Chemical Physics Letters

Chemical Physics Letters, Vol.691 Entire volume, number list

ISSN: 0009-2614 (Print)

In this Issue (77 articles)

1 - 7	Adsorption mechanism of H2O molecule on the Li4SiO4 (010) surface from first principles Kong XG, Yu Y, Ma SG, Gao T, Xiao CJ, Chen XJ
8 - 13	Application of discrete solvent reaction field model with self-consistent atomic charges and atomic polarizabilities to calculate the chi((1)) and chi((2)) of organic molecular crystals Lu SI
14 - 21	Study of structural, optical properties and electronic structure of PTCDI-C5 organic nanostructure Kurban M, Gunduz B
22 - 27	An accurate computational method for an order parameter with a Markov state model constructed using a manifold-learning technique Ito R, Yoshidome T
28 - 32	Photocatalytic reduction of CO2 by employing ZnO/Ag1-xCux/CdS and related heterostructures Lingampalli SR, Ayyub MM, Magesh G, Rao CNR
33 - 36	A LFER analysis of the singlet-triplet gap in a series of sixty-six carbenes Alkorta I, Elguero J
37 - 43	First-principles investigation on switching properties of spiropyran and merocyanine grafted graphyne nanotube device Bhuvaneswari R, Nagarajan V, Chandiramouli R
44 - 50	Reactions of iodate with iodine in concentrated sulfuric acid. Formation of I(+3) and I(+1) compounds Schmitz G, Noszticzius Z, Hollo G, Wittmann M, Furrow SD
51 - 55	Mid/near infrared spectroscopy of the H2Cl+ Ar cation complex compared to the predictions of anharmonic theory McDonald DC, Wagner JP, Duncan MA
56 - 60	A comparative study on the production yield of H atom in the thermal decomposition of i-C4H10 and n-C4H10: Examination of the contribution of the roaming radical channels Chen WY, Matsui H, Wang NS
61 - 67	Composite of Au-Pd nanoalloys/reduced graphene oxide toward catalytic selective organic transformation to fine chemicals Zhang YH, Gao F, Fu ML
68 - 72	Ce3+/Eu2+ doped SrSc2O4 phosphors: Synthesis, luminescence and energy transfer from Ce3+ to Eu2+ Zhao JT, Sun XY, Wang ZQ
73 - 81	Heterobimetallic acetylide bridged Cu(I)/Ru(II)-halide/pseudohalide hybrid complexes: Synthesis, structural characterization, luminescence and electrochemical studies Lolage S, Pawal S, Chavan S
82 - 86	A computational study on semiconducting Si-60, Si59Al and Si59P nanocages Srivastava AK, Pandey SK, Misra N
87 - 90	From bismuth oxide/hydroxide precursor clusters towards stable oxides: Proton transfer reactions and structural reorganization govern the stability of [Bi18O13(OH)(10)]-nitrate clusters Walther M, Zahn D
91 - 97	The charger transfer electronic coupling in diabatic perspective: A multi-state density functional theory study Guo XW, Qu ZX, Gao JL
98 - 102	Lattice dynamics and thermomechanical properties of zirconium(IV) chloride: Evidence for low-temperature negative thermal expansion Kim E, Weck PF, Borjas R, Poineau F
103 - 109	Binding of anti-apoptotic Bcl-2 with different BH3 peptides: A molecular dynamics study Zhang DW, Liu HH, Cui JL
110 - 113	Regime change and transitional regime behavior of C-60 molecular beams Qian DB, Zhang XJ, Zhang DC, Zhang SF, Yang J, Cheng R, Zhu XL, Ma X
114 - 121	Influence of intramolecular hydrogen bonding interaction on the molecular properties of N-p-tolyl-5-oxo pyrrolidine-3-carboxylic acid: A theoretical and experimental study Muthuraja P, Shanmugavadivu T, Beaula TJ, Jothy VB, Dhandapani M
122 - 125	Revealing the multi hydrogen bonding state within iron doped amorphous carbon Miyazato I, Takahashi K
126 - 130	Adsorption of the astatine species on a gold surface: A relativistic density functional theory study Demidov Y, Zaitsevskii A
131 - 134	Prediction of electrocatalytic activity of boron nanostructures Owens FJ
135 - 140	Effects of hydrophilicity/lipophilicity of nano-TiO2 on surface tension of TiO2-water nanofluids Zhang SH, Han XX, Tan Y, Liang KX
141 - 145	Surface properties of SiO2 with and without H2O2 treatment as gate dielectrics for pentacene thin-film transistor applications Hung CC, Lin YJ
146 - 154	Manganese porphyrin immobilized on magnetic MCM-41 nanoparticles as an efficient and reusable catalyst for alkene oxidations with sodium periodate Hajian R, Ehsanikhah A
155 - 162	Molecular mechanism of formation of the face-sharing double cages in structure-I methane hydrate Liu JX, Hou J, Liu HY, Liu MY, Xu JF, Chen G, Zhang J
163 - 168	Direction-dependent secondary bonds and their stepwise melting in a uracil-based molecular crystal studied by infrared spectroscopy and theoretical modeling Szekrenyes Z, Nagy PR, Tarczay G, Maggini L, Bonifazi D, Kamaras K
169 - 171	Absolute ion hydration enthalpies from absolute hardness and some VBT relationships Kaya S, de Farias RF
172 - 177	A catalyst-free achieving of N-doped carbon nanotubes: The healing of single-vacancy defects by NO molecule Esrafili MD, Saeidi N
178 - 180	Koopmans' theorem and its density-functional-theory analog assessed in evaluation of the red shift of vertical ionization potential upon complexation Gritsenko OV
181 - 189	Tuning the electronic and optical properties of XP(X = Al,Ga) monolayer semiconductors using biaxial strain effect: Modified Becke-Johnson calculations Akbari A, Naseri M, Jalilian J
190 - 195	Structural studies of Cu(II) complexes with coumarin acid derivatives obtained using direct and electrochemical synthesis Klepka MT, Drzewiecka-Antonik A, Wolska A, Rejmak P, Struga M
196 - 198	Relative Fisher information of hydrogen-like atoms Yamano T
199 - 205	Magnetic properties of cluster dendrimers of core/shell with mixed spins sigma=3/2 and S=2: A Monte Carlo study Masrour R, Jabar A, Benyoussef A, Hamedoun M
206 - 210	Rotational spectrum of the pentafluoroethane-argon van der Waals complex Zheng Y, Li XL, Feng G, Xia ZN, Gou Q
211 - 218	Synthesis and structural characterization of ZnO-and CuO-NPs supported mesoporous silica materials (hexagonal SBA-15 and lamellar-SiO2) El-Nahhal IM, Salem JK, Tabasi NS, Hempelmann R, Kodeh FS
219 - 223	Photoinduced charge-carrier modulation of inkjet-printed carbon nanotubes via poly(vinyl acetate) doping and dedoping for thermoelectric generators Horike S, Fukushima T, Saito T, Koshiba Y, Ishida K
224 - 230	The Effect of the Electron Tunneling on the Photoelectric Hot Electrons Generation in Metallic-Semiconductor Nanostructures Elsharif AM
231 - 237	Adsorption, intercalation and sensing of helium on yttrium functionalized open edge boron nitride: A first principle DFT and TDDFT study Taherpour A, Shahri Z, Rezaei O, Jamshidi M, Fellowes T
238 - 242	Activated carbon derived from harmful aquatic plant for high stable supercapacitors Li JF, Wu QS
243 - 249	Synthesis and evaluation of MoWCoS/G and MoWCuS/G as new transition metal dichalcogenide nanocatalysts for electrochemical hydrogen evolution reaction Askari MB, Beheshti-Marnani A, Banizi ZT, Seifi M, Zadeh MHR
250 - 257	A vacuum ultraviolet photoionization study on the thermal decomposition of ammonium perchlorate Gobi S, Zhao L, Xu B, Ablikim U, Ahmed M, Kaiser RI
258 - 261	Mobilities of Li+-attached butanol isomers in helium gas at 85.5 K Takahashi K, Moriya KM, Matoba S, Koizumi T, Tanuma H
262 - 270	Influence of insolubility of silver on the Hirshfeld surface analyses and magnetic behavior of La0.5Ca0.1Ag0.4MnO3 compound Felhi H, Smari M, Walha I, Dhahri E, Valente MA, Bessais L
271 - 275	Nanoparticle formation by laser ablation of perylene microcrystals in an aqueous solution of Triton X-100 Kimura K, Gibo M, Nerome C, Kura T, Ooshiro S, Tamaki Y
276 - 282	Characterization of mechanical unfolding intermediates of membrane proteins by coarse grained molecular dynamics simulation Yamada T, Mitaku S, Yamato T
283 - 290	Structural and electronic properties of M-MOF-74 (M = Mg, Co or Mn) de Oliveira A, de Lima GF, De Abreu HA
291 - 297	A comparative study of the structures and electronic properties of graphene fragments: A DFT and MP2 survey de Carvalho EFV, Lopez-Castillo A, Roberto-Neto O
298 - 306	Effect of clay in controlling the non-fluorescence H-dimeric states of a cationic dye Nile Blue Chloride (NBC) in hybrid Langmuir-Blodgett (LB) film Debnath C, Shil A, Hussain SA, Bhattacharjee D
307 - 313	Hydrogen abstraction from CH3NH2, (CH3)(2)NH, and (CH3)(3)N by H<(O)over dot>(2) radicals: A theoretical study Shi JC, Shang YL, Du SY, Luo SN
314 - 318	Preparation and performance of novel polyvinylpyrrolidone/polyethylene glycol phase change materials composite fibers by centrifugal spinning Zhang XG, Qiao JX, Zhao H, Huang ZH, Liu YG, Fang MH, Wu XW, Min X
319 - 324	The influence of the dispersion corrections on the performance of DFT method in modeling HNgY noble gas molecules and their complexes Cukras J, Sadlej J
325 - 329	A new bottom-up synthesis of MnBi particles with high magnetic performance Liu SF, Wang JP, Dong F
330 - 335	Thermodynamic properties of solid molecular hydrogen by path integral Monte Carlo simulations Brito BGA, Candido L, Rabelo JNT, Hai GQ
336 - 340	Theoretical study of charge-remote fragmentation along the reaction coordinate of 1,4-hydrogen elimination in the gas-phase: Energy barrier and mechanism Sugimura N, Igarashi Y, Aoyama R, Shibue T
341 - 346	Structural, electronic and photocatalytic properties of atomic defective BiI3 monolayers Huang Y, Hu ZY, Gong X, Shao XH
347 - 350	Nature of non-nuclear (3,-3) pi-attractor and pi-bonding: Theoretical analysis on pi-electron density Lv J, Yang LH, Sun Z, Meng LP, Li XY
351 - 354	Transient behavior of carbon nanotube thin film for adsorption of polar and non-polar molecules Tomita Y, Inoue S, Matsumura Y
355 - 359	Magnetocaloric properties of La0.67Sr0.33MnO3 tunable by particle size and dimensionality Baaziz H, Tozri A, Dhahri E, Hlil EK
360 - 365	Theoretical approach into potential possibility of efficient NO2 detection via B-40 and Li@B-40 fullerenes5 Maniei Z, Shakerzadeh E, Mahdavifar Z
366 - 372	Characteristics and supercapacitive performance of nanoporous bamboo leaf-like CuO Yang F, Zhang XF, Yang Y, Hao SJ, Cui LS
373 - 378	Dye-sensitized solar cells using ionic liquids as redox mediator Denizalti S, Ali AK, Ela C, Ekmekci M, Erten-Ela S
379 - 387	Time-resolved photoelectron spectroscopy of nitrobenzene and its aldehydes Schalk O, Townsend D, Wolf TJA, Holland DMP, Boguslavskiy AE, Szori M, Stolow A
388 - 393	Theoretical study on perylene derivatives as fluorescent sensors for amines Lathiotakis NN, Kerkines ISK, Theodorakopoulos G, Petsalakis ID
394 - 400	Anionic tetrel bonds: An ab initio study Esrafili MD, Asadollahi S, Mousavian P
401 - 407	Shannon entropy: A study of confined hydrogenic-like atoms Nascimento WS, Prudente FV
408 - 414	Visible active N-doped TiO2/reduced graphene oxide for the degradation of tetracycline hydrochloride Tang XD, Wang ZR, Wang Y
415 - 420	A possible reason behind the initial formation of pentagonal dodecahedron cavities in sI-methane hydrate nucleation: A DFT study Mondal S, Goswami T, Jana G, Misra A, Chattaraj PK
421 - 430	Accurate ab initio potential for HO2+: CBS extrapolated energies and direct-fit diatomic curves Xavier FGD, Martinez-Gonzalez M, Varandas AJC
431 - 436	Kinetics and mechanism of the reactions of chloromethyl radical with acetylene and decomposition of 1-chloroallyl and 2-chloromethyl vinyl radicals Knyazev VD
437 - 443	Combined distribution functions: A powerful tool to identify cation coordination geometries in liquid systems Sessa F, D'Angelo P, Migliorati V
444 - 448	CH3NH3I treatment temperature of 70 degrees C in low-pressure vapor-assisted deposition for mesoscopic perovskite solar cells Jin WB, Zou XP, Bai X, Yang Y, Chen D
449 - 455	Fisher information in confined hydrogen-like ions Mukherjee N, Majumdar S, Roy AK
456 - 461	Collisional relaxation of O-2(a(1) Delta, upsilon=1, 2, 3) by CO2 Torbin AP, Pershin AA, Mebel AM, Zagidullin MV, Heaven MC, Azyazov VN
462 - 472	Application of acoustic micro-resonators in quartz-enhanced photoacoustic spectroscopy for trace gas analysis Zheng HD, Dong L, Wu HP, Yin XK, Xiao LT, Jia ST, Curl RF, Tittel FK
473 - 473	EPR, optical absorption and superposition model studies of Cr3+ doped dipotassium stannic chloride monohydrate (vol 612, pg 245, 2014) Kripal R, Yadav AK