NBO 2015 – 2008 references Compiled by Ariel Andrea on 8/31/2018

Abbat, S.; Dhaked, D.; Arfeen, M.; Bharatam, P. V. Mechanism of the Paal-Knorr reaction: the importance of water mediated hemialcohol pathway RSC Advances, (5): 88353-88366. 2015. 10.1039/c5ra16246g

Abdel-Azeim, S.; Jedidi, A.; Eppinger, J.; Cavallo, L. Mechanistic insights into the reductive dehydroxylation pathway for the biosynthesis of isoprenoids promoted by the IspH enzyme Chemical Science, (6): 5643-5651. 2015. 10.1039/c5sc01693b

Abdel-Ghani, N. T.; Mansour, A. M.; El-Ghar, M. F. A.; El-Borady, O. M.; Shorafa, H. Co(II), Ni(II) and Cu(II) complexes of azo-aminopyrazole ligand: Spectroscopic, crystal structure and quantum chemical calculations Inorganica Chimica Acta, (435): 187-193. 2015. 10.1016/j.ica.2015.06.021

Abdulsattar, M. A. Molecular approach to hexagonal and cubic diamond nanocrystals Carbon Letters, (16): 192-197. 2015. 10.5714/cl.2015.16.3.192

Abdulsattar, M. A.; Almaroof, S. M. Electronic and spectroscopic properties of GeC superlattice nanocrystals: A first-principle study using diamondoid structures Superlattices and Microstructures, (79): 63-71. 2015. 10.1016/j.spmi.2014.12.011

Abedini, M.; Izadyar, M.; Nakhaipour, A. Different Aspects of Single Wall Carbon Nanotube Functionalization by Aniline Adsorption; Quantum Mechanics/Molecular Mechanics Study Journal of Nano Research, (32): 1-U21. 2015. 10.4028/www.scientific.net/JNanoR.32.1

Abyar, F.; Farrokhpour, H.; Tabrizchi, M. Gas phase ionization energies of some important unsaturated steroids Structural Chemistry, (26): 71-86. 2015. 10.1007/s11224-014-0469-4

Adhikari, D. A computational study to unravel the selectivity in an iron-catalysed 3+2 cycloaddition of aziridine and heterocumulenes RSC Advances, (5): 95379-95384. 2015. 10.1039/c5ra19407e

Adhikary, J.; Datta, A.; Dasgupta, S.; Chakraborty, A.; Menendez, M. I.; Chattopadhyay, T. Development of an efficient magnetically separable nanocatalyst: theoretical approach on the role of the ligand backbone on epoxidation capability RSC Advances, (5): 92634-92647. 2015. 10.1039/c5ra17484h

Adrover, M.; Howes, B. D.; Iannuzzi, C.; Smulevich, G.; Pastore, A. Anatomy of an iron-sulfur cluster scaffold protein: Understanding the determinants of 2Fe-2S cluster stability on IscU Biochimica Et Biophysica Acta-Molecular Cell Research, (1853): 1448-1456. 2015. 10.1016/j.bbamcr.2014.10.023

Afaneh, A. T.; Schreckenbach, G. Fluorescence Enhancement/Quenching Based on Metal Orbital Control: Computational Studies of a 6-Thienyllumazine- Based Mercury Sensor Journal of Physical Chemistry A, (119): 8106-8116. 2015. 10.1021/acs.jpca.5b04691

Aggarwal, K.; Khurana, J. M. X-ray diffraction, spectroscopic characterization and quantum chemical calculations by DFT and HF of novel 2-hydroxy- 12-(4-hydroxypheny1)-9, 9-dimethyl-9,10-dihydro-8H-benzo a xanthen-11(12H)-one Journal of Molecular Structure, (1079): 21-34. 2015. 10.1016/j.molstruc.2014.09.020

Ahmadi, A. A.; Fattahi, A. Influence of a beta-OH substituent on S(N)2 reactions of fluoroethane: Intramolecular hydrogen bonding catalysis or inhibition? A theoretical study Computational and Theoretical Chemistry, (1067): 71-83. 2015. 10.1016/j.comptc.2015.05.021

Ahmadinejad, N.; Tahan, A. The comparison of NMR tensors and NQR frequencies of hallucinogenic Harmine compound in the gas phase Russian Journal of Physical Chemistry B, (9): 19-21. 2015. 10.1134/s1990793115010029

Akbari, A.; Golzadeh, B.; Arshadi, S.; Kassaee, M. Z. A quest for stable 2,5-bis(halobora)cyclopentenylidene and its Si, Ge, Sn and Pb analogs at theoretical levels RSC Advances, (5): 43319-43327. 2015. 10.1039/c5ra04911c

Akher, F. B.; Ebrahimi, A. pi-Stacking effects on the hydrogen bonding capacity of methyl 2-naphthoate Journal of Molecular Graphics & Modelling, (61): 115-122. 2015. 10.1016/j.jmgm.2015.06.013

Akhtari, K.; Hassanzadeh, K.; Fakhraei, B.; Fakhraei, N.; Hassanzadeh, H.; Akhtari, G.; Zarei, S. A.; Hassanzadeh, K. Mechanisms of the hydroxyl and superoxide anion radical scavenging activity and protective effect on lipid peroxidation of thymoquinone: a DFT study Monatshefte fur Chemie, (146): 601-611. 2015. 10.1007/s00706-014-1341-3

Akilandeswari, L.; Prathipa, C. Competitive and Cooperative Torquoselectivity in the thermal ring opening of cyclobutene: A density functional insight Journal of Chemical Sciences, (127): 1505-1511. 2015. 10.1007/s12039-015-0936-5

Aksakal, F.; Shvets, N.; Dimoglo, A. The study of dual COX-2/5-LOX inhibitors by using electronic-topological approach based on data on the ligand- receptor interactions Journal of Molecular Graphics & Modelling, (60): 79-88. 2015. 10.1016/j.jmgm.2015.06.006

Alabugin, I. V.; Bresch, S.; Gomes, G. D. Orbital hybridization: a key electronic factor in control of structure and reactivity Journal of Physical Organic Chemistry, (28): 147-162. 2015. 10.1002/poc.3382

Alagona, G.; Ghio, C. Rhodium-Catalyzed Hydroformylation of Ketal-Masked beta-Isophorone: Computational Explanation for the Unexpected Reaction Evolution of the Tertiary Rh-Alkyl via an Exocyclic beta-Elimination Derivative Journal of Physical Chemistry A, (119): 5117-5133. 2015. 10.1021/jp508294z

Alam, M. J.; Ahmad, S. FTIR, FT-Raman, UV-Visible spectra and quantum chemical calculations of allantoin molecule and its hydrogen bonded dimers Spectrochimica Acta Part a-Molecular and Biomolecular Spectroscopy, (136): 961-978. 2015. 10.1016/j.saa.2014.09.119

Alaniz, V.; Rocha-Rinza, T.; Cuevas, G. Assessment of Hydrophobic Interactions and Their Contributions Through the Analysis of the Methane Dimer Journal of Computational Chemistry, (36): 361-375. 2015. 10.1002/jcc.23798

Alauddin, M.; Gloaguen, E.; Brenner, V.; Tardivel, B.; Mons, M.; Zehnacker-Rentien, A.; Declerck, V.; Aitken, D. J. Intrinsic Folding Proclivities in Cyclic -Peptide Building Blocks: Configuration and Heteroatom Effects Analyzed by Conformer-Selective Spectroscopy and Quantum Chemistry Chemistry-a European Journal, (21): 16479-16493. 2015. 10.1002/chem.201501794

Albrecht, L.; Boyd, R. J. Atomic energy analysis of cooperativity, anti-cooperativity, and non-cooperativity in small clusters of methanol, water, and formaldehyde Computational and Theoretical Chemistry, (1053): 328-336. 2015. 10.1016/j.comptc.2014.08.022

Albury, R. M.; Pruitt, C. J. M.; Hester, T. H.; Goebbert, D. J. Fragmentation of Cr(NO3)(4)(-): Metal Oxidation upon O circle- Abstraction Journal of Physical Chemistry A, (119): 11471-11478. 2015. 10.1021/acs.jpca.5b08841

Alcaide, B.; Almendros, P.; Carrascosa, R.; Casarrubios, L.; Soriano, E. A Versatile Synthesis of beta-Lactam-Fused Oxacycles through the Palladium-Catalyzed Chemo-, Regio-, and Diastereoselective Cyclization of Allenic Diols Chemistry-a European Journal, (21): 2200-2213. 2015. 10.1002/chem.201405181

Aleksic, J.; Stojanovic, M.; Baranac-Stojanovic, M. Origin of Fluorine/Sulfur Gauche Effect of beta-Fluorinated Thiol, Sulfoxide, Sulfone, and Thionium Ion Journal of Organic Chemistry, (80): 10197-10207. 2015. 10.1021/acs.joc.5b01779

Alen, S.; Sajan, D.; Joseph, L.; Chaitanya, K.; Shettigar, V.; Jothy, V. B. Synthesis, growth, vibrational spectral investigations and structure-property relationship of an organic NLO crystal: 3,4-Dimethoxy chalcone Chemical Physics Letters, (636): 208-215. 2015. 10.1016/j.cplett.2015.07.030

Alen, S.; Sajan, D.; Sabu, K. J.; Sundius, T.; Chaitanya, K.; Blockhuys, F.; Jothy, V. B. Vibrational spectral analysis, electronic absorption and non-linear optical behavior of (E)-1-(2,4,6- trimethoxyphenyl)pent-1-en-3-one Vibrational Spectroscopy, (79): 1-10. 2015. 10.1016/j.vibspec.2015.04.002

Alen, S.; Sajan, D.; Umadevi, T.; Nemec, I.; Baburaj, M. S.; Jothy, V. B.; Joy, B. H. S. Twisted intramolecular charge transfer and its contribution to the NLO activity of Diglycine Picrate: A vibrational spectroscopic study Spectrochimica Acta Part a-Molecular and Biomolecular Spectroscopy, (135): 720-731. 2015. 10.1016/j.saa.2014.07.043

Alfonso, M.; Ferao, A. E.; Tarraga, A.; Molina, P. Electrochemical and Fluorescent Ferrocene-Imidazole-Based Dyads as Ion-Pair Receptors for Divalent Metal Cations and Oxoanions Inorganic Chemistry, (54): 7461-7473. 2015. 10.1021/acs.inorgchem.5b01071

Ali, M. M.; George, G.; Ramalingam, S.; Periandy, S.; Gokulakrishnan, V. Vibrational FT-IR, FT-Raman analysis, NMR and mass - Spectroscopic investigation on 3,6-Dimethylphenanthrene using computational calculation Journal of Molecular Structure, (1099): 463-481. 2015. 10.1016/j.molstruc.2015.05.066

Alisir, S. H.; Demir, S.; Sariboga, B.; Buyukgungor, O. A disparate 3-D silver(I) coordination polymer of pyridine-3,5-dicarboxylate and pyrimidine with strong intermetallic interactions: X-ray crystallography, photoluminescence and antimicrobial activity Journal of Coordination Chemistry, (68): 155-168. 2015. 10.1080/00958972.2014.978307

Alkorta, I.; Elguero, J.; Del Bene, J. E. Exploring the PX3:NCH and PX3:NH3 potential surfaces, with X = F, Cl, and Br Chemical Physics Letters, (641): 84-89. 2015. 10.1016/j.cplett.2015.10.050

Alkorta, I.; Elguero, J.; Grabowski, S. J. Pnicogen and hydrogen bonds: complexes between PH3X+ and PH2X systems Physical Chemistry Chemical Physics, (17): 3261-3272. 2015. 10.1039/c4cp04840g

Alkorta, I.; Elguero, J.; Mo, O.; Yanez, M.; Del Bene, J. E. Using beryllium bonds to change halogen bonds from traditional to chlorine-shared to ion-pair bonds Physical Chemistry Chemical Physics, (17): 2259-2267. 2015. 10.1039/c4cp04574b

Allehyani, B. H.; Elroby, S. A.; Aziz, S. G.; Hilal, R. H. Electronic structure of alloxan and its dimers: QM/QD simulations and quantum chemical topology analysis Journal of Biomolecular Structure & Dynamics, (33): 2121-2132. 2015. 10.1080/07391102.2014.997291

Allehyani, B. H.; Elroby, S. A.; Aziz, S. G.; Hilal, R. H. Protonation and deprotonation enthalpies of alloxan and implications for the structure and energy of its complexes with water: a computational study Journal of Biomolecular Structure & Dynamics, (33): 897-910. 2015. 10.1080/07391102.2014.919238

Al-Mogren, M. M.; El-Gogary, T. M. Structure, stability, energy barrier and ionization energies of chemically modified DNA-bases: Quantum chemical calculations on 37 favored and rare tautomeric forms of tetraphosphoadenine Computational and Theoretical Chemistry, (1052): 35-41. 2015. 10.1016/j.comptc.2014.11.010

Almutairi, M. S.; Alanazi, A. M.; Al-Abdullah, E. S.; El-Emam, A. A.; Pathak, S. K.; Srivastava, R.; Prasad, O.; Sinha, L. FT-IR and FT-Raman spectroscopic signatures, vibrational assignments, NBO, NLO analysis and molecular docking study of 2-{ 5-(adamantan-1-yl)-4-methyl-4H-1,2,4-triazol-3-yl sulfanyl}-N,N-dime thylethanamine Spectrochimica Acta Part a-Molecular and Biomolecular Spectroscopy, (140): 1-14. 2015. 10.1016/j.saa.2014.12.064

Al-Omary, F. A. M.; Mary, Y. S.; Panicker, C. Y.; El-Emam, A. A.; Al-Swaidan, I. A.; Al-Saadi, A. A.; Van Alsenoy, C. Spectroscopic investigations, NBO, HOMO-LUMO, NLO analysis and molecular docking of 5-(adamantan-1-yl)-3- anilinomethyl-2,3-dihydro-1,3,4-oxadiazole-2-thione , a potential bioactive agent Journal of Molecular Structure, (1096): 1-14. 2015. 10.1016/j.molstruc.2015.03.049

Al-Omary, F. A. M.; Raj, A.; Raju, K.; Panicker, C. Y.; Haress, N. G.; El-Emam, A. A.; El-Ashmawy, M. B.; Al-Saadi, A. A.; Van Alsenoy, C.; War, J. A. Spectroscopic investigation (FT-IR, FT-Raman), HOMO-LUMO, NBO analysis and molecular docking study of 2- (4- chlorobenzyl)sulfanyl -4-(2-methylpropyl)-6- 3-trifluoromethyl)-an ilino pyrimidine-5-carbonitrile, a potential chemotherapeutic agent Spectrochimica Acta Part a-Molecular and Biomolecular Spectroscopy, (136): 520-533. 2015. 10.1016/j.saa.2014.09.066

Alturk, S.; Tamer, O.; Avci, D.; Atalay, Y. Synthesis, spectroscopic characterization, second and third-order nonlinear optical properties, and DFT calculations of a novel Mn(II) complex Journal of Organometallic Chemistry, (797): 110-119. 2015. 10.1016/j.jorganchem.2015.08.014

Alves, L. G.; Madeira, F.; Munha, R. F.; Barroso, S.; Veiros, L. F.; Martins, A. M. Reactions of heteroallenes with cyclam-based Zr(IV) complexes Dalton Transactions, (44): 1441-1455. 2015. 10.1039/c4dt02851a

Alzoman, N. Z.; Mary, Y. S.; Panicker, C. Y.; Al-Swaidan, I. A.; El-Emam, A. A.; Al-Deeb, O. A.; Al-Saadi, A. A.; Van Alsenoy, C.; War, J. A. Spectroscopic investigation (FT-IR and FT-Raman), vibrational assignments, HOMO-LUMO, NBO, MEP analysis and molecular docking study of 2- (4-chlorobenzyl)sulfanyl -4-(2-methylpropyl)-6-(phenylsulfanyl)-pyrim idine-5- carbonitrile, a potential chemotherapeutic agent Spectrochimica Acta Part a-Molecular and Biomolecular Spectroscopy, (139): 413-424. 2015. 10.1016/j.saa.2014.12.043

Amaral, L.; Freitas, V. L. S.; Goncalves, J. F. R.; Barbosa, M.; Chickos, J. S.; da Silva, M. The influence of the hydroxy and methoxy functional groups on the energetic and structural properties of naphthaldehyde as evaluated by both experimental and computational methods Structural Chemistry, (26): 137-149. 2015. 10.1007/s11224-014-0475-6

Amaral, L.; Szterner, P.; Morais, V. M. F.; da Silva, M. Thermochemical study of the isomeric compounds: 3-acetylbenzonitrile and benzoylacetonitrile Journal of Chemical Thermodynamics, (91): 452-458. 2015. 10.1016/j.jct.2015.08.008

Aminova, R. M.; Galiullina, L. F.; Klochkov, V. V.; Aganov, A. V. A quantum chemical study of an interaction between collagen fragments and calcium ions using calculations of model complexes Russian Chemical Bulletin, (64): 210-215. 2015. 10.1007/s11172-015-0844-3

Anandhan, K.; Boobalan, M. S.; Venkatesan, P.; Ilangovan, A.; Kaushik, M. P.; Arunagiri, C. Crystallography and computational electronic structure investigations on 14-(3, 4, 5-trimethoxyphenyl)-14H-dibenzo a,j xanthene Journal of Molecular Structure, (1097): 185-198. 2015. 10.1016/j.molstruc.2015.05.025

Anbarasan, R.; Dhandapani, A.; Manivarman, S.; Subashchandrabose, S.; Saleem, H. Synthesis and spectroscopical study of rhodanine derivative using DFT approaches Spectrochimica Acta Part a-Molecular and Biomolecular Spectroscopy, (146): 261-272. 2015. 10.1016/j.saa.2015.02.097

Andrada, D. M.; Holzmann, N.; Hamadi, T.; Frenking, G. Direct estimate of the internal Pi-donation to the carbene centre within N-heterocyclic carbenes and related molecules Beilstein Journal of Organic Chemistry, (11): 2727-2736. 2015. 10.3762/bjoc.11.294

Andrade, L. A. F.; Silla, J. M.; Stephens, S. L.; Marat, K.; da Cunha, E. F. F.; Ramalho, T. C.; van Wijngaarden, J.; Freitas, M. P. Conformational Exploration of Enflurane in Solution and in a Biological Environment Journal of Physical Chemistry A, (119): 10735-10742. 2015. 10.1021/acs.jpca.5b08087

Andrejeva, A.; Breckenridge, W. H.; Wright, T. G. A Surprisingly Simple Electrostatic Model Explains Bent Versus Linear Structures in M+-RG(2) Species (M = Group 1 Metal, Li-Fr; RG = Rare Gas, He-Rn) Journal of Physical Chemistry A, (119): 10959-10970. 2015. 10.1021/acs.jpca.5b08045

Andrejeva, A.; Gardner, A. M.; Graneek, J. B.; Breckenridge, W. H.; Wright, T. G. Theoretical Study of M+-RG(2): (M+ = Ca, Sr, Ba, and Ra; RG = He-Rn) Journal of Physical Chemistry A, (119): 5995-6005. 2015. 10.1021/jp511817g

Andres, J.; Gracia, L.; Gonzalez-Navarrete, P.; Safont, V. S. Chemical structure and reactivity by means of quantum chemical topology analysis Computational and Theoretical Chemistry, (1053): 17-30. 2015. 10.1016/j.comptc.2014.10.010

Andriani, K. F.; Caramori, G. F.; Munoz-Castro, A.; Doro, F. G. The influence of L ligands on the {RuNO}(6/7) bonding situation in cis- Ru(NO)(NO2)L1-4 (q) complexes: a theoretical insight RSC Advances, (5): 69057-69066. 2015. 10.1039/c5ra10888h

Andrzejak, M.; Szczepanik, D. W.; Orzel, L. The lowest triplet states of bridged cis-2,2 '-bithiophenes - theory vs. experiment Physical Chemistry Chemical Physics, (17): 5328-5337. 2015. 10.1039/c4cp03327b

Anitha, E. G.; Vedhagiri, S. J.; Parimala, K. Conformational stability, vibrational spectra, NLO properties, NBO and thermodynamic analysis of 2-amino-5-bromo- 6-methyl-4-pyrimidinol for dye sensitized solar cells by DFT methods Spectrochimica Acta Part a-Molecular and Biomolecular Spectroscopy, (140): 544-562. 2015. 10.1016/j.saa.2014.12.017

Anitha, E. G.; Vedhagiri, S. J.; Parimala, K. Spectroscopic (FT-IR, FT-Raman and UV-Visible) investigations, NMR chemical shielding anisotropy (CSA) parameters of 2,6-Diainino-4-chloropyrimidine for dye sensitized solar cells using density functional theory Spectrochimica Acta Part a-Molecular and Biomolecular Spectroscopy, (136): 1557-1568. 2015. 10.1016/j.saa.2014.10.049

Anitha, K.; Balachandran, V. Assessment of long-range corrected and conventional DFT functional for the prediction of second - Order NLO properties and other molecular properties of N-(2-cyanoethyl)-N-butylaniline - A vibrational spectroscopy study Spectrochimica Acta Part a-Molecular and Biomolecular Spectroscopy, (146): 66-79. 2015. 10.1016/j.saa.2015.03.048

Anitha, R.; Gunasekaran, M.; Kumar, S. S.; Athimoolam, S. Structural and vibrational spectral studies on hydrogen bonded salts: 4-chloroanilinium maleate and nitrate Journal of Chemical Sciences, (127): 1435-1450. 2015. 10.1007/s12039-015-0914-y

Anitha, R.; Gunasekaran, M.; Kumar, S. S.; Athimoolam, S.; Sridhar, B. Single crystal XRD, vibrational and quantum chemical calculation of pharmaceutical drug paracetamol: A new synthesis form Spectrochimica Acta Part a-Molecular and Biomolecular Spectroscopy, (150): 488-498. 2015. 10.1016/j.saa.2015.05.091

Anjos, I. C.; Rocha, G. B. A topological assessment of the electronic structure of mesoionic compounds Journal of Computational Chemistry, (36): 1907-1918. 2015. 10.1002/jcc.24027

Anju, R. S.; Saha, K.; Mondal, B.; Roisnel, T.; Halet, J. F.; Ghosh, S. In search for new bonding modes of the methylenedithiolato ligand: novel tri- and tetra-metallic clusters Dalton Transactions, (44): 11306-11313. 2015. 10.1039/c5dt00179j

Antinolo, A.; Garcia-Yuste, S.; Otero, A.; Espinosa, A. Unusual Mechanism for the Reaction of a Niobocene Hydride Complex with Activated Alkynes. Experimental and DFT Studies Organometallics, (34): 2695-2698. 2015. 10.1021/om5010989

Ao, M. Z.; Tao, Z. Q.; Liu, H. X.; Wu, D. Y.; Wang, X. A theoretical investigation of the competition between hydrogen bonding and lone pair center dot center dot center dot pi interaction in complexes of TNT with NH3 Computational and Theoretical Chemistry, (1064): 25-34. 2015. 10.1016/j.comptc.2015.04.006

Aoki, Y.; Ohmori, K.; Suzuki, K. Dioxanone-Fused Dienes Enable Highly Endo-Selective Intramolecular Diels-Alder Reactions Organic Letters, (17): 2756-2759. 2015. 10.1021/acs.orglett.5b01172

Appell, M.; Bosma, W. B. Assessment of the electronic structure and properties of trichothecene toxins using density functional theory Journal of Hazardous Materials, (288): 113-123. 2015. 10.1016/j.jhazmat.2015.01.051

Arabieh, M.; Khodabandeh, M. H.; Karimi-Jafari, M. H.; Platas-Iglesias, C.; Zare, K. Complexation of Sm3+ and pamidronate: A DFT study Journal of Rare Earths, (33): 310-319. 2015. 10.1016/s1002-0721(14)60419-1

Araghi, S. H.; Entezari, M. H.; Googheri, M. S. S. Configurational study of amino-functionalized silica surfaces: A density functional theory modeling Journal of Molecular Graphics & Modelling, (59): 21-30. 2015. 10.1016/j.jmgm.2015.03.006

Arakawa, M.; Kohara, K.; Terasaki, A. Reaction of Aluminum Cluster Cations with a Mixture of O-2 and H2O Gases: Formation of Hydrated-Alumina Clusters Journal of Physical Chemistry C, (119): 10981-10986. 2015. 10.1021/jp511293g

Arashiba, K.; Kinoshita, E.; Kuriyama, S.; Eizawa, A.; Nakajima, K.; Tanaka, H.; Yoshizawa, K.; Nishibayashi, Y. Catalytic Reduction of Dinitrogen to Ammonia by Use of Molybdenum-Nitride Complexes Bearing a Tridentate Triphosphine as Catalysts Journal of the American Chemical Society, (137): 5666-5669. 2015. 10.1021/jacs.5b02579

Arce, E. R.; Mosquillo, M. F.; Perez-Diaz, L.; Echeverria, G. A.; Piro, O. E.; Merlino, A.; Coitino, E. L.; Ribeiro, C. M.; Leite, C. Q. F.; Pavan, F. R.; Otero, L.; Gambino, D. Aromatic amine N-oxide organometallic compounds: searching for prospective agents against infectious diseases Dalton Transactions, (44): 14453-14464. 2015. 10.1039/c5dt00557d

Ardolino, M. J.; Morken, J. P. Branched/linear selectivity in palladium-catalyzed allyl-allyl cross-couplings: the role of ligands Tetrahedron, (71): 6409-6413. 2015. 10.1016/j.tet.2015.05.015

Arenzano, J. A.; Virues, J. O.; Colorado-Peralta, R.; Ramirez-Montes, P. I.; Santillan, R.; Sanchez, M.; Rivera, J. M. Heterometallic coordination framework by sodium carboxylate subunits and cobalt (III) centers obtained from a highly hydrogen bonding stabilized cobalt (II) monomeric complex Inorganic Chemistry Communications, (51): 55-60. 2015. 10.1016/j.inoche.2014.10.037

Arivazhagan, G.; Elangovan, A.; Shanmugam, R.; Vijayalakshmi, R.; Kannan, P. P. Spectroscopic studies, NBO analysis and dielectric studies on the behaviour of acetone molecules in non-polar solvent environment Chemical Physics Letters, (627): 101-106. 2015. 10.1016/j.cplett.2015.03.051

Arivazhagan, M.; Manivel, S.; Jeyavijayan, S.; Meenakshi, R. Vibrational spectroscopic (FTIR and FT-Raman), first-order hyperpolarizablity, HOMO, LUMO, NBO, Mulliken charge analyses of 2-ethylimidazole based on Hartree-Fock and DFT calculations Spectrochimica Acta Part a-Molecular and Biomolecular Spectroscopy, (134): 493-501. 2015. 10.1016/j.saa.2014.06.108

Arjunan, V.; Anitha, R.; Devi, L.; Mohan, S.; Yang, H. F. Comprehensive quantum chemical and spectroscopic (FTIR, FT-Raman, H-1, C-13 NMR) investigations of (1,2- epoxyethyl)benzene and (1,2-epoxy-2-phenyl)propane Spectrochimica Acta Part a-Molecular and Biomolecular Spectroscopy, (135): 120-136. 2015. 10.1016/j.saa.2014.07.001

Arjunan, V.; Anitha, R.; Marchewka, M. K.; Mohan, S.; Yang, H. F. Conformational, structural, vibrational, electronic and quantum chemical investigations of cis-2-methoxycinnamic acid Journal of Molecular Structure, (1080): 122-136. 2015. 10.1016/j.molstruc.2014.09.083

Arjunan, V.; Marchewka, M. K.; Raj, A.; Yang, H. F.; Mohan, S. Structural and vibrational spectral investigations of melaminium glutarate monohydrate by FTIR, FT-Raman and DFT methods Spectrochimica Acta Part a-Molecular and Biomolecular Spectroscopy, (135): 540-550. 2015. 10.1016/j.saa.2014.07.061

Arjunan, V.; Santhanam, R.; Marchewka, M. K.; Mohan, S.; Yang, H. F. Structure activity studies of an analgesic drug tapentadol hydrochloride by spectroscopic and quantum chemical methods Journal of Molecular Structure, (1100): 188-202. 2015. 10.1016/j.molstruc.2015.07.040

Arjunan, V.; Thirunarayanan, S.; Devi, G. D.; Mohan, S. Substituent influence on the structural, vibrational and electronic properties of 2,5-dihydrothiophene-1,1-dioxide by experimental and DFT methods Spectrochimica Acta Part a-Molecular and Biomolecular Spectroscopy, (150): 641-651. 2015. 10.1016/j.saa.2015.05.100

Arkan, F.; Izadyar, M.; Nakhaeipour, A. A quantum chemistry study on the performance of porphyrin-based solar cell sensitisers; Zinc and anchor group position effects Molecular Physics, (113): 3815-3825. 2015. 10.1080/00268976.2015.1067335

Aroche, D. M. P.; Toldo, J. M.; Descalzo, R. R.; Goncalves, P. F. B.; Rodembusch, F. S. Photophysical characterisation of Troger's base molecular scaffolds: a combined theoretical and experimental study New Journal of Chemistry, (39): 6987-6996. 2015. 10.1039/c5nj01166c

Arrozi, U. S. F.; Wijaya, H. W.; Patah, A.; Permana, Y. Efficient acetalization of benzaldehydes using UiO-66 and UiO-67: Substrates accessibility or Lewis acidity of zirconium Applied Catalysis a-General, (506): 77-84. 2015. 10.1016/j.apcata.2015.08.028

Arshad, M. N.; Asiri, A. M.; Alamry, K. A.; Mahmood, T.; Gilani, M. A.; Ayub, K.; Birinji, A. S. Synthesis, crystal structure, spectroscopic and density functional theory (DFT) study of N- 3-anthracen-9-yl-1-(4- bromo-phenyl)-allylidene -N-benzenesulfonohydra zine Spectrochimica Acta Part a-Molecular and Biomolecular Spectroscopy, (142): 364-374. 2015. 10.1016/j.saa.2015.01.101

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Layeb, H.; Nacereddine, A. K.; Djerourou, A.; Rios-Gutierrez, M.; Domingo, L. R. Understanding the role of the trifluoromethyl group in reactivity and regioselectivity in 3+2 cycloaddition reactions of enol acetates with nitrones. A DFT study Journal of Molecular Modeling, (21) 2015. 10.1007/s00894-015-2658-5

Lazzari-Dean, J.; Krylov, A. I.; Bravaya, K. B. The Effects of Resonance Delocalization and the Extent of pi System on Ionization Energies of Model Fluorescent Proteins Chromophores International Journal of Quantum Chemistry, (115): 1258-1264. 2015. 10.1002/qua.24825

Le Goff, R.; Martel, A.; Sanselme, M.; Lawson, A. M.; Daich, A.; Comesse, S. Simple Access to Highly Functional Bicyclic gamma- and delta-Lactams: Origins of Chirality Transfer to Contiguous Tertiary/Quaternary Stereocenters Assessed by DFT Chemistry-a European Journal, (21): 2966-2979. 2015. 10.1002/chem.201405094

LeBlanc, L. M.; Boyd, R. J.; Burnell, D. J. Density Functional Theory Study of BF3-Mediated Additions of Enols and (Trimethylsilyl)oxy alkenes to an Oxyallyl Cation: Homologous Mukaiyama Reactions Journal of Physical Chemistry A, (119): 6714-6722. 2015. 10.1021/acs.jpca.5b03003

Lee, J. H.; Park, H. S.; Kang, Y. K. Conformational preferences of beta-sheet structures in cyclopropane-containing gamma-peptides New Journal of Chemistry, (39): 4640-4646. 2015. 10.1039/c5nj00545k

Lee, M.; Zimmermann-Steffens, S. G.; Arey, J. S.; Fenner, K.; von Gunten, U. Development of Prediction Models for the Reactivity of Organic Compounds with Ozone in Aqueous Solution by Quantum Chemical Calculations: The Role of Delocalized and Localized Molecular Orbitals Environmental Science & Technology, (49): 9925-9935. 2015. 10.1021/acs.est.5b00902

Leela, J.; Hemamalini, R.; Muthu, S.; Al-Saadi, A. A. Spectroscopic investigation (FTIR spectrum), NBO, HOMO-LUMO energies, NLO and thermodynamic properties of 8- Methyl-N-vanillyl-6-nonenamideby DFT methods Spectrochimica Acta Part a-Molecular and Biomolecular Spectroscopy, (146): 177-186. 2015. 10.1016/j.saa.2015.03.027

Legnani, L.; Porta, A.; Caramella, P.; Toma, L.; Zanoni, G.; Vidari, G. Computational Mechanistic Study of the Julia-Kocienski Reaction Journal of Organic Chemistry, (80): 3092-3100. 2015. 10.1021/acs.joc.5b00008

Lestard, M. E. D.; Tuttolomondo, M. E.; Ben Altabef, A. Vibrational spectroscopy and conformation of S-ethyl thioacetate: CH3COSCH2CH3 and comparison with -C(O)S- and - C(O)O- compounds Spectrochimica Acta Part a-Molecular and Biomolecular Spectroscopy, (135): 907-914. 2015. 10.1016/j.saa.2014.07.054

Leth, R.; Rydberg, P.; Jorgensen, F. S.; Olsen, L. Density Functional Theory Study on the Formation of Reactive Benzoquinone Imines by Hydrogen Abstraction Journal of Chemical Information and Modeling, (55): 660-666. 2015. 10.1021/ci500653b

Li, B.; Liu, B. G.; Li, J. Q.; Xiao, H. Z.; Wang, J. Y.; Liang, G. Z. Experimental and Theoretical Investigations on the Supermolecular Structure of Isoliquiritigenin and 6-O-alpha-D- Maltosyl-beta-cyclodextrin Inclusion Complex International Journal of Molecular Sciences, (16): 17999-18017. 2015. 10.3390/ijms160817999

Li, C.; Dinoi, C.; Coppel, Y.; Etienne, M. CH Bond Activation of Methane by a Transient eta(2)-Cyclopropene/Metallabicyclobutane Complex of Niobium Journal of the American Chemical Society, (137): 12450-12453. 2015. 10.1021/jacs.5b07859

Li, C. Y.; Agarwal, J.; Wu, C. H.; Allen, W. D.; Schaefer, H. F. Intricate Internal Rotation Surface and Fundamental Infrared Transitions of the n-Propyl Radical Journal of Physical Chemistry B, (119): 728-735. 2015. 10.1021/jp504764t

Li, D. Z.; Bai, H.; Ou, T.; Chen, Q.; Zhai, H. J.; Li, S. D. Planar dicyclic B6S6, B6S6-, and B6S62- clusters: Boron sulfide analogues of naphthalene Journal of Chemical Physics, (142) 2015. 10.1063/1.4904289

Li, D. Z.; Zhang, L. J.; Ou, T.; Zhang, H. X.; Pei, L.; Zhai, H. J.; Li, S. D. Ternary B2X2H2 (X = O and S) rhombic clusters and their potential use as inorganic ligands in sandwich-type (B2X2H2)(2)Ni complexes Physical Chemistry Chemical Physics, (17): 16798-16804. 2015. 10.1039/c5cp02394g

Li, F. X.; Xu, D. G. Functional role of R462 in the degradation of hyaluronan catalyzed by hyaluronate lyase from Streptococcus pneumoniae Journal of Molecular Modeling, (21) 2015. 10.1007/s00894-015-2724-z

Li, G. F.; Qi, X. F.; Li, X. M.; Ji, J. Y.; Niu, Y. L.; Wang, Q. W. Synthesis, Crystal Structure and Theoretical Calculations of a Zinc(II) Coordination Polymer Assembled by 4,4'- Oxydibenzoic acid and 1,3-Bis(imidazol-1-ylmethyl)-benzene Ligands Journal of Inorganic and Organometallic Polymers and Materials, (25): 576-582. 2015. 10.1007/s10904-014-0145-6

Li, G. Y.; Hu, J. S.; Liu, Y. F.; Cui, G. H. Crystal structure, spectroscopy, and theoretical calculations of two bis(benzimidazolyl)butane derivatives Journal of Structural Chemistry, (56): 42-51. 2015. 10.1134/s0022476615010072

Li, H. C.; Tsai, M. K. A first-principle study of CO2 binding by monoethanolamine and mono-n-propanolamine solutions Chemical Physics, (452): 9-16. 2015. 10.1016/j.chemphys.2015.02.012

Li, H. F.; Zhang, L. S.; Fan, X. L.; Zhao, Y. Theoretical Studies on the Redox-Stimulated Isomerization in Electrochromic Osmium Sulfoxide Complexes Journal of Physical Chemistry A, (119): 4244-4251. 2015. 10.1021/acs.jpca.5b02134

Li, H. F.; Zhang, L. S.; Wang, Y. F.; Fan, X. L. Theoretical studies on the photoisomerization mechanism of osmium(II) sulfoxide complexes RSC Advances, (5): 58580-58586. 2015. 10.1039/c5ra06723e

Li, H. F.; Zhang, L. S.; Ye, M.; Fan, X. L. A Comparative Study of the Redox-Induced Linkage Isomerization of Ruthenium and Osmium Complexes European Journal of Inorganic Chemistry: 5074-5080. 2015. 10.1002/ejic.201500666

Li, H. F.; Zhang, L. S.; Zhou, H.; Wang, Y. F.; Fan, X. L. Theoretical studies on the single proton transfer process in adenine base Journal of Physical Organic Chemistry, (28): 755-760. 2015. 10.1002/poc.3479

Li, H. J.; Yi, H. B.; Xu, J. J. High-order Cu(II) chloro-complexes in LiCl brines: Insights from density function theory and molecular dynamics Geochimica et Cosmochimica Acta, (165): 1-13. 2015. 10.1016/j.gca.2015.05.018

Li, H. X.; Hall, M. B. Role of the Chemically Non-Innocent Ligand in the Catalytic Formation of Hydrogen and Carbon Dioxide from Methanol and Water with the Metal as the Spectator Journal of the American Chemical Society, (137): 12330-12342. 2015. 10.1021/jacs.5b07444

Li, J.; Morrison, C. N.; Molenda, M. A.; Suvarna, T.; Tyminska, N.; Brennessel, W. W.; Sevilla, M. D.; Chavez, F. A. Synthesis, structure and properties of tris(1-ethyl-4-isopropyl-imidazolyl-kappa N)phosphine copper(II) Inorganica Chimica Acta, (434): 79-84. 2015. 10.1016/j.ica.2015.05.009

Li, J. B.; Rogachev, A. Y. SO2 - yet another two-faced ligand Physical Chemistry Chemical Physics, (17): 1987-2000. 2015. 10.1039/c4cp04208e

Li, J. C.; Li, Y.; Purushothaman, I.; De, S.; Li, B.; Zhu, H. P.; Parameswaran, P.; Ye, Q. S.; Liu, W. P. Fine Tuning of the Substituents on the N-Geminal Phosphorus/Silicon-Based Lewis Pairs for the Synthesis of Z-Type Silyliminophosphoranylalkenes Organometallics, (34): 4209-4217. 2015. 10.1021/om501288t

Li, J. H.; Zuehlsdorff, T. J.; Payne, M. C.; Hine, N. D. M. Identifying and tracing potential energy surfaces of electronic excitations with specific character via their transition origins: application to oxirane Physical Chemistry Chemical Physics, (17): 12065-12079. 2015. 10.1039/c5cp01018g

Li, J. J.; Li, J. H.; Zhang, D. J.; Liu, C. B. Theoretical Explanation for How SO3H-Functionalized Ionic Liquids Promote the Conversion of Cellulose to Glucose Chemphyschem, (16): 3044-3048. 2015. 10.1002/cphc.201500424

Li, L.; Zhang, X. H.; Gong, S. D.; Zhao, H. X.; Bai, Y.; Li, Q. S.; Ji, L. The discussion of descriptors for the QSAR model and molecular dynamics simulation of benzimidazole derivatives as corrosion inhibitors Corrosion Science, (99): 76-88. 2015. 10.1016/j.corsci.2015.06.003

Li, L. C.; Matsuo, T.; Hashizume, D.; Fueno, H.; Tanaka, K.; Tamao, K. Coplanar Oligo(p-phenylenedisilenylene)s as Si=Si Analogues of Oligo(p-phenylenevinylene)s: Evidence for Extended pi- Conjugation through the Carbon and Silicon,pi-Frameworks Journal of the American Chemical Society, (137): 15026-15035. 2015. 10.1021/jacs.5b10113

Li, L. C.; Wang, W.; Peng, D.; Pan, R.; Tian, A. M. Investigation on the photodriven catalytic coupling reaction mechanism of p-aminothiophenol on the silver cluster Journal of Theoretical & Computational Chemistry, (14) 2015. 10.1142/s0219633615500194

Li, L. W.; Wu, C. J.; Wang, Z. Q.; Zhao, L. X.; Li, Z.; Sun, C. S.; Sun, T. M. Density functional theory (DFT) and natural bond orbital (NBO) study of vibrational spectra and intramolecular hydrogen bond interaction of L-ornithine-L-aspartate Spectrochimica Acta Part a-Molecular and Biomolecular Spectroscopy, (136): 338-346. 2015. 10.1016/j.saa.2014.08.153

Li, M. C.; Shih, T. W.; Li, Y. C.; Ma, J. Y.; Su, M. D. A Model Study on Molecular Properties and Mechanistic Investigations of P=C=E-14 Molecules European Journal of Inorganic Chemistry: 1795-1803. 2015. 10.1002/ejic.201500037

Li, M. J.; Diao, L.; Liao, X. F.; Kou, L.; Lu, W. C. DFT study on addition reaction mechanism of guanine-cytosine base pair with OH radical Journal of Physical Organic Chemistry, (28): 437-444. 2015. 10.1002/poc.3434

Li, P.; Niu, W. X.; Gao, T. Systematic analysis of structural and spectroscopic properties of neptunimine (HN=NpH2) and plutonimine (HN=PuH2) Journal of Molecular Modeling, (21) 2015. 10.1007/s00894-015-2856-1

Li, Q. Z.; Zheng, J. J.; Zhao, X. Azide addition to Sc-2@C-66: favorable activity on unsaturated linear triquinanes and dramatic reactivity difference compared with the free C-66 cage Physical Chemistry Chemical Physics, (17): 20485-20489. 2015. 10.1039/c5cp03737a

Li, Q. Z.; Zheng, J. J.; Zhao, X. Bingel-Hirsch Reaction on Sc-2@C-66: A Highly Regioselective Bond Neighboring to Unsaturated Linear Triquinanes Journal of Physical Chemistry C, (119): 26196-26201. 2015. 10.1021/acs.jpcc.5b08698

Li, Q. Z.; Zhuo, H. Y.; Li, H. B.; Liu, Z. B.; Li, W. Z.; Cheng, J. B. Tetrel-Hydride Interaction between XH3F (X = C, Si, Ge, Sn) and HM (M = Li, Na, BeH, MgH) Journal of Physical Chemistry A, (119): 2217-2224. 2015. 10.1021/jp503735u

Li, S. J.; Tang, H. B.; Wang, Y.; Zhu, Y. Y.; Fang, D. C.; Wei, D. H.; Tang, M. S. A DFT study on the competing mechanisms of PPh3-catalyzed 3+3 and 3+2 annulations between 5-acetoxypenta-2,3- dienoate and 1C,3O-bisnucleophiles Journal of Molecular Catalysis a-Chemical, (407): 137-146. 2015. 10.1016/j.molcata.2015.06.032

Li, S. T.; Chen, L. P.; Ning, X. J.; Guo, M.; Zhang, M. (1-x)Bi0.5Na0.5TiO3-xK(0.5)Na(0.5)NbO(3) ceramics with low coercive field: Preparation from hydrothermally synthesized precursor powders Ceramics International, (41): 195-204. 2015. 10.1016/j.ceramint.2014.08.058

Li, S. W.; Yuan, D. W.; Yu, A.; Czap, G.; Wu, R. Q.; Ho, W. Rotational Spectromicroscopy: Imaging the Orbital Interaction between Molecular Hydrogen and an Adsorbed Molecule Physical Review Letters, (114) 2015. 10.1103/PhysRevLett.114.206101

Li, T. P.; Taylor-Edinbyrd, K.; Kumar, R. A computational study of the effect of the metal organic framework environment on the release of chemically stored nitric oxide Physical Chemistry Chemical Physics, (17): 23403-23412. 2015. 10.1039/c5cp02926k

Li, W.; Chen, C. H.; Zhao, D. B.; Li, S. H. LSQC: Low Scaling Quantum Chemistry Program International Journal of Quantum Chemistry, (115): 641-646. 2015. 10.1002/qua.24831

Li, W. L.; Li, Y.; Xu, C. Q.; Wang, X. B.; Vorpagel, E.; Li, J. Periodicity, Electronic Structures, and Bonding of Gold Tetrahalides AuX4 (-) (X = F, CI, Br, I, At, Uus) Inorganic Chemistry, (54): 11157-11167. 2015. 10.1021/acs.inorgchem.5b01489

Li, X. H.; Cui, H. L.; Zhang, R. Z.; Zhang, X. Z. Theoretical investigation on the non-linear optical properties, vibrational spectroscopy and frontier molecular orbital of (E)-2-cyano-3-(3-hydroxyphenyl)acrylamide molecule Spectrochimica Acta Part a-Molecular and Biomolecular Spectroscopy, (137): 321-327. 2015. 10.1016/j.saa.2014.08.036

Li, X. H.; Yong, Y. L.; Cui, H. L.; Zhang, R. Z.; Zhang, X. Z. Theoretical investigation on vibrational spectra, first order hyperpolarizability and NBO analysis of 4-Phenylpyridinium hydrogen squarate Spectrochimica Acta Part a-Molecular and Biomolecular Spectroscopy, (147): 14-19. 2015. 10.1016/j.saa.2015.03.060

Li, X. H.; Zhang, R. Z.; Cui, H. L.; Yong, Y. L. Quantum-chemical studies of the structure and performance properties of 5-(1,2,4-triazol-C-yl)tetrazol-1-ols Chemistry of Heterocyclic Compounds, (51): 153-158. 2015. 10.1007/s10593-015-1673-x

Li, X. M.; Pan, Y. R.; Ji, J. Y.; Niu, Y. L.; Wang, Q. W. Synthesis, Crystal Structure and Theoretical Calculations of a Cadmium(II) Coordination Polymer Assembled by 5- Nitroisophthalic Acid and 1,3-Bis(imidazol-1-ylmethyl)-benzene Ligands Journal of Inorganic and Organometallic Polymers and Materials, (25): 1069-1076. 2015. 10.1007/s10904-015-0213-6

Li, X. P.; He, A. Q.; Huang, K.; Liu, H. Z.; Zhao, Y.; Wei, Y. J.; Xu, Y. Z.; Noda, I.; Wu, J. G. Two-dimensional asynchronous spectrum with auxiliary cross peaks in probing intermolecular interactions RSC Advances, (5): 87739-87749. 2015. 10.1039/c5ra16062f

Li, X. Y.; Geng, Z. D. Investigation into the metallophilic interaction in coinage-metal halides: an ab initio study of CMX (CM = Cu and Ag, X = F - I) Journal of Molecular Modeling, (21) 2015. 10.1007/s00894-015-2745-7

Li, Y.; Lin, Z. Y. Gold(III)-Catalyzed Intramolecular Cyclization of alpha-Pyrroles to Pyrrolopyridinones and Pyrroloazepinones: A DFT Study Organometallics, (34): 3538-3545. 2015. 10.1021/acs.organomet.5b00333

Li, Y.; Wang, L.; Huang, T. F.; Zhang, J. L.; He, H. Q. Catalytic Activity of a Series of Synthesized and Newly Designed Pyridinium-Based Ionic Liquids on the Fixation of Carbon Dioxide: A DFT Investigation Industrial & Engineering Chemistry Research, (54): 8093-8099. 2015. 10.1021/acs.iecr.5b01409

Li, Y. Q.; Feng, Y. T.; Sun, M. T. Photoinduced Charge Transport in a BHJ Solar Cell Controlled by an External Electric Field Scientific Reports, (5) 2015. 10.1038/srep13970

Li, Y. W.; Zhang, S. H.; Yu, J. B.; Wang, Q.; Sun, Q.; Jena, P. R. A new C=C embedded porphyrin sheet with superior oxygen reduction performance Nano Research, (8): 2901-2912. 2015. 10.1007/s12274-015-0795-x

Li, Z. J.; Wang, J.; Yu, Y. Q.; Li, G. X.; Ni, M. Y.; Zhang, J. Theoretical study of conformational effect on electronic structure and charge transfer in silabiphenyl system Computational and Theoretical Chemistry, (1052): 6-11. 2015. 10.1016/j.comptc.2014.11.011

Li, Z. Z.; Li, A. Y.; Ji, L. F. Theoretical Predictions of C-3v Symmetric Three-H-Bridged Noble Gas Compounds NgBeH(3)BeR, NgBeH(3)BR(+), and NgBH(3)BR(2+) Journal of Physical Chemistry A, (119): 8400-8413. 2015. 10.1021/acs.jpca.5b03976

Lian, P.; Wei, D. Q. An Application of QM/MM Simulation: The Second Protonation of Cytochrome P450 Advance in Structural Bioinformatics, (827): 311-324. 2015. 10.1007/978-94-017-9245-5_18

Lian, X.; Guo, W. L.; Liu, F. L.; Yang, Y.; Xiao, P.; Zhang, Y. H.; Tian, W. Q. DFT studies on Pt3M (M = Pt, Ni, Mo, Ru, Pd, Rh) clusters for CO oxidation Computational Materials Science, (96): 237-245. 2015. 10.1016/j.commatsci.2014.09.025

Liang, H. L.; Chai, B. J.; Chen, G. H.; Chen, W.; Chen, S.; Xiao, H. L.; Lin, S. J. Electric Field-driven Acid-base Transformation: Proton Transfer from Acid(HBr/HF) to Base(NH3/H2O) Chemical Research in Chinese Universities, (31): 418-426. 2015. 10.1007/s40242-015-4464-0

Liang, J. X.; Su, Q.; Wang, Y. B.; Geng, Z. Y. S(N)2 Reaction of IO- + CH3Cl: An Ab Initio and DFT Benchmark Study Bulletin of the Chemical Society of Japan, (88): 110-116. 2015. 10.1246/bcsj.20140194

Liang, J. X.; Su, Q.; Zheng, S. J.; Yu, J.; Geng, Z. Y. Computational comparison of reactions of CS2 with CHX center dot- (X = F, Cl, and Br). Do F, Cl, and Br substitutions effect differently? Journal of Theoretical & Computational Chemistry, (14) 2015. 10.1142/s0219633615500091

Liang, X. Q.; Zhou, J. J.; Zheng, Y.; Ma, F. Theoretical Studies on the Mechanism of the Azido-Tetrazole of Azido-s-triazine Natural Product Communications, (10): 269-272. 2015.

Liang, Y. H.; Gao, X. Z.; Li, N.; Zhang, X. H. Trapping N-5 rings and N-3 chains on the outer surface of fullerene C-60: a theoretical study Journal of Molecular Modeling, (21) 2015. 10.1007/s00894-015-2811-1

Liao, J. H.; Wu, T. H.; Chen, M. Y.; Chen, W. T.; Lu, S. Y.; Wang, Y. H.; Wang, S. P.; Hsu, Y. M.; Huang, Y. S.; Huang, Z. Y.; Lin, Y. C.; Chang, C. M.; Huang, F. Y.; Wu, S. H. The Comparative Studies of Binding Activity of Curcumin and Didemethylated Curcumin with Selenite: Hydrogen Bonding vs Acid-Base Interactions Scientific Reports, (5) 2015. 10.1038/srep17614

Liao, R. Z.; Siegbahn, P. E. M. Phosphate Hydrolysis by the Fe-2-Ca-3-Dependent Alkaline Phosphatase PhoX: Mechanistic Insights from DFT calculations Inorganic Chemistry, (54): 11941-11947. 2015. 10.1021/acs.inorgchem.5b02268

Lin, C. H.; Pursley, D.; Klein, J.; Teske, J.; Allen, J. A.; Rami, F.; Kohn, A.; Plietker, B. Non-decarbonylative photochemical versus thermal activation of Bu4N Fe(CO)(3)(NO) - the Fe-catalyzed Cloke-Wilson rearrangement of vinyl and arylcyclopropanes Chemical Science, (6): 7034-7043. 2015. 10.1039/c5sc02342d

Lin, H. S.; Lu, S. Y.; Huang, F. Y.; Wu, Y.; Su, W. L.; Wang, S. P. An Insight of the Results Provided by Color-Tuning Studies Made on Ir(III) Complexes: A pi-Neutral CF3 Group Viewed by Adjusting Energies of pi-type Molecular Orbitals Journal of the Chinese Chemical Society, (62): 939-943. 2015. 10.1002/jccs.201400271

Lin, T. J.; Lin, S. T. Theoretical study on the torsional potential of alkyl, donor, and acceptor substituted bithiophene: the hidden role of noncovalent interaction and backbone conjugation Physical Chemistry Chemical Physics, (17): 4127-4136. 2015. 10.1039/c4cp05379f

Linclau, B.; Peron, F.; Bogdan, E.; Wells, N.; Wang, Z.; Compain, G.; Fontenelle, C. Q.; Galland, N.; Le Questel, J. Y.; Graton, J. Intramolecular OH center dot center dot center dot Fluorine Hydrogen Bonding in Saturated, Acyclic Fluorohydrins: The gamma-Fluoropropanol Motif Chemistry-a European Journal, (21): 17808-17816. 2015. 10.1002/chem.201503253

Linden, M. M.; Reisenauer, H. P.; Gerbig, D.; Karni, M.; Schafer, A.; Muller, T.; Apeloig, Y.; Schreiner, P. R. Preparation of a Silanone through Oxygen Atom Transfer to a Stable Cyclic Silylene Angewandte Chemie-International Edition, (54): 12404-12409. 2015. 10.1002/anie.201501844

Ling, L.; Liu, K.; Li, X. Q.; Li, Y. X. General Reaction Mode of Hypervalent Iodine Trifluoromethylation Reagent: A Density Functional Theory Study ACS Catalysis, (5): 2458-2468. 2015. 10.1021/cs501892s

Ling, Y. F.; Ren, X. L.; Lai, W. P.; Luo, J. 4,4,8,8-Tetranitroadamantane-2,6-diyl Dinitrate: A High-Density Energetic Material European Journal of Organic Chemistry: 1541-1547. 2015. 10.1002/ejoc.201403449

Liu, C.; Wilson, A. K. Cleavage of the beta-O-4 linkage of lignin using group 8 pincer complexes: A DFT study Journal of Molecular Catalysis a-Chemical, (399): 33-41. 2015. 10.1016/j.molcata.2015.01.013

Liu, C. C.; Liu, Q. L.; Wu, Z. Y.; Chen, Y. C.; Xie, H. J.; Lei, Q. F.; Fang, W. J. Mechanistic insights into small molecule activation induced by ligand cooperativity in PCcarbeneP nickel pincer complexes: a quantumchemistry study Journal of Molecular Modeling, (21) 2015. 10.1007/s00894-015-2792-0

Liu, C. C.; Zeng, Y. L.; Li, X. Y.; Meng, L. P.; Zhang, X. Y. A comprehensive analysis of P center dot center dot center dot pi pnicogen bonds: substitution effects and comparison with Br center dot center dot center dot pi halogen bonds Journal of Molecular Modeling, (21) 2015. 10.1007/s00894-015-2697-y

Liu, C. G.; Liu, S.; Zheng, T. Computational Study of Metal-Dinitrogen Keggin-Type Polyoxometalate Complexes (PW11O39MN2)-N-II) (5-) (M = Ru, Os, Re, Ir): Bonding Nature and Dinitrogen Splitting Inorganic Chemistry, (54): 7929-7935. 2015. 10.1021/acs.inorgchem.5b001002

Liu, H. J.; Landis, C.; Raynaud, C.; Eisenstein, O.; Tilley, T. D. Donor-Promoted 1,2-Hydrogen Migration from Silicon to a Saturated Ruthenium Center and Access to Silaoxiranyl and Silaiminyl Complexes Journal of the American Chemical Society, (137): 9186-9194. 2015. 10.1021/jacs.5b05571

Liu, J. B.; Shi, Y.; Tang, S. S.; Jin, R. F. Theoretical and experimental research on the self-assembled system of molecularly imprinted polymers formed by salbutamol and methacrylic acid Journal of Separation Science, (38): 1065-1071. 2015. 10.1002/jssc.201401309

Liu, K.; Korchowiec, J.; Aoki, Y. Intermediate Electrostatic Field for the Generalized Elongation Method Chemphyschem, (16): 1551-1556. 2015. 10.1002/cphc.201402901

Liu, K.; Orimoto, Y.; Aoki, Y. Theoretical investigation of the pressure-induced insulator-to-metal-to-insulator transitions in one-dimensional bis(dimethylglyoximato) platinum(II), Pt(dmg)(2) Polyhedron, (87): 141-146. 2015. 10.1016/j.poly.2014.11.013

Liu, M. X.; Cai, M. Y.; Li, Q. Z.; Li, W. Z.; Cheng, J. B. Synergistic and diminutive effects between halogen bond and lithium bond in complexes involving aromatic compounds Journal of Molecular Modeling, (21) 2015. 10.1007/s00894-015-2809-8

Liu, Q. Z.; Wang, Y.; Qiu, L.; Wang, T. F.; Luo, S. N.; Yuan, H. L.; Lin, J. G. Theoretical studies on the structural, spectroscopic, thermodynamic, and electronic properties of zoledronic acid Journal of Structural Chemistry, (56): 1313-1324. 2015. 10.1134/s0022476615070124

Liu, X. H.; Li, S. Y.; Wang, D. X.; Ma, Y.; Liu, X. Y.; Ning, M. M. Theoretical study on the structure and cation-anion interaction of triethylammonium chloroaluminate ionic liquid Computational and Theoretical Chemistry, (1073): 67-74. 2015. 10.1016/j.comptc.2015.09.012

Liu, X. J.; Sun, X.; Xu, X. J.; Sun, P. Growth mechanism, electronic spectral investigation and molecular orbital studies of L-prolinium phosphate Spectrochimica Acta Part a-Molecular and Biomolecular Spectroscopy, (150): 470-475. 2015. 10.1016/j.saa.2015.06.004

Liu, X. J.; Xu, X. J.; Zhang, C. W. Interface morphology and DFT computation of L-valinium fumarate Spectrochimica Acta Part a-Molecular and Biomolecular Spectroscopy, (136): 162-167. 2015. 10.1016/j.saa.2014.08.105

Liu, Y. M.; Junk, T.; Liu, Y. C.; Tzeng, N. F.; Perkins, R. Benchmarking quantum mechanical calculations with experimental NMR chemical shifts of 2-HADNT Journal of Molecular Structure, (1086): 43-48. 2015. 10.1016/j.molstruc.2015.01.007

Liu, Y. M.; Liu, Y. C.; Murru, S.; Tzeng, N. F.; Srivastava, R. S. Quantum mechanics study of repulsive pi-pi interaction and flexibility of phenyl moiety in the iron azodioxide complex Journal of Molecular Structure, (1097): 226-230. 2015. 10.1016/j.molstruc.2015.05.027

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Liu, Y. Z.; Yuan, K.; Yuan, Z.; Zhu, Y. C.; Zhao, X. Theoretical exploration of pnicogen bond noncovalent interactions in HCHO...PH2X (X=CH3, H, C6H5, F, Cl, Br, and NO2) complexes Journal of Chemical Sciences, (127): 1729-1738. 2015. 10.1007/s12039-015-0933-8

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