41-x) clathrate semiconductors.. 17:16991-16996. 2015
Structure and dynamics of metallic and carburized catalytic Ni nanoparticles: effects on growth of single-walled carbon nanotubes.. 17:15056-15064. 2015
A general transformation to canonical form for potentials in pairwise interatomic interactions.. 17:14805-14810. 2015
Borazine: spin blocker or not?. 17:14223-14237. 2015
Adsorption of insoluble polysulfides Li2S(x) (x = 1, 2) on Li2S surfaces.. 17:9032-9039. 2015
Liquid phase exfoliation and crumpling of inorganic nanosheets.. 17:9383-9393. 2015
Tensile strain induced half-metallicity in graphene-like carbon nitride.. 17:6028-6035. 2015
Magnetic diffusion anomaly at the Nel temperature of pyrrhotite, Fe(1-x)S.. 17:11036-11041. 2015
Quantifying the origin of inter-adsorbate interactions on reactive surfaces for catalyst screening and design.. 17:22227-22234. 2015
Reduction mechanisms of additives on Si anodes of Li-ion batteries.. 16:17091-17098. 2014
Non-conformal decoration of semiconductor nanowire surfaces with boron nitride (BN) molecules for stability enhancement: degradation-resistant Zn3P2, ZnO and Mg2Si nanowires.. 16:16150-16157. 2014
DFT analysis of Li intercalation mechanisms in the Fe-phthalocyanine cathode of Li-ion batteries.. 16:743-752. 2014
Anisotropic lattice expansion of three-dimensional colloidal crystals and its impact on hypersonic phonon band gaps.. 16:8921-8926. 2014
Experimental and theoretical investigation of correlated fine structure branching ratios arising from state-selected predissociation of BrO (A23/2).. 16:607-615. 2014
Cost-effective CO2 capture based on in silico screening of zeolites and process optimization.. 15:17601-17618. 2013
Interactions of platinum clusters with a graphite substrate.. 15:11950-11959. 2013
Giant magnetoresistance in non-magnetic phosphoric acid doped polyaniline silicon nanocomposites with higher magnetic field sensing sensitivity.. 15:10866-10875. 2013
Oxidatively stable polyaniline:polyacid electrodes for electrochemical energy storage.. 15:9654-9662. 2013
Large-scale synthesis and in situ functionalization of Zn3P2 and Zn4Sb3 nanowire powders.. 15:6260-6267. 2013
Multiphase chemistry of atmospheric amines.. 15:5738-5752. 2013
Local surface structure effect on reactivity of molecules confined between metallic surfaces.. 15:1647-1654. 2013
Stereodynamics of multistate roaming.. 14:6733-6740. 2012
Molecular simulation and macroscopic modeling of the diffusion of hydrogen, carbon monoxide and water in heavy n-alkane mixtures.. 14:4133-4141. 2012
Molecular dynamics simulations of surface oxide-water interactions on Pt(111) and Pt/PtCo/Pt3Co(111).. 13:20461-20470. 2011
Predicting hydration Gibbs energies of alkyl-aromatics using molecular simulation: a comparison of current force fields and the development of a new parameter set for accurate solvation data.. 13:17384-17394. 2011
Using molecular simulation to predict solute solvation and partition coefficients in solvents of different polarity.. 13:9155-9164. 2011
Confinement effects on alloy reactivity.. 12:12466-12471. 2010
A four-dimensional compound-model morphed potential for the OC:HBr complex.. 12:7258-7265. 2010
Surface segregation and stability of core-shell alloy catalysts for oxygen reduction in acid medium.. 12:2209-2218. 2010
Rapid sample injection for hyperpolarized NMR spectroscopy.. 12:5766-5770. 2010
Effects of dicarboxylic acid coating on the optical properties of soot.. 11:7869-7875. 2009
Correlated fine structure branching ratios arising from state-selected predissociation of ClO (A 2Pi 3/2).. 11:4770-4776. 2009
Equation of state modeling of the phase equilibria of ionic liquid mixtures at low and high pressure.. 10:6160-6168. 2008
Mechanical properties of composite polymer microstructures fabricated by interference lithography.. 10:4093-4105. 2008
Biosensing with conically shaped nanopores and nanotubes.. 8:4976-4988. 2006
Imperfect surface order and functionalization in vertical carbon nanotube arrays probed by near edge X-ray absorption fine structure spectroscopy (NEXAFS).. 8:5038-5044. 2006
Vibrational state-dependent predissociation dynamics of ClO (A (2)Pi(3/2)): Insight from correlated fine structure branching ratios.. 8:2964-2971. 2006
Investigating the structure of boron nitride nanotubes by near-edge X-ray absorption fine structure (NEXAFS) spectroscopy.. 7:1103-1106. 2005
Analysis of the submillimetre Ar : HI Sigma bending transition as a test of a morphed potential. 6:5318-5323. 2004
Dissociation constants of the monoprotic ferrate(VI) ion in NaCl media. 3:2059-2062. 2001
Formula periodic table for acyclic hydrocarbon isomer classes: combinatorially averaged graph invariants. 1:5565-5572. 1999
Adiabatic and diabatic dynamics in the photodissociation of CH₂BrCl. 2:3785-3790.
Cyclization reactions in isoprene derived -hydroxy radicals:: implications for the atmospheric oxidation mechanism. 5:3638-3642.
Topo-combinatoric categorization of quasi-local graphitic defects 2002