NBO 2012 (Jan-Dec) – 1287 references

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Physical Chemistry Chemical Physics, (14): 14769-14774 2012. Li, F. M.; Yang, H. Q.; Ju, T. Y.; Li, X. Y.; Hu, C. W. Activation of C-H and C-C bonds of ethane by gas-phase Pt atom: Potential energy surface and

reaction mechanism Computational and Theoretical Chemistry, (994): 112-120 2012. Li, F. M.; Yang, H. Q.; Ju, T. Y.; Li, X. Y.; Hu, C. W. Activation of Propane C-H and C-C Bonds by Gas-Phase Pt Atom: A Theoretical Study International Journal of Molecular Sciences, (13): 9278-9297 2012. Li, H.; Chernyak, V. Y.; Tretiak, S. Natural Atomic Orbital Representation for Optical Spectra Calculations in the Exciton Scattering

Approach Journal of Physical Chemistry Letters, (3): 3734-3739 2012. Li, H. X.; Wang, X. F.; Li, Z. F.; Zheng, R. H.; Zhu, Y. C. Theoretical study of the charge carrier mobilities of the molecular materials tetrathiafulvalene

(TTF) and 2,5-bis(1,3-dithiolan-2-ylidene)-1,3,4,6-tetrathiapentalene (BDH-TTP) Science China-Chemistry, (55): 2176-2185 2012. Li, H. Y.; Lu, Y. X.; Zhu, X.; Peng, C. J.; Hu, J.; Liu, H. L.; Hu, Y. CO2 capture through halogen bonding: A theoretical perspective Science China-Chemistry, (55): 1566-1572 2012. Li, J. L.; Yang, X. Q.; Chen, K. X.; Zheng, Y. L.; Peng, C. J.; Liu, H. L. Sifting Ionic Liquids as Additives for Separation of Acetonitrile and Water Azeotropic Mixture

Using the COSMO-RS Method Industrial & Engineering Chemistry Research, (51): 9376-9385 2012. Li, P. Structures, stabilities, and IR and C-13-NMR spectra of dihedral fullerenes: A density functional

theory study Science China-Chemistry, (55): 1856-1871 2012. Li, Q.; Chen, X. Y.; Qiu, Y. X.; Wang, S. G. Investigation of Spin-Flip Reactions of Zr + CH3CN by Relativistic Density Functional Theory Journal of Physical Chemistry A, (116): 5019-5025 2012. Li, Q.; Han, C. B.; Horton, S. R.; Fuentes-Cabrera, M.; Sumpter, B. G.; Lu, W. C.; Bernholc, J.; Maksymovych, P.; Pan, M. H. Supramolecular Self-Assembly of pi-Conjugated Hydrocarbons via 2D Cooperative CH/pi

Interaction Acs Nano, (6): 566-572 2012. Li, Q.; Qiu, Y. X.; Chen, X. Y.; Schwarz, W. H. E.; Wang, S. G. Investigation of spin-flip reactions of Nb + CH3CN by relativistic density functional theory Physical Chemistry Chemical Physics, (14): 6833-6841 2012.

Li, Q. Z.; Li, H.; Gong, J. H.; Li, W. Z.; Cheng, J. B. Competitive interaction between halogen and hydrogen bonds in NH2Br-HOX (X = F, Cl, and Br)

complex International Journal of Quantum Chemistry, (112): 2429-2434 2012. Li, Q. Z.; Li, R.; Guo, P.; Li, H.; Li, W. Z.; Cheng, J. B. Competition of chalcogen bond, halogen bond, and hydrogen bond in SCS-HOX and SeCSe-HOX

(X = Cl and Br) complexes Computational and Theoretical Chemistry, (980): 56-61 2012. Li, Q. Z.; Li, R.; Jiang, S. N.; Li, W. Z.; Cheng, J. B. The structure, properties, and nature of C-Br center dot center dot center dot F halogen bond

involving HArF: Substitution, hybridization, and nonadditivity Journal of Fluorine Chemistry, (135): 207-212 2012. Li, Q. Z.; Li, R.; Liu, X. F.; Li, W. Z.; Cheng, J. B. Concerted Interaction between Pnicogen and Halogen Bonds in XCl-FH2P-NH3 (X=F, OH, CN, NC,

and FCC) Chemphyschem, (13): 1205-1212 2012. Li, Q. Z.; Li, R.; Liu, X. F.; Li, W. Z.; Cheng, J. B. Pnicogen-Hydride Interaction between FH2X (X = P and As) and HM (M = ZnH, BeH, MgH, Li, and

Na) Journal of Physical Chemistry A, (116): 2547-2553 2012. Li, Q. Z.; Li, R.; Yi, S. C.; Li, W. Z.; Cheng, J. B. The single-electron hydrogen, lithium, and halogen bonds with HBe, H2B, and H3C radicals as the

electron donor: an ab initio study Structural Chemistry, (23): 411-416 2012. Li, Q. Z.; Li, R.; Zhou, Z. J.; Li, W. Z.; Cheng, J. B. S center dot center dot center dot X halogen bonds and H center dot center dot center dot X

hydrogen bonds in H(2)CS-XY (XY = FF, ClF, ClCl, BrF, BrCl, and BrBr) complexes: Cooperativity and solvent effect

Journal of Chemical Physics, (136) 2012. Li, Q. Z.; Liu, X. F.; Li, R.; Cheng, J. B.; Li, W. Z. Competition between dihydrogen bond and beryllium bond in complexes between HBeH and

HArF: A huge blue shift of distant H-Ar stretch Spectrochimica Acta Part a-Molecular and Biomolecular Spectroscopy, (90): 135-140 2012. Li, Q. Z.; Ma, S. M.; Liu, X. F.; Li, W. Z.; Cheng, J. B. Cooperative and substitution effects in enhancing strengths of halogen bonds in FCl center dot

center dot center dot CNX complexes Journal of Chemical Physics, (137) 2012. Li, Q. Z.; Qi, H.; Li, R.; Liu, X. F.; Li, W. Z.; Cheng, J. B.

Prediction and characterization of a chalcogen-hydride interaction with metal hybrids as an electron donor in F2CS-HM and F2CSe-HM (M = Li, Na, BeH, MgH, MgCH3) complexes

Physical Chemistry Chemical Physics, (14): 3025-3030 2012. Li, Q. Z.; Sun, H. R.; Li, R.; Li, W. Z.; Cheng, J. B. Mediated effect of substitutes on the strength of both types of hydrogen bonds formed between

HNgF (Ng = He, Ar, Kr) and HCCX (X = H, F, Cl, Br, I, At, and CH3) Computational and Theoretical Chemistry, (992): 150-155 2012. Li, Q. Z.; Xu, W. R.; Li, R.; Liu, X. F.; Li, W. Z.; Cheng, J. B. Structures, properties and nature of DMSO-XY (XY = ClF and BrF) complexes: Redshift and

blueshift of S=O stretch Spectrochimica Acta Part a-Molecular and Biomolecular Spectroscopy, (97): 600-605 2012. Li, W. Q.; Tian, W. Q.; Sun, X. D. Understanding of nonlinear optical properties of CS2 from a microscopic viewpoint Journal of Chemical Physics, (137) 2012. Li, W. Z.; Wang, J. L. Interactions between lignin and urea researched by molecular simulation Molecular Simulation, (38): 1048-1054 2012. Li, X.; Sun, S. L.; Ma, N. N.; Qiu, Y. Q.; Fu, Q. Quantum chemical studies on tuning the second-order nonlinear optical molecular switching of

triarylborane derivatives Chinese Science Bulletin, (57): 1772-1780 2012. Li, X. H.; Zhang, R. Z.; Zhang, X. Z. Molecular structure, NBO analysis and vibrational spectra of 2-hydroxy-3-methoxy-N-(2-chloro-

benzyl)-benzaldehyde-imine by ab-initio and density functional theory Indian Journal of Pure & Applied Physics, (50): 697-705 2012. Li, X. Y. Interaction between coinage metal cations M(II) and Xe: CCSD(T) study of MXen2+(M = Cu, Ag,

and Au, n=1-6) Journal of Chemical Physics, (137) 2012. Li, X. Y.; Cao, X.; Wang, Y. S. Structure, Electronic Properties and Interaction of MRnn (+)(n=1-3, M = Cu, Ag and Au) Clusters:

Ab Initio Calculations Journal of Cluster Science, (23): 995-1002 2012. Li, X. Y.; Cheng, X. Y.; Cao, X. Quantum chemical topology investigation on structure, electronic properties and interaction of

CuNg(n)(+) (n=1-3, Ng = He, Ne) Structural Chemistry, (23): 1831-1836 2012. Li, X. Y.; Sun, J.; Meng, L. P.; Zeng, Y. L.; Zheng, S. J.

Comparative study on the Al-Al multiple bond in Na-2 Arx ' AlAlArx ' and H-2 Arx ' AlAlArx ' (Arx ' = C6H3-2, 6-(C6H5)(2))

Theoretical Chemistry Accounts, (131) 2012. Li, X. Y.; Sun, J.; Sun, Z.; Zeng, Y. L.; Zheng, S. J.; Meng, L. P. Electron Structure of Arx ' ZnZnArx ' (Arx ' = C6H3-2, 6-(C6H5)(2)) Determined from ELF and NBO

Data: Effects of Hydrogen/Sodium Atoms on Zn-Zn Interactions Organometallics, (31): 6582-6588 2012. Li, X. Y.; Wang, Y.; Zheng, S. J.; Meng, L. P. Substituent effects on the intramolecular hydrogen bond in 1-hydroxyanthraquinone: AIM and

NBO analyses Structural Chemistry, (23): 1233-1240 2012. Li, X. Y.; Zeng, Y. L.; Zhang, X. Y.; Zheng, S. J.; Meng, L. P. Computational studies of sigma-type weak interactions between NCO/NCS radicals and XY(X = H,

Cl; Y = F, Cl, and Br) Science China-Chemistry, (55): 1395-1404 2012. Li, Y.; Xiao, J.; Shubina, T. E.; Chen, M.; Shi, Z. L.; Schmid, M.; Steinruck, H. P.; Gottfried, J. M.; Lin, N. Coordination and Metalation Bifunctionality of Cu with 5,10,15,20-Tetra(4-pyridyl)porphyrin:

Toward a Mixed-Valence Two-Dimensional Coordination Network Journal of the American Chemical Society, (134): 6401-6408 2012. Li, Y.; Zhang, G. Q.; Chen, D. Z. Theoretical investigation of hydrogen bonding between water and platinum(II): an atom in

molecule (AIM) study Molecular Physics, (110): 179-184 2012. Li, Z.; Jiang, Y. Y.; Yeagley, A. A.; Bour, J. P.; Liu, L.; Chruma, J. J.; Fu, Y. Mechanism of the Pd-catalyzed Decarboxylative Allylation of alpha-Imino Esters:

Decarboxylation via Free Carboxylate Ion Chemistry-a European Journal, (18): 14527-14538 2012. Li, Z. S.; Couzijn, E. P. A.; Zhang, X. Y. Intrinsic Properties of alpha-Cyclodextrin Complexes with Benzoate Derivatives in the Gas Phase:

An Experimental and Theoretical Study Journal of Physical Chemistry B, (116): 943-950 2012. Liang, J. X.; Geng, Z. Y.; Wang, Y. C. Density functional study of SN2 substitution reactions for CH3Cl+CX1X2 center dot- (X1X2=HH,

HF, HCl, HBr, HI, FF, ClCl, BrBr, and II) Journal of Computational Chemistry, (33): 595-606 2012. Liang, J. X.; Wang, Y. B.; Geng, Z. Y. Exploring the H-abstraction reactions of CHCl center dot-/CCl (2) (center dot-) with CX3H (X = F,

Cl, Br and I) using the density functional theory method Science China-Chemistry, (55): 1384-1394 2012.

Liang, J. X.; Wang, Y. B.; Zhang, Q.; Geng, Z. Y.; Li, G. H. Theoretical investigation of the conventional (CXX2.-)-X-1(X-1, X-2 = H, F, Cl, Br, and I)

compounds Computational and Theoretical Chemistry, (997): 1-6 2012. Liang, T.; Douberly, G. E. On the Al plus HCN reaction in helium nanodroplets Chemical Physics Letters, (551): 54-59 2012. Liang, X.; Sun, T.; Wang, Y. B. Symmetry-adapted Perturbation Theory Study on the Nature of Benzene-halogen(X-2, X=F, Cl, Br,

I) Chemical Journal of Chinese Universities-Chinese, (33): 541-547 2012. Liao, C. N.; Li, B.; Wang, J. Y.; Wang, Y. P. Mechanism of Silver(I)-Catalyzed Enantioselective Synthesis of Axially Chiral Allenes Based on

Propargylamines Chinese Journal of Chemistry, (30): 951-958 2012. Lichtenberg, C.; Engel, J.; Spaniol, T. P.; Englert, U.; Raabe, G.; Okuda, J. Bis(allyl)zinc Revisited: Sigma versus Pi Bonding of Allyl Coordination Journal of the American Chemical Society, (134): 9805-9811 2012. Lin, T. P.; Ke, I. S.; Gabbai, F. P. s-Accepting Properties of a Chlorobismuthine Ligand Angewandte Chemie-International Edition, (51): 4985-4988 2012. Lin, T. P.; Nelson, R. C.; Wu, T. P.; Miller, J. T.; Gabbai, F. P. Lewis acid enhancement by juxtaposition with an onium ion: the case of a mercury stibonium

complex Chemical Science, (3): 1128-1136 2012. Linder, M.; Brinck, T. Stepwise Diels-Alder: More than Just an Oddity? A Computational Mechanistic Study Journal of Organic Chemistry, (77): 6563-6573 2012. Lippert, K. M.; Hof, K.; Gerbig, D.; Ley, D.; Hausmann, H.; Guenther, S.; Schreiner, P. R. Hydrogen-Bonding Thiourea Organocatalysts: The Privileged 3,5-Bis(trifluoromethyl)phenyl

Group European Journal of Organic Chemistry: 5919-5927 2012. Li-Tao, F.; Ying, L.; Di, W.; Zhi-Ru, L.; Chia-Chung, S. Structures and Nonlinear Optical Properties of the Alkalides M(+)aza222M '(-) (M, M '=Li, Na, K) Acta Physico-Chimica Sinica, (28): 555-560 2012. Liu, B.; Dorcet, V.; Maron, L.; Carpentier, J. F.; Sarazin, Y.

beta-Diketiminato-Alkaline Earth Cationic Complexes: Synthesis, Structures, Lactide Polymerization and Unusual Oxidative Reactivity of the Ancillary Ligand

European Journal of Inorganic Chemistry: 3023-3031 2012. Liu, B. W.; Gao, M.; Dang, L.; Zhao, H. T.; Marder, T. B.; Lin, Z. Y. DFT Studies on the Mechanisms of the Platinum-Catalyzed Diboration of Acyclic alpha,beta-

Unsaturated Carbonyl Compounds Organometallics, (31): 3410-3425 2012. Liu, B. Y.; Shen, W.; Xie, X. H.; Deng, L. D.; Li, M. Theoretical analysis on geometries and electronic structures of antiaromatic pentalene and its N-

substituted derivatives: monomer, oligomers and polymer Journal of Physical Organic Chemistry, (25): 278-286 2012. Liu, C. X.; Ouyang, Y. Z.; Jia, B.; Zhu, Z. Q.; Shi, J. B.; Chen, H. W. Lead-enhanced gas-phase stability of multiply charged EDTA anions: a combined experimental

and theoretical study Journal of Mass Spectrometry, (47): 769-777 2012. Liu, D. J.; Wang, C. S. Effect of Substituents on Hydrogen Bond Strength in Hydrogen-Bonded N-methylacetamide and

Uracil Complexes Acta Physico-Chimica Sinica, (28): 2809-2816 2012. Liu, F. L.; Jiang, Y. F.; Mi, L. DFT Study on the Heterofullerene C48O12 with Rare T-h Symmetry Chinese Journal of Structural Chemistry, (31): 1627-1633 2012. Liu, F. L.; Liu, Y.; Zhang, L.; Wu, Y. M. A Dodecahedrane-like Molecule C12H12B8 with Uncommon T-h Symmetry Chinese Journal of Structural Chemistry, (31): 677-682 2012. Liu, G. Q.; Zhang, Y. L.; Bai, X.; He, F.; Zhang, X. X.; Wang, Z. X.; Zhang, W. X. Theoretical investigation of the noble gas molecular anions XAuNgX(-) and HAuNgX(-) (X = F, Cl,

Br; Ng = Xe, Kr, Ar) Structural Chemistry, (23): 1693-1710 2012. Liu, H.; Du, H. C.; Wang, G. X.; Liu, Y.; Gong, X. D. Molecular design of new nitramine explosives: 1,3,5,7-tetranitro-8-(nitromethyl)-4-imidazolino

4,5-b 4-imidazolino- 4, 5-e pyridine and its N-oxide Journal of Molecular Modeling, (18): 1325-1331 2012. Liu, H. T.; Wang, Y. L.; Xiong, X. G.; Dau, P. D.; Piazza, Z. A.; Huang, D. L.; Xu, C. Q.; Li, J.; Wang, L. S. The electronic structure and chemical bonding in gold dihydride: AuH2- and AuH2 Chemical Science, (3): 3286-3295 2012. Liu, J. H.; Ma, J.; Zhang, H.; Wang, H. J.

The effect of zinc ion on the absorption and emission spectra of glutathione derivative: Predication by ab initio and DFT methods

Spectrochimica Acta Part a-Molecular and Biomolecular Spectroscopy, (91): 307-313 2012. Liu, J. L.; Zhang, C. C.; Xu, D. G. QM/MM study of catalytic mechanism of Xylanase Cex from Cellulomonas fimi Journal of Molecular Graphics and Modelling, (37): 67-76 2012. Liu, S. L.; Geng, Z. Y.; Wang, Y. C.; Yan, Y. F. Density functional studies of thermal activation of methane by gas-phase Pt(H)(OH) (+) Computational and Theoretical Chemistry, (980): 32-36 2012. Liu, S. L.; Geng, Z. Y.; Wang, Y. C.; Yan, Y. F. Methane Activation by MH+ (M = Os, Ir, and Pt) and Comparisons to the Congeners of MH+ (M =

Fe, Co, Ni and Ru, Rh, Pd) Journal of Physical Chemistry A, (116): 4560-4568 2012. Liu, S. S.; Bian, L. J.; Luan, F.; Sun, M. T.; Liu, X. X. Theoretical study on polyaniline gas sensors: Examinations of response mechanism for alcohol Synthetic Metals, (162): 862-867 2012. Liu, X. H.; Zhou, P.; Shang, Z. C. A systematical comparison of DFT methods in reproducing the interaction energies of halide

series with protein moieties Journal of Molecular Modeling, (18): 2079-2098 2012. Liu, Y.; Su, K. H.; Zeng, Q. F.; Cheng, L. F.; Zhang, L. T. Reactivity of H2O and the Si-terminated surface of silicon carbide studied with ONIOM method Theoretical Chemistry Accounts, (131) 2012. Liu, Y.; Wang, L. J.; Wang, G. X.; Du, H. C.; Gong, X. D. Theoretical studies on 2-diazo-4,6-dinitrophenol derivatives aimed at finding superior propellants Journal of Molecular Modeling, (18): 1561-1572 2012. Liu, Z. L.; Xie, H.; Qin, Z. B.; Cong, R.; Wu, X.; Tang, Z. C.; Lu, X.; He, J. Vibrationally resolved photoelectron imaging of platinum carbonyl anion Pt(CO)(n)(-) (n=1-3):

Experiment and theory Journal of Chemical Physics, (137) 2012. Lizarraga, E.; Romano, E.; Rudyk, R. A.; Catalan, C. A. N.; Brandan, S. A. Structural study, coordinated normal analysis and vibrational spectra of 4-hydroxy-3-(3-methyl-

2-butenyl)acetophenone Spectrochimica Acta Part a-Molecular and Biomolecular Spectroscopy, (97): 202-208 2012. Lobayan, R. M.; Bentz, E. N.; Jubert, A. H.; Pomilio, A. B. Structural and electronic properties of Z isomers of (4 alpha -> 6 '',2 alpha -> O -> 1 '')-

phenylflavans substituted with R=H, OH and OCH3 calculated in aqueous solution with PCM solvation model

Journal of Molecular Modeling, (18): 1667-1676 2012. Lobayan, R. M.; Schmit, M. C. P.; Jubert, A. H.; Vitale, A. Conformational and stereoelectronic investigation of tryptamine. An AIM/NBO study Journal of Molecular Modeling, (18): 2577-2588 2012. Lopez-Bezanilla, A.; Huang, J. S.; Terrones, H.; Sumpter, B. G. Structure and Electronic Properties of Edge-Functionalized Armchair Boron Nitride Nanoribbons Journal of Physical Chemistry C, (116): 15675-15681 2012. Lovitt, C. F.; Frenking, G.; Girolami, G. S. Donor-Acceptor Properties of Bidentate Phosphines. DFT Study of Nickel Carbonyls and

Molecular Dihydrogen Complexes Organometallics, (31): 4122-4132 2012. Lu, B. Q.; Zhang, J. M.; Li, J.; Yao, J. H.; Wang, M. J.; Zou, Y. H.; Zhu, S. Z. Synthesis, electrochemistry, and photophysical properties of pyrazolino 60 fullerene-1,8-

naphthalimide fluorescent derivatives Tetrahedron, (68): 8924-8930 2012. Lu, K.; Zhou, J.; Zhou, L.; Chen, X. S.; Chan, S. H.; Sun, Q. Pre-combustion CO2 capture by transition metal ions embedded in phthalocyanine sheets Journal of Chemical Physics, (136) 2012. Lu, R. Q.; Lin, J.; Qu, Z. Q. Theoretical study on interactions between ionic liquids and organosulfur compounds Computational and Theoretical Chemistry, (1002): 49-58 2012. Lu, R. Q.; Qu, Z. Q.; Yu, H.; Wang, F.; Wang, S. T. Comparative study on interactions between ionic liquids and pyridine/hexane Chemical Physics Letters, (532): 13-18 2012. Lu, R. Q.; Qu, Z. Q.; Yu, H.; Wang, F.; Wang, S. T. The electronic and topological properties of interactions between 1-butyl-3-methylimidazolium

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sulfonyl)imide and 1-(3,4-dibromobutyl)-3-methylimidazolium dis(trifluoromethane sulfonyl) imide ionic liquids

Computational and Theoretical Chemistry, (988): 86-91 2012. Lu, T.; Chen, F. W. ATOMIC DIPOLE MOMENT CORRECTED HIRSHFELD POPULATION METHOD Journal of Theoretical & Computational Chemistry, (11): 163-183 2012. Lu, T.; Chen, F. W.

Comparison of Computational Methods for Atomic Charges Acta Physico-Chimica Sinica, (28): 1-18 2012. Lu, T. X.; Zhu, R. X.; An, Y.; Wheeler, S. E. Origin of Enantioselectivity in the Propargylation of Aromatic Aldehydes Catalyzed by Helical N-

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States of 4d Transition Metal Atoms? Journal of Chemical Theory and Computation, (8): 4112-4126 2012. Lutz, O. M. D.; Hofer, T. S.; Randolf, B. R.; Weiss, A. K. H.; Rode, B. M. A QMCF-MD Investigation of the Structure and Dynamics of Ce4+ in Aqueous Solution Inorganic Chemistry, (51): 6746-6752 2012. Lyhs, B.; Blaser, D.; Wolper, C.; Haack, R.; Jansen, G.; Schulz, S. Structural Characterization of Amidinatobismuth(III) Diazides European Journal of Inorganic Chemistry: 4350-4355 2012. Lyhs, B.; Blaser, D.; Wolper, C.; Schulz, S.; Jansen, G. First Structural Characterization of Neutral, Base-Stabilized Group 15-Pentaazides: Single Crystal

X-ray Structures of dmap-As(N-3)(5) and dmap-Sb(N-3)(5) Inorganic Chemistry, (51): 5897-5902 2012. Lyhs, B.; Blaser, D.; Wolper, C.; Schulz, S.; Jansen, G. Solid-State Structure of Bromine Azide Angewandte Chemie-International Edition, (51): 1970-1974 2012. Ma, F.; Zhou, Z. J.; Liu, Y. T. Li2 Trapped inside Tubiform n Boron Nitride Clusters (n=4-8): Structures and First

Hyperpolarizability Chemphyschem, (13): 1307-1312 2012. Ma, H. X.; Zheng, Y. L.; Zhan, Y. S.; Tan, Y.; Huang, X.; Peng, Q.; Xu, X. The Cr-Cr Bonding Character of Metal String Complexes Cr-3(dpa)(4)LL ' (dpa=dipyridylamide; L, L

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Experimental and Computational Insights into the Stabilization of Low-Valent Main Group Elements Using Crown Ethers and Related Ligands

Journal of the American Chemical Society, (134): 4332-4345 2012. Macha, B. B.; Boudreau, J.; Maron, L.; Maris, T.; Fontaine, F. G. Coordination of a Di-tert-butylphosphidoboratabenzene Ligand to Electronically Unsaturated

Group 10 Transition Metals Organometallics, (31): 6428-6437 2012. Machado, N. F. L.; Valero, R.; Domingos, H. S.; Tomkinson, J.; de Carvalho, L.; Otero, J. C.; Marques, M. P. M. Conformational behaviour of antioxidant chromones. A vibrational spectroscopy study Vibrational Spectroscopy, (63): 325-337 2012. MacLeod, M. K.; Kobr, L.; Michl, J. Fifth Stereoactive Orbital on Silicon: Relaxation of the Lowest Singlet Excited State of

Octamethyltrisilane Journal of Physical Chemistry A, (116): 10507-10517 2012. Magdaline, J. D.; Chithambarathanu, T. Natural bond orbital analysis and vibrational spectroscopic studies of 2-furoic acid using density

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Structural and DFT Studies of Dibromine and Diiodine Adducts of a Sulfur-Rich Thiocarbonyl Donor

European Journal of Inorganic Chemistry: 2373-2380 2012. Mancini, P. M. E.; Ormachea, C. M.; Della Rosa, C. D.; Kneeteman, M. N.; Suarez, A. G.; Domingo, L. R. Ionic liquids and microwave irradiation as synergistic combination for polar Diels-Alder reactions

using properly substituted heterocycles as dienophiles. A DFT study related Tetrahedron Letters, (53): 6508-6511 2012. Mandal, D.; Mondal, B.; Das, A. K. Nucleophilic Degradation of Fenitrothion Insecticide and Performance of Nucleophiles: A

Computational Study Journal of Physical Chemistry A, (116): 2536-2546 2012. Mandal, D.; Sen, K.; Das, A. K. Aminolysis of a Model Nerve Agent: A Computational Reaction Mechanism Study of O,S-Dimethyl

Methylphosphonothiolate Journal of Physical Chemistry A, (116): 8382-8396 2012. Manjare, S. T.; Sharma, S.; Singh, H. B.; Butcher, R. J. Facile synthesis of benzimidazolin-2-chalcogenones: Nature of the carbon-chalcogen bond Journal of Organometallic Chemistry, (717): 61-74 2012. Manna, D.; Mugesh, G. Regioselective Deiodination of Thyroxine by Iodothyronine Deiodinase Mimics: An Unusual

Mechanistic Pathway Involving Cooperative Chalcogen and Halogen Bonding Journal of the American Chemical Society, (134): 4269-4279 2012. Manni, G. L.; Dzubak, A. L.; Mulla, A.; Brogden, D. W.; Berry, J. F.; Gagliardi, L. Assessing Metal-Metal Multiple Bonds in Cr-Cr, Mo-Mo, and W-W Compounds and a

Hypothetical U-U Compound: A Quantum Chemical Study Comparing DFT and Multireference Methods

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naphthoquinones as antimalarial drugs Russian Journal of Physical Chemistry A, (86): 1220-1225 2012. Zardoost, M. R.; Gholami, M. R.; Irani, M.; Siadati, S. A. A density functional theory study of cyclization of citronellal Progress in Reaction Kinetics and Mechanism, (37): 173-182 2012. Zardoost, M. R.; Siadati, S. A. A DFT study on the cycloaddition of dimethyl acetylenedicarboxylate and 3,4-

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Zarycz, N.; Aucar, G. A. The analysis of NMR J-couplings of saturated and unsaturated compounds by the localized

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distinct monocations and neutrals New Journal of Chemistry, (36): 2000-2006 2012. Zhan, W. S.; Pan, S.; Wang, Q.; Li, H.; Zhang, Y. Comparison of D-SS and D-ST Dyes as Photo Sensitizers in Dye-Sensitized Solar Cells Acta Physico-Chimica Sinica, (28): 78-84 2012. Zhang, B. G.; Li, Y. J.; Liu, R.; Pritchett, T. M.; Azenkeng, A.; Ugrinov, A.; Haley, J. E.; Li, Z. J.; Hoffmann, M. R.; Sun, W. F. Synthesis, Structural Characterization, Photophysics, and Broadband Nonlinear Absorption of a

Platinum(II) Complex with the 6-(7-Benzothiazol-2'-yl-9,9-diethyl-9?H-fluoren-2-yl)-2,2'-bipyridinyl Ligand

Chemistry-a European Journal, (18): 4593-4606 2012. Zhang, G. H.; Zhao, Y. F.; Wu, J. I.; Schleyer, P. V. R. Why Are SnN4 (n=1-4) Species "Missing"? Answers in a Broader Theoretical Context of Binary S-N

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How to design proper pi-spacer order of the D-pi-A dyes for DSSCs? A density functional response Dyes and Pigments, (95): 313-321 2012. Zhang, L.; Wu, Y. M.; Liu, Y.; Liu, F. L. A molecule containing a stable carbon atom with all four bonds directed toward the same side of

the nucleus Computational and Theoretical Chemistry, (989): 65-68 2012. Zhang, L. J.; Qi, D. D.; Zhao, L. Y.; Bian, Y. Z.; Li, W. J. Substituent effects on the structure-property relationship of unsymmetrical methyloxy and

methoxycarbonyl phthalocyanines: DFT and TDDFT theoretical studies Journal of Molecular Graphics and Modelling, (35): 57-65 2012. Zhang, R. Z.; Fu, Z. M.; Li, X. H.; Zhang, X. Z. Polarized continuum model study of bond dissociation energies of the O-NO2 bond - A density

functional theory study and natural bond order analysis Canadian Journal of Chemistry-Revue Canadienne De Chimie, (90): 433-440 2012. Zhang, R. Z.; Li, X. H.; Gong, X. Y.; Zhang, X. Z. PCM Study of Some N-Nitroso-N ',N '-dimethylphenylurea Biological Molecules: A Natural Bond

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benzoyl glycine by DFT and ab-initio HF methods Indian Journal of Pure & Applied Physics, (50): 719-726 2012. Zhang, S. L.; Zhu, Z. Z.; Ding, Y. Q. Proposal for halogen atom transfer mechanism for Ullmann O-arylation of phenols with aryl

halides Dalton Transactions, (41): 13832-13840 2012. Zhang, W. J.; Zhu, Y. Y.; Wei, D. H.; Li, Y. X.; Tang, M. S. Theoretical Investigations toward the 4+2 Cycloaddition of Ketenes with N-Benzoyldiazenes

Catalyzed by N-Heterocyclic Carbenes: Mechanism and Enantioselectivity Journal of Organic Chemistry, (77): 10729-10737 2012. Zhang, Y.; Li, A. Y.; Cao, L. J. Electronic properties of the halogen bonds Z(3)CX center dot center dot center dot Y- between

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Density functional theory study of the bis-3-benzo-crown ethers and their complexes with alkali metal cations Na+, K+, Rb+ and Cs+

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interactions Computational and Theoretical Chemistry, (999): 48-54 2012. Zhao, G. F.; Wang, Y. L.; Sun, J. M.; Wang, Y. X. Geometries, Stabilities and Electronic Properties of Au12M (M=Na, Mg, Al, Si, P, S, Cl) Clusters Acta Physico-Chimica Sinica, (28): 1355-1360 2012. Zhao, G. Z.; Lu, M. Density Functional Theory Studies on Intermolecular Interactions of 4-Amino-3,5-dinitropyrazole

with NH3 and H2O Journal of the Chinese Chemical Society, (59): 550-556 2012. Zhao, H. L.; Zhou, L. X. A theoretical study on transition state of the antitumor drug: Gold(III) dithiocarbamate

derivative interaction with cysteine and DNA purine bases Computational and Theoretical Chemistry, (979): 22-32 2012. Zhao, J.; Han, L.; Yang, H. F.; Liu, J. X.; Bu, Y. X. Rational Design for Building Blocks of DNA-Based Conductive Nanowires through Multi-Copper

Incorporation into Mismatched Base Pairs Chemphyschem, (13): 3293-3302 2012. Zhao, J. L.; Li, Q. Z.; Liu, Z. B.; Li, W. Z.; Cheng, J. B. Competition between hydrogen bond and sigma-hole interaction in SCS-HArF and SeCSe-HArF

complexes Molecular Physics, (110): 2969-2975 2012. Zhao, L. M.; Lu, X. Q.; Li, Y. Y.; Chen, J.; Guo, W. Y.

On the Gas-Phase Co+-Mediated Oxidation of Ethane by N2O: A Mechanistic Study Journal of Physical Chemistry A, (116): 3282-3289 2012. Zhao, Q.; Feng, D. C. Influence of Transition Metal M (M=Cu, Ag, Au) on the Strength of Halogen Bonding Interaction

X center dot center dot center dot Cl (X=F, Cl, Br) Acta Physico-Chimica Sinica, (28): 1361-1367 2012. Zhao, Q. Y.; Zhu, J.; Huang, Z. A.; Cao, X. Y.; Xia, H. P. Conversions of Osmabenzyne and Isoosmabenzene Chemistry-a European Journal, (18): 11597-11603 2012. Zhao, S.; Lu, W. W.; Ren, Y. L.; Ren, Y. L.; Wang, J. J.; Yin, W. P. Density functional study of NOx binding on small AunCum (n plus m <= 5) clusters Computational and Theoretical Chemistry, (993): 90-96 2012. Zhao, S.; Lu, W. W.; Ren, Y. L.; Wang, J. J.; Yin, W. P. Density Functional Study of Cationic and Anionic AgmCun (m+n <= 5) Clusters Communications in Theoretical Physics, (57): 452-458 2012. Zhao, S.; Ren, Y. L.; Lu, W. W.; Ren, Y. L.; Wang, J. J.; Yin, W. P. Adsorption of NO2 on Small Silver Clusters with Copper Impurity: A Density Functional Study Journal of Cluster Science, (23): 1039-1048 2012. Zhao, S.; Ren, Y. L.; Lu, W. W.; Wang, J. J.; Yin, W. P. Density functional study of H2S binding on small cationic AgnAum+ (n + m <= 5) clusters Computational and Theoretical Chemistry, (997): 70-76 2012. Zhao, X.; Xing, H. B.; Yang, Q. W.; Li, R. L.; Su, B. G.; Bao, Z. B.; Yang, Y. W.; Ren, Q. L. Differential Solubility of Ethylene and Acetylene in Room-Temperature Ionic Liquids: A

Theoretical Study Journal of Physical Chemistry B, (116): 3944-3953 2012. Zheng, H.; Zhao, X.; Ren, T.; Wang, W. W. C-74 endohedral metallofullerenes violating the isolated pentagon rule: a density functional

theory study Nanoscale, (4): 4530-4536 2012. Zheng, W. L.; Wu, S. X.; Zhao, S. S.; Geng, Y.; Jin, J. L.; Su, Z. M.; Fu, Q. Carbonyl Amine/Schiff Base Ligands in Manganese Complexes: Theoretical Study on the

Mechanism, Capability of NO Release Inorganic Chemistry, (51): 3972-3980 2012. Zheng, W. R.; Chen, Z. C.; Xu, J. L.; Yang, Q.; Huang, T. S=O homolytic bond dissociation enthalpies in sulfones: high-level ab initio and DFT study Journal of Sulfur Chemistry, (33): 541-559 2012. Zheng, W. R.; Guo, Z. L.; Chen, Z. C.; Yang, Q.; Huang, T.

S=O homolytic bond dissociation enthalpies in sulfoxides Research on Chemical Intermediates, (38): 1791-1806 2012. Zhong, M. M.; Kuang, X. Y.; Wang, Z. H.; Li, Y. F.; Zhao, Y. R.; Mao, A. J. Theoretical investigation on the structure and electronic properties of bimetallic gold-zinc cluster

cations and their monocarbonyls European Physical Journal D, (66) 2012. Zhou, K. Theoretical study of structure, bonding, and electronic behavior of novel sandwich compounds

M-3(C6R6)(2) (M = Ni, Pd, Pt; R = H, F) Journal of Molecular Modeling, (18): 4649-4655 2012. Zhou, M.; Balcells, D.; Parent, A. R.; Crabtree, R. H.; Eisenstein, O. Cp* Iridium Precatalysts for Selective C-H Oxidation via Direct Oxygen Insertion: A Joint

Experimental/Computational Study Acs Catalysis, (2): 208-218 2012. Zhou, P. P.; Ayers, P. W.; Liu, S. B.; Li, T. L. Natural orbital Fukui function and application in understanding cycloaddition reaction

mechanisms Physical Chemistry Chemical Physics, (14): 9890-9896 2012. Zhou, P. P.; Qiu, W. Y.; Jin, N. Z. Quantification of hyperconjugative effect on the proton donor X-H bond length changes in the

red- and blueshifted hydrogen-bonded complexes Journal of Chemical Physics, (137) 2012. Zhou, X. T.; Ji, H. B.; Huang, X. J. Photocatalytic Degradation of Methyl Orange over Metalloporphyrins Supported on TiO2

Degussa P25 Molecules, (17): 1149-1158 2012. Zhou, Y. H.; Tan, K.; Lu, X. CHAMELEON GROUND STATE AND EXCITED STATES OF EDT-TTF-IM-F(4)TCNQ RADICAL DYAD IN

DIFFERENT ENVIRONMENTS Journal of Theoretical & Computational Chemistry, (11): 505-525 2012. Zhou, Y. H.; Tan, K.; Lu, X. INSIGHTS INTO THE SOLVATO-/THERMO-PROMOTED INTRAMOLECULAR ELECTRON TRANSFER IN

A TTF-sigma -TCNQ DYAD WITH AN EXTREMELY LOW HOMO-LUMO GAP Journal of Theoretical & Computational Chemistry, (11): 599-609 2012. Zhu, L. J.; Yang, W.; Meng, Y. Y.; Xiao, X. C.; Guo, Y. Z.; Pu, X. M.; Li, M. L. Effects of Organic Solvent and Crystal Water on gamma-Chymotrypsin in Acetonitrile Media:

Observations from Molecular Dynamics Simulation and DFT Calculation Journal of Physical Chemistry B, (116): 3292-3304 2012.

Zhu, W. H.; Yang, F.; Zeng, Q.; Yang, M. L.; Jackson, K. A. Stability competition between the layered and compact Cu-16 clusters European Physical Journal D, (66) 2012. Zhu, X. H.; Li, W. P.; Yan, H.; Zhong, R. G. Triplet phenacylimidazoliums-catalyzed photocycloaddition of 1,4-dihydropyridines: An

experimental and theoretical study Journal of Photochemistry and Photobiology a-Chemistry, (241): 13-20 2012. Zhuang, J.; Li, Z. H.; Fan, K. N. A.; Zhou, M. F. Matrix Isolation Spectroscopic and Theoretical Study of Carbon Dioxide Activation by Titanium

Oxide Molecules Journal of Physical Chemistry A, (116): 3388-3395 2012. Zhuo, L. G.; Zhang, J. J.; Yu, Z. X. DFT and Experimental Exploration of the Mechanism of InCl3-Catalyzed Type II

Cycloisomerization of 1,6-Enynes: Identifying InCl2+ as the Catalytic Species and Answering Why Nonconjugated Dienes Are Generated

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