Multiwfn

Multiwfn -- A Multifunctional Wavefunction Analyzer
Programmed by Tian Lu (School of Chemical and Biological Engineering, University of Science and Technology Beijing, Beijing, China)
Bug reporting, any question or recommend please contact: Sobereva@sina.com

Download link of Version 3.1 (Last update: 2013-May-18)

Software manual (including tutorials in Chapter 4): Manual_3.1.pdf

Excutable file for Windows: Multiwfn_3.1_bin_win.rar

Excutable file for Linux: Multiwfn_3.1_bin_linux.zip

Note: For beginners, it is strongly suggested to use Windows version. A few functions of Linux version are limited, and users may need to install some dynamical libraries by themselves in order to run Linux version.

Source code for Windows (Including all files needed by compiling under Intel Visual Fortran 12.0.0 or CVF6.5) Multiwfn_3.1_src_win.rar
Source code for Linux (Including all files needed by compiling under Intel Fortran compiler 12.1.0) Multiwfn_3.1_src_linux.zip

To download older version, click "Downloads" tab and select corresponding version at righthand side.

A slideshow to briefly introduce Multiwfn 3.0: An introduction to Multiwfn 3.0.ppt (Some features of version 3.1 are involved)
An introductory paper on Multiwfn 2.1.2, see J. Comp. Chem., 33 ,580-592 http://onlinelibrary.wiley.com/doi/10.1002/jcc.22885/abstract*

Recent update history

For full update history since version 2.0.1, see UpdateHistory.txt

Version 3.1 (2013-May-18)
NEW FUNCTIONS:
*The code of CDA module has been significantly rewritten, now infinite number of fragments can be defined. An example of analyzing more than two fragments system is given in section 4.16.3 of the manual.
*By newly added option 7 in subfunction -5 of topology analysis module, real space functions can be calculated along topology paths
*Option 11 and 12 are added to post-process interface of quantitative molecular surface analysis module, by which the surface properties on local surface of each atom or user-defined fragment can be obtained. See Section 4.12.3 of the manual for example.
*Via newly added function 1 in main function 200, reduced density gradient method now can be used to analyze weak interaction in fluctuation environment (e.g. molecular dynamics trajectory). The theory was proposed in J. Chem. Theory Comput., 9, 2226. See Section 3.200.1 of the manual for detail.
BUG FIXED:
*Fixed a fatal bug introduced in 3.0.1 version, which makes all negative values become zero during output of cube data.

Version 3.0.1 (2013-May-5)
NEW FUNCTIONS:
*Becke atomic charge (option 10 in main function 7) now is accompanied by atomic dipole moment correction, which will make the Becke charges have better electrostatic potential reproducibility and can exactly reproduce molecular dipole moment. Meanwhile, users are allowed to adjust atomic radii used for calculating Becke charges.
*Orbital overlap matrix in basins now can be outputted by option 6 in basin analysis module.
*Function 23 is added into main function 100, see manual section 3.100.23 for detail. This function is very similar to the function used to fit ESP charge, but the real space function to be fitted is not limited to ESP, for example you can fit average local ionization energy or even Fukui function distributed on molecular surface to atomic values.
*By main function 5, the real space functions for a set of points now can be simultaneously calculated. See the end of Section 3.6 for detail.
*Function 24 is added to main function 100, which is designed to faciliate calculating NICS_ZZ for non-planar system, see Section 3.100.24 for detail.
*Molden input file (.molden) generated by Molpro, deMon2k, ORCA (up to f angular moment) and BDF is supported. See Section 2.5 for detail.
*Function 21 in main function 100 is significantly extended, aside from geometry/mass-weighted center, many data such as moments of inertia tensor, rotational constant, minimum/maximum distance, radius of gyration and so on can be calculated for specific set of atoms, see Section 3.100.21 for detail. "molgeominfo" parameter is removed from settings.ini, since now this function can do the same thing.
IMPROVEMENTS AND CHANGES:
*When drawing DOS graph, now by default a vertical dahsed line is drawn to highlight the position of HOMO level. Option 8 is added to the module to switch the unit of X-axis between a.u. and eV. In the post-process menu, option 16 is added to set the texts in the legends.
*The speed of plotting PDOS and OPDOS for large system is significantly improved.
*The format outputted by option 7 at post-process interface of main function 12 is slightly changed, see manual.
*Subfunction 11 to 15 of main function 6 are merged as subfunction 11.
*Some interfaces used to define fragment (main function -3 and -4, as well as option -1 in bond analysis module) become much more easier to use than before.
BUG FIXED:
*Some trivial bugs have been fixed, thanks Arne Wagner for reporting.
*When outputting cube file, the values <=1E-99 will be automatically cleaned to avoid format compatibility problem.
*Fixed small bugs in bond order calculation, meanwhile optimized memory usage.

Version 3.0 (First release: 2013-Mar-24 Last update: 2013-Mar-26)
NEW FUNCTIONS:
*Basin analysis is supported as main function 17. This function is very powerful, high-efficient and flexible. For any real space function, attractors can be located, and corresponding basins can be generated and integrated. The grid data calculated by other main functions of Multiwfn (e.g. Fukui function, electron density difference) and the data loaded from cube/.grd file can also be used to define the attractors and basins. Attractors and basins can be directly visualized or be exported as .pdb/.cub file. Electronic multipole moments, localization index and delocalization index can be calculated in the generated basins. The theory, algorithm and usage of the basin analysis module are introduced in Section 3.20 of the manual, five practical examples are given in Section 4.17.
IMPROVEMENTS AND CHANGES:
*Multi-center bond order analysis (option 2 in main function 9) was extended to up to 10 centers.
*For the users using 64bit Windows system and whose machine has more than 2GB physical memory, now Multiwfn can process larger system without crashing.
*When showing all properties at a point (main function 1 or option 7 in main function 2), the ellipticity of electron density is outputted simultaneously.
*The memory requirement for storing grid data is reduced by as high as 3/4, that means now you can use Multiwfn process much larger grid data.
*(2013-Mar-26 update) function 5 is added to basin analysis module, which uses multi-level refinement method to improve the integration accuracy in the region close to nuclei, and hence very suitable for integrating source function, which varies very fast near nuclei.

Introduction

Multiwfn is a free, open-source, user-friendly, powerful and flexible program, aims for general wavefunction analysis, current version is running on Windows (32/64bit Windows XP/Vista/7/8) and 64bit Linux platform. The latest version can be downloaded at Multiwfn website http://multiwfn.codeplex.com without registering. Multiwfn accepts several kinds of files as wavefunction input: .wfn/.wfx (Conventional / Extended PROAIM wavefunction file), .molden (Molden input file), .31~.40 (NBO plot file), .fch (Gaussian formatted check file). Other file types such as Gaussian .cub file, DMol3 .grd file, .pdb, .xyz file and plain text file are acceptable for specific functions.

Special points of Multiwfn
- (1) Comprehensive functions. Almost all of the most important wavefunction analysis methods (except for NBO methods) are supported by Multiwfn.
- (2) Very user-friendly. Multiwfn is designed as an interactive program, prompts shown in each step clearly instructs users what should do next, Multiwfn also never print obscure messages, hence there is no any barrier even for beginners. Besides, there are more than fifty tutorials in the manual, which would be very helpful for new users.
- (3) High efficiency. The code of Multiwfn is substantially optimized. Most parts are parallelized by OpenMP technology. For time-consuming tasks, the efficiency of Multiwfn exceeds analogous programs significantly. Meanwhile, the memory requirement is very low.
- (4) Results can be visualized directly. A high-level graphical library DISLIN is invoked internally and automatically by Multiwfn for visualizing results, most of plotting parameters are controllable in an interactive interface. Thus the procedure of wavefunction analysis is remarkably simplified, especially for studying distribution of real space functions.

Basic functions of Multiwfn
- 1) Showing molecular structure and viewing orbitals (MO, NBO, natural orbital, etc.).
- 2) Outputting all supported real space function at a point.
- 3) Outputting real space function in a line and plot it as curve map.
- 4) Outputting real space function in a plane and plot it as graph. Supported graph types include filled-color map, contour map, relief map (with/without projection), gradient map, vector field map.
- 5) Outputting real space function in a spatial scope, data can be exported to Gaussian-type grid file (.cub) and can be visualized as isosurface.
- 6) For the calculation of real space functions in one-, two- and three-dimensions, user can define the operations between the data generated from multiple wavefunction files. Therefore one can calculate and plot such as Fukui function, dual descriptor and density difference very easily. Meanwhile promolecule and deformation properties for all real space functions can be calculated directly.
- 7) Topology analysis for electron density (AIM analysis), Laplacian, ELF/LOL etc. Critical points and gradient paths can be searched and visualized in terms of 3D or plane graph. Interbasin surfaces can be drawn. Values of real space functions can be calculated at critical points or along topology paths.
- 8) Checking and modifying wavefunction. For example print orbital and basis function information, manually set orbital occupation number and type, translate and duplicate system, discard wavefunction information from specified atoms.
- 9) Population analysis. Hirshfeld, VDD, Mulliken, Löwdin, Modified MPA (including three methods: SCPA, Stout & Politzer, Bickelhaupt), Becke, ADCH (Atomic dipole moment corrected Hirshfeld), CHELPG and Merz-Kollmann methods are supported.
- 10) Orbital composition analysis. Mulliken, Stout & Politzer, SCPA, Hirshfeld and natural atomic orbital (NAO) methods are supported to obtain orbital composition.
- 11) Bond order analysis. Mayer bond order, multi-center bond order (up to 10-centers), Wiberg bond order in Löwdin orthogonalized basis and Mulliken bond order are supported. Mayer and Mulliken bond order can be decomposed to orbital contributions.
- 12) Plotting Total/Partial/Overlap population density-of-states (DOS).
- 13) Plotting IR/Raman/UV-Vis/ECD/VCD spectrum. Abundant parameters (broadening function, FWHM, etc.) can be determined by users.
- 14) Quantitative analysis of molecular surface. Surface properties such as surface area, enclosed volume, average value and std. of mapped functions can be computed for the whole molecular surface or for local surface; local minima and maxima of mapped functions on the surface can be located.
- 15) Processing grid data (can be loaded from .cub/.grd or generated by Multiwfn). User can perform mathematical operations on grid data, set value in certain range, extract data in specified plane, plot integral curve, etc.
- 16) Adaptive natural density partitioning (AdNDP) analysis. The interface is interactive and the AdNDP orbitals can be visualized directly.
- 17) Analyzing real space functions in fuzzy atomic spaces (defined by Becke or Hirshfeld). Integral of selected real space function in atomic spaces or in overlap regions of atomic spaces, atomic multipole moments, atomic overlap matrix (AOM), localization and delocalization index (DI), condensed linear response kernel, multi-center DI, as well as four aromaticity indices, namely FLU, FLU-pi, PDI and PLR can be computed.
- 18) Charge decomposition analysis (CDA) and extended CDA analysis. Orbital interaction diagram can be plotted. Infinite number of fragments can be defined.
- 19) Basin analysis. Attractors can be located for any real space function, corresponding basins can be generated and visualized at the same time. Any real space function can be integrated in the generated basins. Electric multipole moments, orbital overlap matrix, localization index and delocalization index can be calculated for the basins.
- 20) Other useful functions or utilities involved in quantum chemistry analyses: Weak interaction analysis for fluctuation environment; plotting scatter map for two functions in specific spatial scope; integrating a real space function in the whole space by Becke's multi-center method; evaluating overlap integral between alpha and beta orbital; monitoring SCF convergence process; generating Gaussian input file with initial guess from converged wavefunction or multiple fragment wavefunctions; calculating van der Waals volume; analyzing charge-transfer; calculating HOMA and Bird aromaticity indices; calculating LOLIPOP; calculating intermolecular orbital overlap, Yoshizawa's electron transport route analysis, etc.

The real space functions supported by Multiwfn
- 1 Electron density
- 2 Gradient norm of electron density
- 3 Laplacian of electron density
- 4 Value of orbital wavefunction
- 5 Electron spin density
- 6 Hamiltonian kinetic K(r)
- 7 Lagrangian kinetic G(r)
- 8 Electrostatic potential from nuclear / atomic charges
- 9 Electron localization function (ELF) defined by Becke and the one defined by Tsirelson
- 10 Localized orbital locator (LOL) defined by Becke and the one defined by Tsirelson
- 11 Local information entropy
- 12 Total electrostatic potential (ESP)
- 13 Reduced density gradient (RDG)
- 14 Reduced density gradient with promolecular approximation
- 15 Sign(lambda2)*rho (The product of the sign of the second largest eigenvalue of electron density Hessian matrix and electron density)
- 16 Sign(lambda2)*rho with promolecular approximation
- 17 Exchange-correlation density, correlation hole and correlation factor
- 18 Average local ionization energy
- 19 Source function
- 20 Many other useful functions, such as potential energy density, electron energy density, shape function and local temperature.

Multiwfn also reserves a custom function, whose code can be easily filled by users to extend the function of Multiwfn.

Citing & Donating Multiwfn

If Multiwfn is involved in your paper, please cite as: Tian Lu, Feiwu Chen, J. Comp. Chem. 33, 580-592 (2012)
If quantitative molecular surface analysis module of Multiwfn is involved, also citing this paper would be appreciated: J. Mol. Graph. Model., 38, 314-323 (2012)

Multiwfn will be free-of-charge and open-source forever for academic users. The one of the best ways to support me to further develope and maintain Multiwfn is to cite these papers.

Besides, if you like this program very much and you would like to make a donation via ZhiFuBao (支付宝), please visit https://me.alipay.com/multiwfn. Optionally, after donating you can send your name to me by E-mail, then your name will be presented on the contributor list. Any amount of donation is accepted and would be greatly appreciated by the developer.

Discussion zone

http://emuch.net/bbs/forumdisplay.php?fid=290&type=997
Note that this forum needs register (at http://emuch.net/bbs/register.php). Non-chinese speaking users are welcome to discuss in English.

Examples

The graphs below are generated by Multiwfn directly, any other external programs are not required, only the file carrying wavefunction information is needed as input.

　

The 0.08 isosurface of two natural bond orbitals (NBO) of NH2COH, the first one is lone pair of nitrogen, the second one is anti-bonding orbital between carbon and oxygen. The secondary perturbation energy due to their interaction reached about 60kcal/mol.

Contour map of the two NBOs shown above, the drawing plane is perpendicular to molecular plane and passed through both carbon and nitrogen atoms.

Critical points and bond paths of electron density of imidazole - magnesium porphyrin complex. Some of interbasin surfaces are shown by yellow surfaces.

(3, -3) and (3,-1) critical points and corresponding topology path of ELF of pyrazine. The purple spheres beside nitrogen atoms reveal the position of lone pairs, while the purple spheres between each two atoms shows that electrons are highly localized in the covalent bond regions.

Spin density in the line defined by carbon and oxygen nuclei of triplet state methanamide.

Color-filled map of gradient norm of electron density of benzene, the black points at the center of chemical bonds are bond critical points (3,-1) in AIM theory.

benzene(grad_z0).jpg

Localized orbital locator (LOL) map of a small part of graphene, isovalue of the contour line is 0.5. The wavefunction of graphene primitive cell is calculated by PBC function of Gaussian, then Multiwfn is used to extend the wavefunction to periodic plane.

Contour map of electrostatic potential of ClF3 in molecular plane, crimson and black lines correspond to positive and negative part respectively. The bold blue line shows the van der Waals surface (electron density=0.001, which is defined by Bader)

Gradient vector field with contour lines of electron density of uracil in molecular plane

Filled color relief map with projection map of ELF (Electron localization function) of Li6 cluster

The 0.5 isosurface of reduced density gradient (RDG) of phenol dimer. The regions enclosed by the surfaces shows the region where the weak interactions are present. The spatial scope of data is shown by blue framework.

phenoldimer_RDG=0.5.jpg

Gradient map of electron density with contour lines of magnesium porphyrin. Brown, blue, and orange circles denote (3,-3), (3,-1) and (3,+1) critical points respectively, deep brown lines depict bond paths, deep blue lines reveals interbasin path.

Deformation electron density map of magnesium porphyrin, the solid lines represent the region in which electron density increased during chemical bond formation, the dash lines represent the region that density decreased.

Total / Partial / Overlap density-of-state (DOS) map of ferrocene. For clarity, isosurfaces of corresponding molecular orbitals were appended on the graph by external tools.

Minima (blue spheres) and maxima (red spheres) of average local ionization energy on van der Waals surface of phenol. The location of minima above and below the conjugated ring perfectly explained the effect of hydroxyl as a ortho-para directing group. Minimum 8 (at back) and 9 correspond to the easily polarized lone pair of oxygen.

Deformation density map during pushing two hydrogens with like-spin electron together (please refresh the page if the anime cannot be properly played). To draw the anime, generate wavefunction files of each step first, then write a script to invoke Multiwfn to process them and output corresponding graphs, finally use ImageMagick to combine graphs to gif anime file.

Two of three 5-center orbitals of B13+ cluster produced by adaptive natural density partitioning (AdNDP) approach.
B13+two5c.gif

Orbital interaction diagram of COBH3. CO and BH3 are chosen as fragment 1 and 2, respectively. Solid and dashed bars correspond to occupied and unoccupied orbitals, respecitvely. If contribution of a fragment orbital to a complex orbital is >=5% then corresponding two bars are linked, and the contribution value is labelled by red texts. Orbital indices are labelled by blue texts.

The ELF basin corresponding to the nitrogen lone pair in adenine. Light green spheres denote ELF attractors, the labels are attractor indices. By Multiwfn, integral of real space space functions in the basins can be obtained, electric multipole moments and localization/delocalization index can be calculated for the basins.

TODO list

Support Atomic-Orbital-Symmetry Based sigma, pi and delta Decomposition Analysis of Bond Orders (Version 3.2)
Support calculating charge transfer integral (Version 3.2)
Support ADF, Crystal09, and the first-principle programs using plane-wave basis-set
Support distributed multipole analysis (DMA)
Support orbital localization
Improve speed of ESP calculation
Make an on-line version

Acknowledgement

The author thanks following users (in no particular order), who provided valuable suggestions or reported bugs, users' feedbacks are very important for the development of Multiwfn.
Can Xu; GuangYao Zhou; HaiBin Li; jsbach; Beefly; Emilio Jose Juarez-Perez; YangChunBaiXue; XinYing Li; Yang Yang; Andy Kerridge; junjian; JinYun Wang; Zhuo Yang; LiYan Wang; DongTianLiDeJiaoYang; FangFang Zhou; YingHui Zhang; ShuChang Luo; YuYang Zhu; Arne Wagner; Dongdong Qi

The following donators are greatfully acknowledged:
Min Xia; Hanwen Cao

The author specially thanks Mio Akiyama and Azusa Nakano!

The papers used or cited Multiwfn

The papers are sorted by publication date, the first 50 are listed in pub_1-50.txt

51 BianPeng Wu, MeiLi Pang, TingFeng Tan, JiBen Meng, “Abnormal” Bromination Reaction Selectivity of 5-Diarylamino-2-methylbenzo[b] thiophene Caused by a “Non-planar” Conjugated Model: Synthesis and Theory Calculation, J. Mol. Struct., 1032, 126 (2012) http://www.sciencedirect.com/science/article/pii/S0022286012007399

52 Vasiliki Dokorou, Constantinos J Milios, Athanasios Tsipis, Matti Haukka, Peter G. Weidler, Annie K Powell, George E. Kostakis, Pseudopeptidic ligands: Exploring the self-assembly of isopthaloylbisglycine (H2IBG) and divalent metal ions, Dalton Trans. (2012) http://pubs.rsc.org/en/Content/ArticleLanding/2012/DT/c2dt31383a#!divAbstract

53 Fang Wang, Hongchen Du, Hui Liu, Xuedong Gong, Hydrogen-Bonding Interactions and Properties of Energetic Nitroamino1,3,5triazine-Based Guanidinium Salts: DFT-D and QTAIM Studies, Chem-Asian J., 7, 2577 (2012) http://onlinelibrary.wiley.com/doi/10.1002/asia.201200450/abstract

54 R. Ruberto, G. Pastore, A. S. Ozen, Z. Akdeniz, M. P. Tosi, Static and dynamic structure of monomers, dimers and trimers of HgCl2 from density-functional calculations, Eur. Phys. J. D, 66, 229 (2012), http://www.springerlink.com/content/45131663842144km

55 Wenwen Cui, Cheng Wang, Jingling Shao, Xiaolei Zhu, On the structures, stabilities, and potential energy surfaces of planar BnN (n=1∼6) clusters, Comput. Theor. Chem. (2012) http://www.sciencedirect.com/science/article/pii/S2210271X12004422

56 Xiaoyan Li, Jie Sun, Zheng Sun, Yanli Zeng, Shijun Zheng, Lingpeng Meng, 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 (2012) http://pubs.acs.org/doi/abs/10.1021/om300587e

57 Yang Yang, Two-Center Two-Electron Covalent Bonds with Deficient Bonding Densities, J. Phys. Chem. A, 116, 10150 (2012) http://pubs.acs.org/doi/abs/10.1021/jp304420c

58 Xinying Li, Interaction between coinage metal cations M(II) and Xe: CCSD(T) study of MXen2+(M = Cu, Ag, and Au, n = 1–6), J. Chem. Phys., 137, 124301 (2012) http://jcp.aip.org/resource/1/jcpsa6/v137/i12/p124301_s1

59 Athanassios C. Tsipis, Loading Aromatic Six-Membered Carbocyclic Rings with Coinage Metals: Aromatic Metalated Benzenes C6M6 and 1,3,5-C6H3M3 (M = Cu, Ag, Au) Exhibiting Intriguing Properties, Organometallics, 31, 7206 (2012) http://pubs.acs.org/doi/abs/10.1021/om3007695

60 Shuwei Tang et al., Electronic structures and optical properties of the IPR-violating C60X8 (X=H, F, and Cl) fullerene compounds: A computational study, Phys. Chem. Chem. Phys. (2012) http://pubs.rsc.org/en/Content/ArticleLanding/2012/CP/c2cp42134h

61 Xiaorui Liu, Chunxiang Chen, Rongxin He, Wei Shen, Ming Li, Theory design of two polymer donors for organic heterojunction solar cells, Acta Chim. Sin. (2012) http://sioc-journal.cn/Jwk_hxxb/CN/abstract/abstract341679.shtml

62 Wenming Sun and Rosa Di Felice, The Nature of the Interaction between Natural and Size-Expanded Guanine with Gold Clusters: A DFT Study, J. Phys. Chem. C (2012)http://pubs.acs.org/doi/abs/10.1021/jp3079277

63 Athanassios C. Tsipis, George N. Gkekas, Shedding light on the bonding, photophysical and magnetotropic properties of triangular Pt3 complexes and their “open-face” TlPt3 half-sandwiches, Dalton Trans. (2012) http://pubs.rsc.org/en/Content/ArticleLanding/2012/DT/c2dt32507a

64 Wei Gao, Jiqing Jiao, Huajie Feng, Xiaopeng Xuan, Liuping Chen, Natures of benzene-water and pyrrole-water interactions in the forms of σ and π types: theoretical studies from clusters to liquid mixture, J. Mol. Model. (2012) http://link.springer.com/article/10.1007%2Fs00894-012-1659-x?LI=true#

65 Wenkai Tian, Xin Huang, Qingzhong Li, Wenzuo Li, Jianbo Cheng, Baoan Gong, Effect of superalkali substituents on the strengths and properties of hydrogen and halogen bonds, J. Mol. Model. (2012) http://link.springer.com/article/10.1007%2Fs00894-012-1685-8?LI=true#

66 Pinggui Yi, Zhengjun Liu, Zhaoxu Wang, Xianyong Yu, Jiming Zhou, Bo Hou, Qingzhong Li, Effect of metal cations Li+, Na+, K+, Be2+, Mg2+, and Ca2+ on the structure of 2-(3′-hydroxy-2′-pyridyl)benzoxazole: A theoretical investigation, Int. J. Quantum Chem. (2013) http://onlinelibrary.wiley.com/doi/10.1002/qua.24286/full

67 RongYi Huang, Heng Xu, ShiYong Ye, et al., Modulating the structures of copper(I) cyanide coordination polymers by rigid bis(imidazole) ligands and solvents: an experimental and theoretical study, J. Mol. Struct. (2013) http://www.sciencedirect.com/science/article/pii/S002228601201112X

68 Yulan Dai, Meiyuan Guo, Jingdong Peng, et al., Noncovalent Interaction and Its Influence on Excited-state Behavior: A Theoretical Study on the Mixed Coaggregates of Dicyanonaphthalene and Pyrazoline, Chem. Phys. Lett. (2013) http://www.sciencedirect.com/science/article/pii/S000926141201367X

69 Cheng Wang, Wenwen Cui, Jingling Shao, Xiaolei Zhu, Xiaohua Lu, Exploration on stability, aromaticity, and potential energy surface of planar BnC2 (n=3∼8), Comp. Theor. Chem. (2013) http://www.sciencedirect.com/science/article/pii/S2210271X12006160

70 Wenli Zou, Davood Nori-Shargh, James E. Boggs, On the Covalent Character of Rare Gas Bonding Interactions: A New Kind of Weak Interaction, J. Phys. Chem. A (2013) http://pubs.acs.org/doi/abs/10.1021/jp3104535

71 Andrew Kerridge, A RASSCF study of free base, magnesium and zinc porphyrins: accuracy versus efficiency, Phys. Chem. Chem. Phys. (2013) http://pubs.rsc.org/en/Content/ArticleLanding/2012/CP/c2cp43982d

72 Athanassios C. Tsipis, Alexandros V. Stalikas, Face-to-Face Stacks of Trinuclear Gold(I) Trihalides with Benzene, Hexafluorobenzene, and Borazine: Impact of Aromaticity on Stacking Interactions, Inorg. Chem. (2013) http://pubs.acs.org/doi/abs/10.1021/ic302353t

73 Jieping Zhu, Synthesis of 3,3-Disubstituted Oxindoles by One-pot Integrated Brønsted Base-catalyzed Trichloroacetimidation of 3-Hydroxyoxindoles and Brønsted acid-catalyzed Nucleophilic Substitution Reaction, Org. Biomol. Chem. (2013) http://pubs.rsc.org/en/content/articlelanding/2012/ob/c2ob27196f

74 Devendra Mani, Elangannan Arunan, Microwave Spectroscopic and Atoms in Molecules Theoretical Investigations on the ArPropargyl Alcohol Complex: ArHO, Arπ, and ArC Interactions, ChemPhysChem (2013) http://onlinelibrary.wiley.com/doi/10.1002/cphc.201200760/abstract

75 Ke Zhou, Theoretical studies on the pentaatomic planar tetracoordinate carbon molecules CGa3Si and CGa3Si−, Comp. Theor. Chem. (2013) http://www.sciencedirect.com/science/article/pii/S2210271X13000066

76 Xuan Yang, Linfeng Gan, Lei Han, Erkang Wang, Jin Wang, High-Yield Synthesis of Silver Nanoclusters Protected by DNA Monomers and DFT Prediction of their Photoluminescence Properties, Angew. Chem. Int. Edit. (2013) http://onlinelibrary.wiley.com/doi/10.1002/anie.201205929/abstract

77 Shizheng Wen, Guochun Yang, Likai Yan, Haibin Li, Zhongmin Su, Theoretical Study on the Rectifying Performance of Organoimido Derivatives of Hexamolybdates, ChemPhysChem, 14, 610 (2013) http://onlinelibrary.wiley.com/doi/10.1002/cphc.201200770/abstract

78 Qiang Wang, Xuefeng Wang, Infrared Spectra of NgBeS (Ng = Ne, Ar, Kr, Xe) and BeS2 in Noble Gas Matrices, J. Phys. Chem. A (2013) http://pubs.acs.org/doi/abs/10.1021/jp311901a

79 DaSong Yang, YouLi Zhang, WeiBing Peng, etc., Jatropholane-Type Diterpenes from Euphorbia sikkimensis, J. Nat. Prod. (2013) http://pubs.acs.org/doi/abs/10.1021/np300799n

80 Pinggui Yi, Bo Hou, Zhaoxu Wang, Zhengjun Liu, Xianyong Yu, Baiyuan Xu, Study on the Aromaticity of Heterobenzenes C5H5X (X＝N, P, As, Sb, Bi) by Nucleus Independent Chemical Shifts (NICS) and Isomerization Stabilization Energies (ISE), Acta Chim. Sinica, 71, 126 (2013) http://sioc-journal.cn/Jwk_hxxb/CN/10.6023/A12090716

81 Igor L. Fedushkin, Olga V. Markina, Anton N. Lukoyanov, et al. Boron Complexes of Redox-Active Diimine Ligand, Dalton Trans. (2013) http://pubs.rsc.org/en/content/articlelanding/2013/dt/c3dt33055a

82 Juan Forniés, Consuelo Fortuño, Susana Ibáñez, etc., Synthesis and Reactivity of the Unsaturated Trinuclear Phosphanido Complex (C6F5)2Pt(μ-PPh2)2Pt(μ-PPh2)2Pt(PPh3), Inorg. Chem. (2013) http://pubs.acs.org/doi/abs/10.1021/ic3021639

83 Xiaoyan Li, Suhong Huo, Yanli Zeng, Zheng Sun, Shijun Zheng, Lingpeng Meng, Metal−Metal and Metal−Ligand Bonds in (η5‑C5H5)2M2 (M = Be, Mg, Ca, Ni, Cu, Zn), Organometallics (2013) http://pubs.acs.org/doi/abs/10.1021/om301110j

84 Xiaojun Li, Kehe Su, Xiaohui Yang, Limei Song, Liming Yang, Size-selective effects in the geometry and electronic property of bimetallic Au-Ge nanoclusters, Comp. Theor. Chem. (2013) http://www.sciencedirect.com/science/article/pii/S2210271X13000443

85 G. Arivazhagan, R. Shanmugam, A. Elangovan, A probe on the intermolecular forces in diisopropyl ether–n-butyric acid mixture by dielectric, FTIR studies and quantum chemical calculations, Spectrochim. Acta A, 105, 102 (2013)http://www.sciencedirect.com/science/article/pii/S1386142512012334

86 Актуальные проблемы органического синтеза и анализа (in Russian, the title in English may be "Actual problems of organic synthesis and analysis") // Екатеринбург: УрО РАН; издательство АМБ, 2012. 238 с. ISBN 987-5-8057-0832-0 http://www.ios.uran.ru/files/pdfs/987-5-8057-0832-0.pdf

87 Bojana D. Ostojić, Slobodan Mišić, Dragana S. Đorđević, A theoretical study of conformational flexibility, magnetic properties, and polarizabilities of trimethylnaphthalenes
, Int. J. Quantum Chem. (2013) http://onlinelibrary.wiley.com/doi/10.1002/qua.24414/abstract

88 Tingting Zhang, Zhi Tian, Liyan Zhu, Xiuyun Zhang, Qian Chen, Jinlan Wang, Theoretical Investigations on Structural, Electronic, and Magnetic Properties of TM2Np2 (Np = Naphthalene, TM = Sc - Ni) Sandwich Clusters, Comp. Theor. Chem. (2013) http://www.sciencedirect.com/science/article/pii/S2210271X1300090X

89 PengCheng Wang, ZhouShuo Zhu, JianXu, XueJin Zhao, Ming Lu, Theoretical study of the thermodynamic and burning properties of oxygen-rich hydrazine derivatives—green and powerful oxidants for energetic materials, J. Mol. Model. (2013) http://link.springer.com/article/10.1007/s00894-013-1792-1#

90 WenKai Tian, Qin Miao, QingZhong Li, WenZuo Li, JianBo Cheng, Superalkali Li3M (M = Cl, Br, I) as a Lewis base in halogen bonding: A heavier halogen is a stronger Lewis base than a lighter halogen, Comp. Theor. Chem. (2013) http://www.sciencedirect.com/science/article/pii/S2210271X13000960

91 Hong-hua Cui, Chengneng Chen, Efficient Photo-driven Hydrogen Evolution by Binuclear Nickel Catalysts of Different Coordination in Noble-metal-free Systems, Dalton Trans. (2013) http://pubs.rsc.org/en/content/articlelanding/2013/dt/c3dt50140j

92 Robert Ponec, Pavel Beran, On the Mechanism of Dihydrogen Activation by Frustrated Lewis Pairs. Insights from the Analysis of Domain Averaged Fermi Holes and Generalized Population Analysis, J. Phys. Chem. A (2013) http://pubs.acs.org/doi/abs/10.1021/jp4017932

93 Tian Lu, Feiwu Chen, Bond Order Analysis Based on Laplacian of Electron Density in Fuzzy Overlap Space, J. Phys. Chem. A, 117, 3100 (2013) http://pubs.acs.org/doi/abs/10.1021/jp4010345

94 Angeline Vedha Swaminathan, Vijay Solomon Rajadurai, Venuvanalingam Ponnambalam, On the Nature of Hypercoordination in Dihalogenated Perhalocyclohexasilanes, J. Phys. Chem. A (2013) http://pubs.acs.org/doi/abs/10.1021/jp401210c

95 Athanasios Tsipis, George N. Gkekas, The molecular, electronic, bonding, and photophysical features of the (c-Pt3)Tl(c-Pt3)+ inorganic metallocenes, Dalton. Trans. (2013) http://pubs.rsc.org/en/content/articlelanding/2013/dt/c3dt50718a

96 Arne Wagner, Elisabeth Kaifer, Hans-Jörg Himmel, Bonding in Diborane–Metal Complexes: A Quantum-Chemical and Experimental Study of Complexes Featuring Early and Late Transition Metals, Chem.-Eur. J., 19, 17 (2013) http://onlinelibrary.wiley.com/doi/10.1002/chem.201300348/abstract

97 Li-Ping Ding, Xiao-Yu Kuang, Peng Shao, Ming-Min Zhong, Evolution of the structure and electronic properties of neutral and anion FeSnμ (n = 1-7, μ = 0, -1) clusters: a comprehensive analysis, J. Alloy. Compd. (2013) http://www.sciencedirect.com/science/article/pii/S0925838813009031

98 Zhong-Ning Chen, Jia Li, Jin-Yun Wang, Sensitized EuIII Luminescence through Energy Transfer from PtM2 (M = Ag or Au) Alkynyl Chromophore in PtM2Eu2 Heteropentanuclear Complexes, J. Mat. Chem. C (2013) http://pubs.rsc.org/en/content/articlelanding/2013/tc/c3tc30474d

99 Yu-Ai Duan, Yun Geng, Hai-Bin Li, Jun-Ling Jin, Yong Wu, Zhong-Min Su, Theoretical characterization and design of small molecule donor material containing naphthodithiophene central unit for efficient organic solar cells, J. Comp. Chem. (2013) http://onlinelibrary.wiley.com/doi/10.1002/jcc.23298/abstract

100 Mei-Ju Wei, De-Qiang Jia, Fei-Wu Chen, Geometric Structures, Excitation Energies and Dipole Moments of the Ground and Excited States of TiO2, Acta Phys. -Chim. Sin. (2013) http://www.whxb.pku.edu.cn/EN/abstract/abstract28447.shtml

101 Peng Li, Wenxia Niu, Xiaofeng Tian, Tao Gao, Hongyan Wang, Ab Initio Molecular Dynamics Study of the Reaction of U and U2 with H2O in the Gas Phase: Direct Classical Trajectory Calculations, J. Phys. Chem. A (2013) http://pubs.acs.org/doi/abs/10.1021/jp4006247

102 Sergio Manzetti, Tian Lu, The geometry and electronic structure of Aristolochic acid: possible implications for a frozen resonance, J. Phys. Org. Chem. (2013) http://onlinelibrary.wiley.com/doi/10.1002/poc.3111/abstract

103 Mikael P. Johansson, Marcel Swart, Intramolecular Halogen–Halogen Bonds?, Phys. Chem. Chem. Phys (2013) http://pubs.rsc.org/en/content/articlelanding/2013/cp/c3cp50962a/

104 Huiying Xu, Wei Wang, Jianwei Zou, Theoretical Study of Pnicogen Bonding Interactions between PH2X and Five-membered Heterocycles, Acta Chim. Sin. (2013) http://sioc-journal.cn/Jwk_hxxb/CN/abstract/abstract342115.shtml

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