Papers recently cited Multiwfn are shown below, the indices are sorted according to publication date. To check list of old publications that cited Multiwfn please click: citedby.txt

Pdf files of all papers cited Multiwfn until Mar 14, 2016 can be downloaded here (1010 papers): http://pan.baidu.com/s/1eQTU9cY



1651 Hanni Wu, Tengying Ma, Caixia Wu, et al., Effect of polyoxometalate in organic-inorganic hybrids on charge transfer and absorption spectra towards sensitizers, Dyes Pigments (2017) http://www.sciencedirect.com/science/article/pii/S0143720816312451

1652 Beibei Xu, Yuanzuo Li, Peng Song, et al., Photoactive layer based on T-shaped benzimidazole dyes used for solar cell: from photoelectric properties to molecular design, Sci. Rep. (2017) http://www.nature.com/articles/srep45688

1653 Luís Pinto da Silva, Carla M. Magalhães, Diana M.A. Crista, Joaquim C G Esteves da Silva, Theoretical modulation of singlet/triplet chemiexcitation of chemiluminescent imidazopyrazinone dioxetanone via C8-substitution, Photochem. Photobiol. Sci. (2017) http://pubs.rsc.org/en/content/articlehtml/2017/pp/c7pp00012j

1654 Xue Li, Yanyan Zhu, Chunmei Liu, et al., Molecular recognition of cyclodecapeptides to ibuprofen and naproxen enantiomers: a theoretical study, Struct. Chem. (2017) http://link.springer.com/article/10.1007/s11224-017-0929-8

1655 Y. Wang, X. Li, Y. Zeng, et al., Theoretical insights into the π-hole interactions in the complexes containing triphosphorus hydride (P3H3) and its derivatives, Acta Cryst. B73, 195 (2017) http://scripts.iucr.org/cgi-bin/paper?xm5001

1656 Jin Lin, Renqing Lü, Chongchong Wu, et al., A density functional theory study on the interactions between dibenzothiophene and tetrafluoroborate-based ionic liquids, J. Mol. Model., 23, 145 (2017) http://link.springer.com/article/10.1007/s00894-017-3310-3

1657 Chao Yan, Ying Ren, Jian-Feng Jia, Hai-Shun Wu, Mechanism of the chemical fixation of carbon dioxide with 2-aminobenzonitrile catalyzed by cesium carbonate: A computational study, Mol. Catal., 432, 172 (2017) http://www.sciencedirect.com/science/article/pii/S2468823117300731

1658 Fangyuan Chen, Ning Qu, Qunyan Wu, et al., Structures and Uranium-Uranium Multiple Bond of Binuclear Divalent Uranium Complex of Pyrrolic Schiff-base Macrocycle: a Relativistic DFT Probe, Acta Chim. Sin. (2017) http://sioc-journal.cn/Jwk_hxxb/CN/abstract/abstract345998.shtml

1659 Dongsheng Zhang, Jingjing Liu, Teng Wang, Liping Sun, Why does β-cyclodextrin prefer to bind nucleotides with an adenine base rather than other 2′-deoxyribonucleoside 5′-monophosphates? J. Mol. Model., 23, 149 (2017) http://link.springer.com/article/10.1007/s00894-017-3325-9

1660 Zhifeng Lin, Tian Lu, Xun-Lei Ding, A theoretical investigation on doping superalkali for triggering considerable nonlinear optical properties of Si12C12 nanostructure, J. Comput. Chem. (2017) http://onlinelibrary.wiley.com/doi/10.1002/jcc.24796/abstract

1661 A. Mehranfar, M. Izadyar, Theoretical evaluation of N-alkylcarbazoles potential in hydrogen release, Int. J. Hyd. Ene. (2017) http://www.sciencedirect.com/science/article/pii/S0360319917309163

1662 Gang Han, Rui-jun Gou, Fu-de Ren, et al., Theoretical investigation into the influence of molar ratio on binding energy, mechanical property and detonation performance of 1,3,5,7-tetranitro-1,3,5,7-tetrazacyclo octane (HMX)/1-methyl-4,5-dinitroimidazole (MDNI) cocrystal explosive, Comput. Theor. Chem., 1109, 27 (2017) http://www.sciencedirect.com/science/article/pii/S2210271X17301779

1663 Chenhai Song, Yueying Chu, Meng Wang, et al., Cooperativity of adjacent Brønsted acid sites in MFI zeolite channel leads to enhanced polarization and cracking of alkanes, J. Catal., 349, 163 (2017) http://www.sciencedirect.com/science/article/pii/S0021951717300027

1664 Nabi Javadi, Mostafa Najafi, Sirous Yourdkhani, On the role of substituent in noncovalent functionalization of graphene and organophosphor recognition: IQA and SAPT perspective, Int. J. Quantum Chem (2017) http://onlinelibrary.wiley.com/doi/10.1002/qua.25379/full

1665 Maria, Javed Khattak, Ralf Ludwig, Khurshid Ayub, NANO-CAGES Phosphides or nitrides for better NLO properties? A detailed comparative study of alkali metal doped nano-cages, Mater. Res. Bull. (2017) http://www.sciencedirect.com/science/article/pii/S0025540816321420

1666 Geon Hyeong Lee, Young Sik Kim, Content loaded within last 14 days Diphenylsulphone-Based Highly Efficient Blue Thermally Activated Delayed-Fluorescence Emitter, J. Nanosci. Nanotech., 17, 5784 (2017) http://www.ingentaconnect.com/contentone/asp/jnn/2017/00000017/00000008/art00104

1667 Bobo Cao, Jiuyao Du, Ziping Cao, et al., DFT study on the dissolution mechanisms of α-cyclodextrin and chitobiose in ionic liquid, Carbohyd. Polym. (2017) http://www.sciencedirect.com/science/article/pii/S0144861717303855

1668 Qing-Qing Pan, Shuang-Bao Li, Yong Wu, et al., Theoretical Design of Three-Dimensional Non-fullerene Acceptor Materials Based on Arylenediimide Unit towards High Efficiency Organic Solar Cells, New J. Chem. (2017) http://pubs.rsc.org/is/content/articlelanding/2017/nj/c6nj03932d#!divAbstract

1669 Mrinal Kanti Si, Anik Sen, Bishwajit Ganguly, Exploiting hydrogen bonding interactions to probe smaller linear and cyclic diamines binding with G-quadruplexes: A DFT and Molecular Dynamics Study, Phys. Chem. Chem. Phys. (2017) http://pubs.rsc.org/is/content/articlehtml/2017/cp/c7cp00472a

1670 Yuyu Pan, Jing Huang, Weijun Li, et al., Theoretical investigation of high-efficiency organic electroluminescent material: HLCT state and hot exciton process, RSC Adv., 7, 19576-19583 (2017) http://pubs.rsc.org/en/content/articlehtml/2017/ra/c7ra01270e

1671 Venugopal Thanikachalam, Elayaperumal Sarojpurani, Jayaraman Jayabharathi, Interfacial Charge-Transfer Process in Nanosemiconductor-N-benzylpiperidine phenanthroimidazole (BDPI)-Metal Heterostructure: A Combined Experimental and Theoretical Studies of BDPI-(FeO)n composites, J. Photochem. Photobiol. A (2017) http://www.sciencedirect.com/science/article/pii/S1010603017301326

1672 Pin-Wen Huang, Cong-Zhi Wang, Zhi-Fang Chai, Wei-Qun Shi, A Theoretical study on geometry, bonding nature, and stability of several anhydrous and hydrated In(III), Gd(III) and Yb(III) complexes in liquid scintillator solvents, Inorg. Chim. Acta (2017) http://www.sciencedirect.com/science/article/pii/S0020169317303110

1673 Cemal Parlak, Özgür Alver, A density functional theory investigation on amantadine drug interaction with pristine and B, Al, Si, Ga, Ge doped C60 fullerenes, Chem. Phys. Lett. (2017) http://www.sciencedirect.com/science/article/pii/S0009261417303470

1674 Yachao Wang, Feipeng Wang, Jian Li, et al., Molecular Structure and Electronic Properties of Triolein Molecule under an External Electric Field Related to Streamer Initiation and Propagation, Energies, 10, 510 (2017) http://www.mdpi.com/1996-1073/10/4/510/htm

1675 B.S. Arun Sasi, A.R. Twinkle, C. James, Characteristics of the molecular electron density, delocalization effect and hydrogen bonding interaction of nitroxoline, J. Mol. Struct., 1141, 524 (2017) http://www.sciencedirect.com/science/article/pii/S0022286017304039

1676 Zhiyuan Zhang, Wanrun Jiang, Bo Wang, Zhigang Wang, Quantitative contribution of molecular orbitals to hydrogen bonding in a water dimer: electron density projected integral (EDPI) analysis, Chem. Phys. Lett. (2017) http://www.sciencedirect.com/science/article/pii/S0009261417303585

1677 Chong Wang, Chen Guo, The noble gases adsorption on boron-rich boron nitride nanotubes: A theoretical investigation, Superlatt. Microstruct., 107, 97 (2017) http://www.sciencedirect.com/science/article/pii/S0749603617308728

1678 Peng Jin, Le Yang, Chang Liu, et al., Computational prediction of the endohedral metalloborofullerenes Tin@B40 (n = 1, 2), Theoret. Chem. Acc. (2017) http://link.springer.com/article/10.1007/s00214-017-2087-x

1679 Qing Ma, Tao Jiang, Yu Chi, et al., A novel multi-nitrogen 2,4,6,8,10,12-hexanitrohexaazaisowurtzitane based energetic cocrystal with 1-methyl-3,4,5-trinitropyrazole as a donor: experimental and theoretical investigations of intermolecular interactions, New J. Chem. (2017) http://pubs.rsc.org/en/content/articlelanding/2017/nj/c6nj03976f#!divAbstract

1680 Jing Wang, Jing Lu, Jingping Zhang, Tuning the electronic and optical properties of diphenylsulphone based thermally activated delayed fluorescent materials via structural modification: A theoretical study, Dys Pigments, 143, 42 (2017) http://www.sciencedirect.com/science/article/pii/S0143720816306015

1681 Caio L. Firme, Norberto K.V. Monteiro, Sérgio R.B. Silva, QTAIM and NCI analysis of intermolecular interactions in steroid ligands binding a cytochrome P450 enzyme – Beyond the most obvious interactions, Comput. Theor. Chem., 1111, 40 (2017) http://www.sciencedirect.com/science/article/pii/S2210271X17301949

1682 Rui-Fang Lan, Yun-Fan Yang, Yan-Zhen Ma, Yong-Qing Li, The theoretical study of excited-state intramolecular proton transfer of 2,5-bis(benzoxazol-2-yl)thiophene-3,4-diol, Spectrochim. Acta A (2017) http://www.sciencedirect.com/science/article/pii/S138614251730286X

1683 Mehdi D. Esrafili, Parisasadat Mousavian, Unusual cooperativity effects between halogen bond and donor-acceptor interactions: The role of orbital interaction, Chem. Phys. Lett. (2017) http://www.sciencedirect.com/science/article/pii/S0009261417303755

1684 Huijuan Yuan, Songyan Feng, Keke Wen, et al., A quantum-chemical insight into the tunable fluorescence color and distinct photoisomerization mechanisms between a novel ESIPT fluorophore and its protonated form, Spectrochim. Acta A (2017) http://www.sciencedirect.com/science/article/pii/S1386142517302925

1685 Papiya Parbat, Alka Devi, Vikas D. Ghule, Computational assessment of nitrogen-rich peracids: a family of peroxide-based energetic materials, RSC Adv., 7, 21585 (2017) http://pubs.rsc.org/en/Content/ArticleLanding/2017/RA/C7RA02201H#!divAbstract

1686 Huili Xu, Jianbo Cheng, Xin Yang, et al., Interplay between the σ-tetrel bond and σ-halogen bond in PhSiF3⋯4-iodopyridine⋯N-base, RSC Adv., 7, 21713 (2017) http://pubs.rsc.org/en/content/articlehtml/2017/ra/c7ra02068f

1687 Wenyuan Huang, Javix Thomas, Wolfgang Jaeger, Yunjie Xu, Tunnelling and barrier-less motions in the 2-fluoroethanol-water complex: a rotational spectroscopic and ab initio study, Phys. Chem. Chem. Phys. (2017) http://pubs.rsc.org/-/content/articlehtml/2017/cp/c7cp01666b

1688 Vojtech Vargaa, Karel Macha, Jiří Pinkas, et al., Synthesis, structure, spectral properties and theoretical studies of two half-sandwich titanium-complexes with adamantoxy ligands, J. Mol. Struct., 1142, 248 http://www.sciencedirect.com/science/article/pii/S002228601730515X

1689 Mehdi D. Esrafili, Asma Sadr-Mousavi, Modulating of the pnicogen-bonding by a H⋯π interaction: Investigation of substituent, cooperativity and solvent effects, J. Mol. Graph. Model. (2017) http://www.sciencedirect.com/science/article/pii/S109332631730058X

1690 Ling Lin, Dong-Hui Chen, Rongmin Yu, et al., Photo- and electro-luminescence of three TADF binuclear Cu(I) complexes with functional tetraimine ligands, http://pubs.rsc.org/en/content/articlehtml/2017/tc/c7tc00443e