Movement of Ng2 molecules confined in a C60 cage: An ab initio molecular dynamics study (English)
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In:
Chemical physics letters
;
610
; 351-356
;
2014
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ISSN:
- Article (Journal) / Print
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Title:Movement of Ng2 molecules confined in a C60 cage: An ab initio molecular dynamics study
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Contributors:
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Published in:Chemical physics letters ; 610 ; 351-356
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Publisher:
- New search for: North-Holland Publ. Co.
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Place of publication:Amsterdam
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Publication date:2014
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ISSN:
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Type of media:Article (Journal)
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Type of material:Print
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Language:English
- New search for: 35.10
- Further information on Basic classification
- New search for: 535/3610
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Table of contents – Volume 610
The tables of contents are generated automatically and are based on the data records of the individual contributions available in the index of the TIB portal. The display of the Tables of Contents may therefore be incomplete.
- 1
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Changes in hydrophobic and hydrophilic hydration properties caused by raising the pressure or by lowering the temperatureKinoshita, Masahiro / Oshima, Hiraku et al. | 2014
- 8
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Singlet oxygen O2(a 1Δg) formation via UV-excitation of isoprene-oxygen C5H8–O2 encounter complexes in gas phasePyryaeva, Alexandra P. / Goldort, Veniamin G. / Kochubei, Sergei A. / Baklanov, Alexey V. et al. | 2014
- 8
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Singlet oxygen O2(a^1Dg) formation via UV-excitation of isoprene-oxygen C5H8-O2 encounter complexes in gas phasePyryaeva, A. P. / Goldort, V. G. / Kochubei, S. A. / Baklanov, A. V. et al. | 2014
- 14
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Quantum Theory of Atoms in Molecules/Charge–Charge Flux–Dipole Flux interpretation of fundamental vibrational intensity enhancements on H-bond formation of water trimerSilva, Arnaldo F. / Richter, Wagner E. / Bruns, Roy E. et al. | 2014
- 19
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Performance of the M06 family of functionals in prediction of the charge transfer transition energies of the naphthalene–TCNE and pyrene–TCNE molecular complexesTiwary, Amit S. / Mukherjee, Asok K. et al. | 2014
- 23
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On the electronic structure and chemical bonding of titanium tetraauride: TiAu4 and TiAu4 −Erdogdu, Yusuf / Jian, Tian / Lopez, Gary V. / Li, Wei-Li / Wang, Lai-Sheng et al. | 2014
- 29
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The activation mechanism of Fe-based olefin metathesis catalystsPoater, Albert / Pump, Eva / Vummaleti, Sai Vikrama Chaitanya / Cavallo, Luigi et al. | 2014
- 33
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Low reactivity of methane on copper surface during graphene synthesis via CVD process: Ab initio molecular dynamics simulationShibuta, Yasushi / Arifin, Rizal / Shimamura, Kohei / Oguri, Tomoya / Shimojo, Fuyuki / Yamaguchi, Shu et al. | 2014
- 39
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Role of zinc oxide nanomorphology on Schottky diode propertiesMiddya, Somnath / Layek, Animesh / Dey, Arka / Datta, Joydeep / Das, Mrinmay / Banerjee, Chandan / Ray, Partha Pratim et al. | 2014
- 45
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In silico screening of metal organic framework for iodine capture and storageAssfour, Bassem / Assaad, Thaer / Odeh, Adnan et al. | 2014
- 50
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Theoretical study on a corrole-azafullerene dyad: Electronic structure, spectra and photoinduced electron transferPetsalakis, Ioannis D. / Theodorakopoulos, Giannoula et al. | 2014
- 56
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Molecular analogs of the hemihelix: A computational study of chain molecules containing left- and right-handed helicesPichierri, Fabio et al. | 2014
- 62
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The species- and site-specific acid–base properties of penicillamine and its homodisulfideMirzahosseini, Arash / Szilvay, András / Noszál, Béla et al. | 2014
- 70
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Heterogeneous reaction of particulate chlorpyrifos with NO3 radicals: Products, pathways, and kineticsLi, Nana / Zhang, Peng / Yang, Bo / Shu, Jinian / Wang, Youfeng / Sun, Wanqi et al. | 2014
- 76
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DFT study of CO oxidation over Au/TiO2(110): The extent of the reactive perimeter zoneKoga, Hiroaki / Tada, Kohei / Okumura, Mitsutaka et al. | 2014
- 82
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Microwave spectrum of perfluoropentanoic acidPejlovas, Aaron M. / Li, Kexin / Kukolich, Stephen G. / Lin, Wei et al. | 2014
- 86
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Effect of surface hydroxyl coverage on platinum nanoparticles in the oxygen reduction reaction: All-electron density functional theory analysisShin, Jungho / Choi, Jung-Hae / Bae, Youn-Sang / Lee, Seung-Cheol et al. | 2014
- 91
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A fast relaxation of electronically-excited inclusion complexes of a styryl dye with cucurbit[7]urilIvanov, Denis A. / Petrov, Nikolai Kh. / Ivanov, Anatoly A. / Alfimov, Michael V. / Vedernikov, Artem I. / Gromov, Sergey P. et al. | 2014
- 95
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Electronic structure of cyclodextrin decorated carbon nanotube filmsYang, Cheol-Soo / Jeong, Hae Kyung et al. | 2014
- 98
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Crystal growth and characterization of Mn2+ doped tripotassium citrateKripal, Ram / Singh, Manju et al. | 2014
- 103
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Glycine assisted hydrothermal synthesis of a-Fe2O3 nanoparticles and its size dependent propertiesBiju, C. S. / Raja, D. H. / Padiyan, D. P. et al. | 2014
- 103
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Glycine assisted hydrothermal synthesis of α-Fe2O3 nanoparticles and its size dependent propertiesBiju, C.S. / Raja, D. Henry / Padiyan, D. Pathinettam et al. | 2014
- 108
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Exploring photoinduced electron transfer and excited-state proton transfer reactions involving 9-aminoacridine hydrochloride hydrate and methyl viologen using laser flash photolysisMitra, Piyali / Chakraborty, Brotati / Basu, Samita et al. | 2014
- 115
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Microwave-assisted synthesis of spherical β-Ni(OH)2 superstructures for electrochemical capacitors with excellent cycling stabilityMondal, Anjon Kumar / Su, Dawei / Chen, Shuangqiang / Zhang, Jinqiang / Ung, Alison / Wang, Guoxiu et al. | 2014
- 115
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Microwave-assisted synthesis of spherical b-Ni(OH)2 superstructures for electrochemical capacitors with excellent cycling stabilityMondal, A. K. / Su, D. / Chen, S. / Zhang, J. / Ung, A. / Wang, G. et al. | 2014
- 121
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Infrared spectra of He–, Ne–, and Ar–C6D6George, J. / McKellar, A.R.W. / Moazzen-Ahmadi, N. et al. | 2014
- 125
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The excited state dynamics of protein-encapsulated Au nanoclustersShi, Jianying / Cooper, Jason K. / Lindley, Sarah / Williams, Owen / Kliger, David S. / Xu, Yaolin / Bao, Yuping / Zhang, Jin Zhong et al. | 2014
- 131
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Adsorption preference reversal phenomenon from multisite-occupancy theory for two-dimensional latticesMatoz-Fernandez, D.A. / Ramirez-Pastor, A.J. et al. | 2014
- 135
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A physics-based scoring function for protein structural decoys: Dynamic testing on targets of CASP-ROLLRuiz-Blanco, Yasser B. / Marrero-Ponce, Yovani / García, Yamila / Puris, Amilkar / Bello, Rafael / Green, James / Sotomayor-Torres, Clivia M. et al. | 2014
- 141
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Acidity constants and its dependence on solvent selection from first-principles calculations using cluster-continuum modelsPham, Hieu H. / Taylor, Christopher D. / Henson, Neil J. et al. | 2014
- 148
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Modeling of charge transfer processes to understand photophysical signatures: The case of Rhodamine 110Savarese, Marika / Raucci, Umberto / Netti, Paolo A. / Adamo, Carlo / Ciofini, Ilaria / Rega, Nadia et al. | 2014
- 153
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Switching the vibrational excitation of a polyatomic ion in multi-photon strong field ionizationLiu, Yuzhu / Gerber, Thomas / Radi, Peter / Sych, Yaroslav / Knopp, Gregor et al. | 2014
- 159
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Ions increase strength of hydrogen bond in waterUrbic, Tomaz et al. | 2014
- 163
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Additive models for the molecular polarizability and volumeBlair, Shamus A. / Thakkar, Ajit J. et al. | 2014
- 167
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Orbitals of the dipositroniumVarandas, A.J.C. / Brajczewska, M. / da Providência, J. / da Providência, J.P. et al. | 2014
- 173
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Equation-of-motion coupled cluster method for ionized states with partial inclusion of connected triples: Assessment of the accuracy in regular and explicitly-correlated approachesBokhan, Denis / Trubnikov, Dmitrii N. / Musiał, Monika / Bartlett, Rodney J. et al. | 2014
- 179
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Photoinduced coupled twisted intramolecular charge transfer and excited-state proton transfer via intermolecular hydrogen bonding: A DFT/TD-DFT studyWang, Dandan / Lü, Rui / Yuan, Minghu / Chen, Junsheng / Feng, Liqiang / Fu, Aiping / Tian, Fenghui / Varandas, António J.C. / Chu, Tianshu et al. | 2014
- 186
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Interactions of the Watson–Crick nucleic acid base pairs with carbon nanotubes and graphene: DFT and MP2 studyStepanian, S.G. / Karachevtsev, M.V. / Karachevtsev, V.A. / Adamowicz, L. et al. | 2014
- 192
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Mechanism for covalence bond benzene dimers formation: A DFT and MP2 investigationQin, Yu / Huo, Ruiping / Zhang, Xiang et al. | 2014
- 198
-
Structural evolution, tunable electronic and magnetic properties of bare and semi-hydrogenated two-dimensional cubic boron nitride nanosheetsLi, Jia / Li, Hongdong / Yin, Hong et al. | 2014
- 204
-
Fast preparation and high thermoelectric performance of the stable Bi0.5Sb1.5Te3 bulk materials for different synthesis pressuresGuo, Xin / Jia, Xiaopeng / Qin, Jieming / Sun, Hairui / Zhang, Yuewen / Sun, Bing / Liu, Binwu / Ma, Hongan et al. | 2014
- 209
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The inorganic analogues of carbo-benzeneJalife, Said / Audiffred, Martha / Islas, Rafael / Escalante, Sigfrido / Pan, Sudip / Chattaraj, Pratim K. / Merino, Gabriel et al. | 2014
- 213
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Direct QM/MM simulation of photoexcitation dynamics in bacteriorhodopsin and halorhodopsinPunwong, C. / Martínez, T.J. / Hannongbua, S. et al. | 2014
- 219
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Molecular dynamics of methanol cation (CH3OH+) in strong fields: Comparison of 800nm and 7μm laser fieldsThapa, Bishnu / Schlegel, H. Bernhard et al. | 2014
- 219
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Molecular dynamics of methanol cation (CH3OH^+) in strong fields: Comparison of 800nm and 7mm laser fieldsThapa, B. / Schlegel, H. B. et al. | 2014
- 223
-
Hydrogen-induced healing of cluster-damaged silicon surfacesLe, Ha-Linh Thi / Forero-Martinez, Nancy C. / Vach, Holger et al. | 2014
- 228
-
Enantiomer-selective ultraviolet photolysis of temperature-controlled protonated tryptophan on a chiral crown ether in the gas phaseFujihara, Akimasa / Sato, Takashi / Hayakawa, Shigeo et al. | 2014
- 234
-
Theoretical study of the structure, bonding and electronic behaviour of sandwich complexes [M3(C7H7)2X3]− (M=Ni, Pd, Pt; X=F, Cl)Zhou, Ke / Min, Suotian / Xue, Ganglin / Huang, Wendeng et al. | 2014
- 241
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Fabrication of the silver structure through two-photon excitation by femtosecond laserNakamura, Ryotaro / Kinashi, Kenji / Sakai, Wataru / Tsutsumi, Naoto et al. | 2014
- 246
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Internal rotation barrier of the XH3 YH3 (X, Y=C or Si) molecules. An energy decomposition analysis studyChang, Xin / Su, Peifeng / Wu, Wei et al. | 2014
- 251
-
Encapsulation of paramagnetic diatomic molecules B2, O2 and Ge2 inside C60Equbal, Asif / Srinivasan, Shwetha / Ramachandran, C.N. / Sathyamurthy, N. et al. | 2014
- 256
-
Ligand-free gold atom clusters adsorbed on graphene nano sheets generated by oxidative laser fragmentation in waterLau, Marcus / Haxhiaj, Ina / Wagener, Philipp / Intartaglia, Romuald / Brandi, Fernando / Nakamura, Junji / Barcikowski, Stephan et al. | 2014
- 261
-
Palladium-nanoparticle-coated carbon nanotube gas sensorHan, Maeum / Jung, Daewoong / Lee, Gil S. et al. | 2014
- 267
-
Viscous origin of ionic liquids at the molecular level: A quantum chemical insightGarcía, Gregorio / Atilhan, Mert / Aparicio, Santiago et al. | 2014
- 273
-
Analysis of hole transport in thin films and nanoparticle assemblies of poly(3-hexylthiophene)Han, Xu / Bag, Monojit / Gehan, Timothy S. / Venkataraman, Dhandapani / Maroudas, Dimitrios et al. | 2014
- 278
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Amorphous nanoshell formed through random growth and related plasmonic behaviorsWang, Yuwei / Shen, Hongming / He, Yingbo / Cheng, Yuqing / Perriat, Pascal / Martini, Matteo / Tillement, Olivier / Gong, Qihuang / Lu, Guowei et al. | 2014
- 284
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Pulsed laser fabricated few-layer MoS2 on silverLoh, Tamie A.J. / Chua, Daniel H.C. et al. | 2014
- 288
-
A simple state-average procedure determining optimal coordinates for anharmonic vibrational calculationsThomsen, Bo / Yagi, Kiyoshi / Christiansen, Ove et al. | 2014
- 298
-
A multi-functional molecular device based on oligo phenylenevinylene and grapheneLi, Xiaobo / Gao, Hao / Wan, Haiqing / Li, Hui-Li / Zhou, Guanghui et al. | 2014
- 303
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A fragment based step-by-step strategy for determining the most stable conformers of biomoleculesLi, Hongbao / Lin, Zijing / Luo, Yi et al. | 2014
- 310
-
Strong two-photon absorption properties and ultrafast pump-probe studies of novel porphyrin derivativesSwain, Debasis / Rana, Anup / Panda, Pradeepta K. / Venugopal Rao, S. et al. | 2014
- 316
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Visible-light induced hydrogen generation with ZnO/NiO/Cd1−xZnxS (x =0.0, 0.2) heterostructuresLingampalli, S.R. / Roy, Anand / Ikram, M. / Rao, C.N.R. et al. | 2014
- 321
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Proton affinity and molecular basicity of m- and p-substituted benzamides in gas phase and in solution: A theoretical studySafi, Zaki S. / Omar, Salama et al. | 2014
- 331
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A novel gold nanoparticle stabilization and its muon chemistryFarren-Dai, Marco / Awoonor-Williams, Ernest / MacNeil, Connor S. / Mahimwalla, Zahid / Ghandi, Khashayar et al. | 2014
- 335
-
Quasi-classical trajectory calculations of cross sections and rate constants for the Si+OH→SiO+H reactionRivero-Santamaría, A. / Dayou, F. / Rubayo-Soneira, J. / Monnerville, M. et al. | 2014
- 341
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Blue-green photoluminescence in BaZrO3−δ powdersDhahri, Kh. / Bejar, M. / Dhahri, E. / Soares, M.J. / Graça, M.F.P. / Sousa, M.A. / Valente, M.A. et al. | 2014
- 341
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Blue-green photoluminescence in BaZrO3-d powdersDhahri, K. / Bejar, M. / Dhahri, E. / Soares, M. J. / Graca, M. F. / Sousa, M. A. / Valente, M. A. et al. | 2014
- 345
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Stabilizing the zwitter-ionic form of amino acids in the gas phase: An ab initio study on the minimum number of solvents and ionsPathak, Arup Kumar et al. | 2014
- 351
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Movement of Ng2 molecules confined in a C60 cage: An ab initio molecular dynamics studyKhatua, Munmun / Pan, Sudip / Chattaraj, Pratim K. et al. | 2014
- 357
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A spectroscopic study of the optical properties of a nitrobenzoxadiazole derivative in solution: The role of specific interactionsQuarti, Claudio / Villafiorita-Monteoleone, Francesca / Botta, Chiara / Daita, Valentina / Perdicchia, Dario / Del Buttero, Paola / Del Zoppo, Mirella et al. | 2014
- 363
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Controlled formation of porous silver nanowiresRajesh, Desapogu / Sunandana, C.S. et al. | 2014
- 369
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Low temperature heat capacity of water clustersChen, Hongshan / Hansen, Klavs et al. | 2014
- 375
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Attraction between hydrated hydrophilic surfacesKanduč, Matej / Schneck, Emanuel / Netz, Roland R. et al. | 2014
- 381
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Adsorption of methanethiol on Au(111): Role of hydrogen bondsLustemberg, P.G. / Abufager, P.N. / Martiarena, M.L. / Busnengo, H.F. et al. | 2014
- 388
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Synthesis and characterization of an isoindigo-dithienocarbazole-isoindigo oligomer for organic solar cellsLyu, Fuzhen / Park, Hanok / Lee, Soo-Hyoung / Lee, Sang Hee / Lee, Youn-Sik et al. | 2014
- 394
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A large perturbation on electronic and photophysical properties of Ir(III) carbene complexes caused by the variation of N-substitution in N,N′-heteroaromatic ligandsLiu, Yuqi / Si, Yanling / Wang, Ying / Wu, Zhijian et al. | 2014
- 401
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Valence structures and magnetic interactions of 1-D mixed-metal complexes, [Ni1−xPdxX(chxn)2]X2 (0.0≤ x ≤1.0, chxn=(1R,2R)-diaminocyclohexane; X=Cl, Br) studied by 15N solid-state NMRKimura, Noriyoshi / Tanaka, Masahiko / Shimizu, Tadashi / Ikeda, Ryuichi et al. | 2014
- 405
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Modification of interactions among proteins with the lowering of solution pD toward the isoelectric point in presence of different valent ionsDas, Kaushik / Kundu, Sarathi / Mehan, S. / Aswal, V.K. et al. | 2014
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Contents| 2014