Structural Chemistry

“There is no such animal ( )“—Lessons of a discovery
pp. 745-748(4)
Author: Hargittai, Istvan

A theoretical investigation on the structures and stabilities of C₆₀X₁₈ and C₇₀X₁₀ (X = H, F, Cl, and Br)
pp. 749-755(7)
Authors: Gao, Li-Xia; Gan, Li-Hua; An, Jie; Pan, Fu-Sheng

Theoretical and crystallographic data investigations of noncovalent S···O interactions
pp. 757-763(7)
Authors: Junming, Lu; Yunxiang, Lu; Subin, Yang; Weiliang, Zhu

Rhenium(V) oxocomplexes incorporating 2-(2H-benzotriazol-2-yl)-4,6-di-tert-pentylphenolate ligand: X-ray studies, spectroscopic characterization and DFT calculations
pp. 765-774(10)
Authors: Machura, B.; Wolff, M.; Świtlicka, A.; Gryca, I.; Nawrot, I.; Kruszynski, R.

Computational studies on tetrazole derivatives as potential high energy materials
pp. 775-782(8)
Authors: Ghule, Vikas; Radhakrishnan, S.; Jadhav, Pandurang

Explorations of the nature of the coupling interactions between vitamin C and methylglyoxal: a DFT study
pp. 783-793(11)
Authors: Li, Ping; Zhai, Yazhou; Wang, Weihua; Ma, Zhiying; Bi, Siwei; Sun, Haitao

Investigating the influence of data splitting on the predictive ability of QSAR/QSPR models
pp. 795-804(10)
Authors: Puzyn, Tomasz; Mostrag-Szlichtyng, Aleksandra; Gajewicz, Agnieszka; Skrzyński, Michał; Worth, Andrew

DFT based insights into reactivity descriptors of encapsulated B₂₄N₂₄ nanocages
pp. 805-809(5)
Authors: Karachi, Nima; Boshra, Asadollah; Jadidi, Siamak

[C₅Li₅]Mg _n [C₅Li₅] (n = 2-8): novel sandwich complexes containing -Mg-Mg- chain
pp. 811-816(6)
Authors: Wang, Jian-Ming; Guo, Jin-Chang

Theoretical study on the atmospheric formation of sulfur trioxide as the primary agent for acid rain
pp. 817-822(6)
Authors: Vahedpour, Morteza; Goodarzi, Moein; Hajari, Nasim; Nazari, Fariba

Analyzing the efficiency of M _n -(C₂H₄) (M = Sc, Ti, Fe, Ni; n = 1, 2) complexes as effective hydrogen storage materials
pp. 823-837(15)
Authors: Chakraborty, Arindam; Giri, Santanab; Chattaraj, Pratim

A theoretical investigation on structures of tripodal thiourea derivatives and their anion recognition
pp. 839-847(9)
Authors: Rakrai, Wandee; Morakot, Nongnit; Keawwangchai, Somchai; Kaewtong, Chatthai; Wanno, Banchob; Ruangpornvisuti, Vithaya

Synthesis of 5-acetyl-4,6-dimethyl-1,2,3,4-tetrahydropyrimidine-2-thione and structural characterization of its polymorphs and complexes with 12-group metal iodides
pp. 849-855(7)
Authors: Shutalev, Anatoly; Savinkina, Elena; Albov, Dmitry; Zamilatskov, Ilia; Buravlev, Evgueny

Ab initio study on the mechanism of cycloaddition reaction between H₂Si=Si: and formaldehyde
pp. 857-864(8)
Authors: Lu, Xiuhui; Shi, Leyi; Lian, Zhenxia; Li, Yongqing

HNO(H₂O) _n (n = 1-4) clusters: a theoretical study
pp. 865-871(7)
Authors: Solimannejad, Mohammad; Nassirinia, Nassim; Amani, Saeid

Global versus local QSPR models for persistent organic pollutants: balancing between predictivity and economy
pp. 873-884(12)
Authors: Puzyn, Tomasz; Gajewicz, Agnieszka; Rybacka, Aleksandra; Haranczyk, Maciej

Solvated potential energy surfaces for MePC
pp. 885-891(7)
Authors: Soares, Cinthia; Silva, Clarissa

Coupled cluster study of structural properties of RgI and RgI⁻ (Rg = He, Ne, Ar) weakly bound molecules
pp. 893-900(8)
Authors: Pakhira, S.; Bera, N.; Das, A.

A theoretical study on the mechanism of a novel one-carbon unit transfer reaction
pp. 901-907(7)
Authors: Zhu, Haiyan; Zhang, Jing; Wen, Zhenyi; Liu, Yongning

Theoretical study of the neutral hydrolysis of methyl formate via a concerted and stepwise water-assisted mechanism using free-energy curves and molecular dynamics simulation
pp. 909-915(7)
Authors: Tolosa Arroyo, S.; Hidalgo García, A.; Moreno Alvero, M.; Sansón Martín, J.

The structures and stability of pentacoordinate germylenoid PhCH₂(NH₂)CH₃GeLiF
pp. 917-924(8)
Authors: Qi, Yuhua; Geng, Bing; Chen, Zhonghe

A 2D network silver coordination polymer with the multimodal ligand 2-pyrazyl methyl ketazine
pp. 925-929(5)
Authors: Sengul, Abdurrahman; Kurt, Ozgur; Buyukgungor, Orhan

Effect of electron donating substituents on supramolecular structure of salts having phenylphosphonic acid and pyrazoles
pp. 931-941(11)
Authors: Singh, Udai; Kashyap, Sujata; Butcher, Ray; Singh, Hari; Mishra, Bhupesh

Synthesis, crystal structure, supramolecular assembly, and thermal stability of two new lanthanide coordination polymers based on α-naphthoxyacetate
pp. 943-949(7)
Authors: Fan, Jun; Tan, Jing-Bo; Shi, Qing-Yuan; Zheng, Sheng-Run; Zhang, Wei-Guang

A new photoproduct of 5-methylcytosine and adenine: a theoretical study
pp. 951-955(5)
Authors: Meng, Fancui; Wang, Huanjie; Xu, Weiren

Stephen B. Libby and Karl A. van Bibber (eds.): Edward Teller centennial symposium: modern physics and the scientific legacy of Edward Teller: World Scientific, Singapore, 2010, xiv + 162 pp + 2 Discs
pp. 957-960(4)
Author: Hargittai, Balazs