Chemical Physics Letters

Chemical Physics Letters, Vol.695 Entire volume, number list

ISSN: 0009-2614 (Print)

In this Issue (39 articles)

1 - 7	Density functional theoretical analysis with experimental, invitro bioactivity and molecular docking investigations on the pesticide Albendazole Divya P, Jothy VB
8 - 18	A DFT study on modification mechanism of (N, S) interstitial co-doped rutile TiO2 Chen H, Li XC, Wan RD, Kao-Walter S, Lei Y, Leng CY
19 - 23	Study of structural and magnetic properties of cobalt ferrite (CoFe2O4) nanostructures Senthil VP, Gajendiran J, Raj SG, Shanmugavel T, Kumar GR, Reddy CP
24 - 27	Electron tunneling in nanoscale electrodes for battery applications Yamada H, Narayanan R, Bandaru PR
28 - 33	Systematic variation of Fock exchange in hybrid functionals: Effect on the structural, electronic and energetic properties of VO2 Bredow T, Stahl B
34 - 43	Mechanical properties and strengthening mechanism of epoxy resin reinforced with nano-SiO2 particles and multi-walled carbon nanotubes Xiao CF, Tan YF, Yang XP, Xu T, Wang LL, Qi ZH
44 - 50	DFT study of cyanide oxidation on surface of Ge-embedded carbon nanotube Gao W, Abrishamifar SM, Rajaei GE, Razavi R, Najafi M
51 - 58	Dihedral angle control to improve the charge transport properties of conjugated polymers in organic field effect transistors Dharmapurikar SS, Chithiravel S, Mane MV, Deshmukh G, Krishnamoorthy K
59 - 62	Photo-physics study of a styrylquinoline as inhibitor of Pim-1 kinase: Solvent and concentration effects Lamhasni T, Barbache S, Lyazidi SA, Haddad M, Hnach M, Desmaele D
63 - 68	Global and local approaches to population analysis: Bonding patterns in superheavy element compounds Oleynichenko A, Zaitsevskii A, Romanov S, Skripnikov LV, Titov AV
69 - 78	Comparison of molecular mechanics-Poisson-Boltzmann surface area (MM-PBSA) and molecular mechanics-three-dimensional reference interaction site model (MM-3D-RISM) method to calculate the binding free energy of protein-ligand complexes: Effect of metal ion and advance statistical test Pandey P, Srivastava R, Bandyopadhyay P
79 - 86	Dynamic evolution of aluminum nanoparticle impacted by RDX slab Wang N, Cheng J, Li HB, Du F, Li CH, Hu JJ, Peng JH
87 - 93	Possible scenarios for SiS formation in the interstellar medium: Electronic structure calculations of the potential energy surfaces for the reactions of the SiH radical with atomic sulphur and S-2 Rosi M, Mancini L, Skouteris D, Ceccarelli C, Lago NF, Podio L, Codella C, Lefloch B, Balucani N
94 - 98	Determination of effective atomic number of composite materials using backscattered gamma photons - A novel method Hosamani MM, Badiger NM
99 - 106	A one-step in-situ assembly strategy to construct PEG@ MOG-100-Fe shape-stabilized composite phase change material with enhanced storage capacity for thermal energy storage Wang JY, Andriamitantsoa RS, Atinafu DG, Gao HY, Dong WJ, Wang G
107 - 111	Determination of molar enthalpy of sublimation in case of orotic acid as obtained from experimental and computational data Marochkin II, Altova EP, Chilingarov NS, Vilkova AL, Shishkov IF
112 - 118	Molecular dynamics simulation of wetting and evaporation characteristics for sessile nanofluid nanodroplets Qiang WL, Wang BH, Li Q, Wang W
119 - 124	Potential energy surfaces of the low-lying electronic states of the Li plus LiCs system Jasik P, Kilich T, Kozicki J, Sienkiewicz JE
125 - 130	Sb doping of VLS synthesized SnO2 nanowires probed by Raman and XPS spectroscopy Costa IM, Colmenares YN, Pizani PS, Leite ER, Chiquito AJ
131 - 137	NO reduction by CO molecule over Si-doped boron nitride nanosheet: A dispersion-corrected DFT study Esrafili MD
138 - 148	Tuning electronic properties in graphene quantum dots by chemical functionalization: Density functional theory calculations Abdelsalam H, Elhaes H, Ibrahim MA
149 - 152	Thermodynamical transcription of density functional theory with minimum Fisher information Nagy A
153 - 157	Cu-modified carbon spheres/reduced graphene oxide as a high sensitivity of gas sensor for NO2 detection at room temperature Su ZB, Tan L, Yang RQ, Zhang Y, Tao J, Zhang N, Wen FS
158 - 161	Conformational control of cofactors in nature: The effect of methoxy group orientation on the electronic structure of ubisemiquinone De Almeida WB, O'Malley PJ
162 - 169	Adsorption behavior of NH3 and NO2 molecules on stanene and stanane nanosheets - A density functional theory study Nagarajan V, Chandiramouli R
170 - 175	Study of structural morphologies of thermoresponsive diblock AB and triblock BAB copolymers (A = poly(N- isopropylacrylamide), B = polystyrene) Rodriguez-Hidalgo MD, Soto-Figueroa C, Vicente L
176 - 182	Vibronic singlet and triplet steady-state interplay emissions in phenazine-based 1,2,3-triazole films Costa BBA, Souza PDC, Gontijo RN, Jardim GAM, Moreira RL, da Silva EN, Cury LA
183 - 189	A facile one-pot solvothermal method for synthesis of magnetically recoverable Pd-Fe3O4 hybrid nanocatalysts for the Mizoroki-Heck reaction Zhen FC, Ran MF, Chu W, Jiang CF, Sun WJ
190 - 193	Trivial constraints on orbital-free kinetic energy density functionals Luo K, Trickey SB
194 - 199	Calculating free energy profiles using entropy as a reaction coordinate: Application to water nucleation Desgranges C, Delhommelle J
200 - 204	Density functional theory study of inter-layer coupling in bulk tin selenide Song HY, Lu JT
205 - 210	Reduction of nitrogen oxides (NOx) by superalkalis Srivastava AK
211 - 215	Theoretical investigation of calcium- decorated beta 12 boron sheet for hydrogen storage Tang X, Gu YT, Kou LZ
216 - 221	First principles density functional theory study of Pb doped alpha-MnO2 catalytic materials Song ZL, Yan ZG, Yang XJ, Bai H, Duan YH, Yang B, Leng L
222 - 227	Formation of reactive oxygen by N2O decomposition over binuclear cationic sites of Fe-ferrierite zeolite: Periodic DFT plus U study Avdeev VI, Bedilo AF
228 - 234	Silicene catalyzed reduction of nitrobenzene to aniline: A mechanistic study Morrissey C, He HY
235 - 239	Electrodynamical forbiddance of a strong quadrupole light- molecule interaction in fullerene C-60 and its withdrawal in fullerene C-70 Chelibanov VP, Polubotko AM
240 - 244	A spin exchange model for singlet fission Yago T, Wakasa M
245 - 248	Cyclic water-trimer encapsulation into D-2(22)-C-84 fullerene Slanina Z, Uhlik F, Nagase S, Akasaka T, Lu X, Adamowicz L