Multiwfn -- A Multifunctional Wavefunction Analyzer
Project leader: Tian Lu (卢天)
Beijing Kein Research Center for Natural Sciences (北京科音自然科学研究中心)
Bug reporting, any question or recommend please contact: Sobereva@sina.com
Development version: 3.4(dev), last update: 2017-Jan-12
The latest formal version is 3.3.9 (release date: 2016-Sep-18):
Software manual (with tutorials in Chapter 4):
, which does not require any graphical library installed on the system, at the cost of loss of all graph-related functionality)
Hint: For beginners, it is strongly suggested to use Windows version. A few functions of Linux or Mac OS X version are limited, and users may need to manually install some additional files in order to run Linux or Mac OS X version (see Section 2.1 of the manual)
Source code for Windows (including all files needed by compiling under Intel Visual Fortran 12.0.0)
Source code for Linux (including all files needed by compiling under Intel Fortran compiler 12.1.0)
Source code for Mac OS X (including all files needed by compiling under Intel Fortran compiler 13.0.2)
To download older versions, click "Downloads" tab and select corresponding version at righthand side. To download all the slideshows presented in Multiwfn workshop 2013, click "DOWNLOADS" tab and select "Multiwfn workshop 2013 slideshows".
They can also be downloaded at the mirrow link:
Recent update history
For full update history since version 2.0.1, see
Version 3.4 (In development)
- On-top pair density is supported as user-defined function 36.
- X, Y, Z component of Hamiltonian kinetic energy density have been added as 81, 82, 83th user-defined function, respectively. The counterpart of Lagrangian kinetic energy density have been supported as 84, 85, 86th user defined function, respectively.
- Fixed a bug when loading NBO plot file with mixed spherical and cartesian shells.
Version 3.3.9 (Release date: 2016-Sep-18)
IMPROVEMENTS AND CHANGES
- Region of Slow Electrons (RoSE), which was proposed in Chem. Phys. Lett., 582, 144 (2013), now is supported as the 18th user defined function.
- Subfunction 100 is added to main function 8, this new function implements the LOBA method (Phys. Chem. Chem. Phys., 11, 11297) for evaluating oxidation state based on localized MOs. See Section 3.10.7 of the manual for introduction and Section 4.8.4 for
- Subfunction 20 is added to main function 100. This function is used to calculate Hellmann-Feynman force at each nucleus. See Section 3.100.20 of the manual for details.
- Option -1 added to population analysis module for defining fragment. Once the fragment is defined, after the calculation of atomic charges, the fragment charge will be printed together.
- In the output of multi-center bond order calculation, the result in normalized form is printed, this makes multi-center bond order comparable for different ring sizes. In addition, for open-shell cases, the definition of alpha and beta multi-center bond
orders changed and became more meaningful by taking a ring-size dependent prefactor into account. see Section 3.11.2 of the manual for details. The definition of multi-center DI is similarly changed, see Section 3.18.10.
- Now it is possible to compile Multiwfn without GUI supported, please check "COMPLIATION METHOD.txt" in source code package. In this case you don't need Dislin and Openmotif graphical library when running and compiling Multiwfn.
- Windows 10 is now formally supported. In Win10, old version of Multiwfn will get stuck for about 1~2 minutes when first time enter GUI.
- Output file of Gaussian excited state optimization task now can be directly used as input file of main function 11 for plotting electronic spectrum.
- After performing quantitative molecular surface analysis, the density estimated according to mass and molecular volume is outputed.
- In option 1 of topology analysis module, user now can input two atomic indices, then corresponding midpoint will be taken as starting point for locating CP. This improvement faciliates locating specific BCP.
- min(A,B) operation is added to option 11 of main function 13, which is useful for evaluating overlap between function of two moieties. Section 4.13.7 is correpondingly added to manual to illustrate using this feature to evaluate electron density overlap
region between two methanes.
- When drawing gradient lines map by main function 4, the line width of gradient lines now can be set by option 14 in post-process menu.
- In main function menu, users now can directly use option -11 (a hidden option) to reload a new file.
- In option 1 of subfunction 5 of main function 100, the maximum pairing between Alpha and Beta orbitals of unrestricted wavefunction now can be shown.
- iatmlabtype3D parameter is added to settings.ini, one can choose if atomic labels or indices will be shown in 3D map.
- Solved crash problem when performing multi-center bond order analysis based on NBO6 output in case of presence of linear dependency of basis functions.
- Multiwfn now can be installed on OS X EI Capitan, see https://wiki.ch.ic.ac.uk/wiki/index.php?title=Mod:multiwfn, thanks Henry Rzepa for sharing his experiences!
Multiwfn is an extremely powerful wavefunction analysis program, supports almost all of the most important wavefunction analysis methods. Multiwfn is free, open-source, high-efficient, very user-friendly and flexible. Windows (32/64bit XP/Vista/7/8/10), 64bit
Linux and Mac OS X platforms are supported. All versions can be downloaded at Multiwfn official website
. Multiwfn accepts several kinds of files for inputting wavefunction information: .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 70 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
- (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.
- Main functions of Multiwfn
- 1) Showing molecular structure and viewing orbitals (MO, NBO, natural orbital, etc.).
- 2) Outputting all supported real space functions 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, Merz-Kollmann and AIM methods are supported.
- 10) Orbital composition analysis. Mulliken, Stout & Politzer, SCPA, Hirshfeld, Becke 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 12-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 (TDOS, PDOS, OPDOS), up to 10 fragments can be very flexibly and conveniently defined. Local DOS (LDOS) can also be plotted for a point as curve map or for a line as color-filled map.
- 13) Plotting IR/Raman/UV-Vis/ECD/VCD spectrum. Abundant parameters (broadening function, FWHM, etc.) can be determined by users, individual contribution from each transition to the spectrum can be studied.
- 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. Becke and Hirshfeld surface analysis are also supported.
- 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. Atomic contribution to basin population can be obtained.
- 20) Electron excitation analysis, including: Visualizing and analyzing hole-electron distribution, transition density, transition electric/magnetic dipole moment and charge density difference; analyzing charge-transfer by the method proposed in JCTC,7,2498;
plotting transition density matrix as color-filled map; calculating delta_r index to reveal electron excitation mode; calculating transition dipole moments between all excited states.
- 21) Other useful functions or utilities involved in quantum chemistry studies: Weak interaction analysis via RDG method (including fluctuation environment analysis); plotting scatter map for two functions in specific spatial scope; integrating a real space
function over the whole space by Becke's multi-center method; evaluating overlap integral between alpha and beta orbitals; evaluating overlap between norm of two orbitals; monitoring SCF convergence process; generating Gaussian input file with initial
guess from converged wavefunction or multiple fragment wavefunctions; calculating van der Waals volume; calculating HOMA and Bird aromaticity indices; calculating LOLIPOP index; calculating intermolecular orbital overlap; Yoshizawa's electron transport
route analysis; calculating atomic and bond dipole moment in Hilbert space; plotting radial distribution function for real space functions; plotting iso-chemical shielding surface (ICSS); calculating overlap integral between orbitals in two different wavefunctions;
parsing output of (hyper)polarizability task of Gaussian; calculating polarizability and 1st/2nd/3rd hyperpolarizability by sum-over-states (SOS) method; outputting various kinds of integrals between orbitals; calculating center; the first and second moments
and radius of gyration for a real space function; exporting wavefunction to .molden, .fch and GAMESS-US input file with $VEC; calculating bond polarity index (BPI); evaluating oxidation state and so on.
- 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, local temperature, linear response kernel, local electron affinity, numerous DFT exchange-correlation potential, Fisher information entropy, steric
energy/potential/charge, PAEM and so on.
Multiwfn also provides a custom function, the code can be easily filled by users to further extend the capacity of Multiwfn.
The the best way to stimulate me to further develope and maintain Multiwfn is to cite my related papers:
- Original paper of Multiwfn, must be cited if Multiwfn is used: Tian Lu, Feiwu Chen, J. Comp. Chem. 33, 580-592 (2012)
- If quantitative molecular surface analysis module of Multiwfn is involved in your work, citing this paper is also requested: Tian Lu, Feiwu Chen, J. Mol. Graph. Model., 38, 314-323 (2012)
- If orbital composition analysis module of Multiwfn is involved, citing this paper is recommended but never compulsory: Tian Lu, Feiwu Chen, Calculation of Molecular Orbital Composition, Acta Chim. Sinica, 69, 2393-2406 (2011) (in Chinese)
- If CDA module of Multiwfn is involved, citing below paper is recommended, in which the generalized CDA method that implemented in Multiwfn is introduced: Meng Xiao, Tian Lu, Generalized Charge Decomposition Analysis (GCDA) Method, J. Adv. Phys. Chem., 4,
111-124 (2015) (in Chinese)
Although Multiwfn does not have any financial support from any organization or project, Multiwfn will be free-of-charge and open-source forever for all academic users!
Related resources and posts
362KB, high resolution logo of Multiwfn (1306*1228)
715KB, presented at the 28th CCS congress (2012, Apr, 13-16)
. Art work of Multiwfn.
"The significance, functions and uses of multifunctional wavefunction analysis program Multiwfn" (in Chinese)
"Tips for getting start with Multiwfn" (in Chinese)
Slideshow "An introduction to Multiwfn 3.0" (111p):
An introduction to Multiwfn 3.0.ppt
Slideshow "A brief introduction to Multiwfn and wavefunction analysis" (261p, in Chinese, used in the talk at Hunan Normal University on 2014-Jun-19):
Slideshow ”Predicting reactive sites" (50p)
Predicting reactive sites_EN.pdf
Drawing ELF isosurfaces with different colors for different domains.pdf
(in English), in which I showed how to use Chimera in combination with Multiwfn to plot ELF isosurfaces with different colors for different domains. The graph obtained in this manner
is ideal for publication purpose.
Tutorial "Studying the variation of electronic structure along the IRC path of DA adduction" (in English), in which I showed how to plot Mayer bond order curve and make animation of ELF isosurface to illustrate the variation of electronic structure
in Diels-Alter reaction. The pdf file of this tutorial and related files can be download here:
Tutorial "Plotting electrostatic potential colored molecular surface map with ESP surface extrema via Multiwfn and VMD"
"Spin density, spin population as well as their plotting and calculation in Multiwfn" (in Chinese)
"An overview of the weak interaction analysis methods supported by Multiwfn" (in Chinese. Section 4.A.5 of the manual in fact is the condensed version of this post)
"Using Multiwfn to predict crystal density, heat of vaporization, boiling point and solvation free energy" (in Chinese)
"Using Multiwfn to calculate (hyper)polarizability density" (in Chinese)
"Using Multiwfn to visualize molecular orbitals" (in Chinese)
"Calculating dipole moment of each orbital" (in Chinese)
"Using Multiwfn to calculate polarizability and hyperpolarizability based on sum-over-states method" (in Chinese)
"Using Multiwfn to analyze the polarizability and hyperpolarizability outputted by Gaussian09" (in Chinese)
"Using Multiwfn to plot IR, Raman, UV-Vis, ECD and VCD spectra" (in Chinese)
"Utilizing Multiwfn to calculate transition dipole moment between the excited states outputted by Gaussian" (in Chinese)
"Using Multiwfn to study aromaticity by drawing iso-chemical shielding surfaces" (in Chinese)
"Drawing AIM topological analysis diagram by combinely using Multiwfn and VMD" (in Chinese)
"Studying chemical reaction process via curve map of bond order and anime of ELF/LOL/RDG isosurface" (in Chinese)
"Using Multiwfn and VMD to analyze and plot electrostatic potential on molecular surface" (in Chinese)
"Using Multiwfn to study weak interaction in molecular dynamics" (in Chinese)
"Using Multiwfn to perform basin analysis for electron density, ELF, electrostatic potential, density difference and other functions" (in Chinese)
"The methods for measuring aromaticity and their calculations in Multiwfn" (in Chinese)
"Using Multiwfn to perform charge decomposition analysis (CDA) and plotting orbital interaction diagram" (in Chinese) detailedly introduced the theory and usage of CDA module of Multiwfn
"Display and calculation of intermolecular orbital overlap" (in Chinese) proposed a novel approach to visualize intermolecular orbital overlap, and described how to use Multiwfn to calculate the overlap integral.
"Using quantitative molecular surface analysis function of Multiwfn to predict reactive site and analyze intermolecular interaction" (in Chinese)
"Using Multiwfn to draw atomic orbitals, study atomic shell structures and the influence of relativistic effects" (in Chinese)
"Study multi-center bonds by AdNDP approach as well as ELF/LOL and multi-center bond order" (in Chinese) detailedly introduced the usage of AdNDP module in Multiwfn by practical example, meanwhile similarities and differences between AdNDP, ELF/LOL
and multi-center bond order methods are compared.
"Plotting transition density matrix graph to analyze electronic transition" (in Chinese)
"On the calculation methods of orbital composition" (in Chinese) deeply discussed pros and cons of various calculation methods of orbital composition, the usage of orbital composition analysis module of Multiwfn are described in detail.
"Using Multiwfn to plot NBO and related orbitals" (in Chinese)
"Using Multiwfn to plot difference map for electron density" (in Chinese)
"Using Multiwfn to perform topology analysis and calculate angle of lone pairs" (in Chinese)
"Visual research of weak interaction by Multiwfn" (in Chinese) detailed the analysis method of weak interaction by using reduced density gradient (RDG) and sign(lambda2)*rho function, a lot of instances were given.
"Visual research of electron localization" (in Chinese) graphically introduced ELF, LOL and laplacian function by using Multiwfn.
"Making anime to analyze electron structure characteristic" (in Chinese) introduced how to create anime by using Multiwfn and shell script.
By using molden2aim
program written by W. Zou, Molden input files can be converted to .wfn format, which is best supported by Multiwfn. For detail please visit
and consult Section 5.1 of Multiwfn manual.
written by Cheng Zhong is an utility for Multiwfn, which is able to conveniently generate a batch of cube files and render them as isosurface maps by means of VMD and POVRAY. For detail please visit
Unless otherwise specified, the graphs below are generated by Multiwfn directly, any other external programs are not required, only the file containing wavefunction information is needed as input. Note that these examples only involve a very small part of functions
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.
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 urea crystal. This picture vividly reveals region and type of all weak interactions (green=vdW interaction, blue=H-bond, brown=weak steric effect). Plotted by VMD based on the data generated by Multiwfn.
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.
ESP distribution on van der Waals surface of benzoa
pyrene diol epoxide (see Struct. Chem., 25, 1521 (2014) for more details). The positions and values of surface minima and maxima
of ESP are shown on the graph. This graph was plotted by VMD based on the output of quantitative molecular surface analysis module of Multiwfn. If you would like to plot a similar graph, please consult
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.
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.
UV-Vis spectrum plotted by Multiwfn+Origin. The total spectrum is decomposed into contributions from different transitions. This feature makes the analysis of the nature of the absorption peaks much easier.
Support Atomic-Orbital-Symmetry Based sigma, pi and delta Decomposition Analysis of Bond Orders
Support calculating charge transfer integral (Version 3.4)
Support ADF, Crystal09, and the first-principle programs using plane-wave basis-set
Improve the speed of ESP calculation
Support the topology analysis that purely based on grid data (using tricubic interpolation)
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.
Henry Rzepa; Théo Piechota Gonçalves; lip; Tsuyuki Masafumi; + - * /; Jingsi Cao; Jean-Pierre Dognon; Shubin Liu; Shuchang Luo; Xunlei Ding; Daniele Tomerini; Sergei Ivanov; Cheng Zhong; 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 (in no particular order):
Yi Mu (穆毅), Fugui Xiao (肖富贵), Qing Song (宋青), Yifan Yang; Changli Cheng; Min Xia; Hanwen Cao
Specially thanks to my wives Mio Akiyama(秋山澪) and Azusa Nakano(中野梓) in nijigen world and Qinxue Chen in real world!
The papers used or cited Multiwfn
The papers are sorted according to publication date, the first 1500 are listed in
1501 Hang YIn, Yun Geng, Guangyan Sun, Zhong-Min Su, Theoretical Design of Perylene Diimide Dimers with Different Linkers and Bridged Positions as Promising Non-Fullerene Acceptors for Organic Photovoltaic Cells, J. Phys. Chem. C (2017)
1502 Jyothish Joy, Eluvathingal D. Jemmis, Contrasting Behavior of the Z Bonds in X–Z···Y Weak Interactions: Z = Main Group Elements Versus the Transition Metals, Inorg. Chem. (2017)
1503 Fu-qiang Bi, Lian-jie Zhai, Jun-lin Zhang, et al., Theoretical Study of Cage-HMX: 2,4,6,8-Tetranitro-2,4,6,8-tetraazatricycle3.3.0.03,7
octane, Chin. J. Explos. Propel.,
39, 26 (2016)
1504 T. Karthick, Poonam Tandon, Swapnil Singh, Evaluation of Structural Isomers, Molecular Interactions, Reactivity Descriptors, and Vibrational Analysis of Tretinoin, Analytical Sciences, 33, 83 (2017)
1505 Youchun Wang, Fubo Tian, Da Li, et al., First-principle studies on the Li–Te system, Mater. Res. Express (2017)
1506 Vikesh Kumar Jha, Ganesan Mani, Yogeswara Rao Davuluri, Anakuthil Anoop, The pyrrole ring η2-hapticity bridged binuclear tricarbonyl Mo(0) and W(0) complexes: catalysis of regioselective hydroamination reactions and DFT calculations, Dalton Trans. (2017)
1507 Pabitra Narayan Samanta, Kalyan Kumar Das, Noncovalent interaction assisted fullerene for the transportation of some brain anticancer drugs: A theoretical study, J. Mol. Graph. Model., 72, 187 (2017)
1508 Zhengyang Gao, Yi Ding, Weijie Yang, Wentao Han, DFT study of water adsorption on lignite molecule surface, J. Mol. Model., 23, 27 (2017)
1509 Donglin Li, Yonggang Yang, Chaozheng Li, Yufang Liu, A mechanistic study on Decontamination of Methyl Orange Dyes from Aqueous Phase by Mesoporous Pulp Waste and Polyaniline, Envir. Res., 154, 139 (2017)
1510 Alvi Muhammad Rouf, Jingjing Wu, Jun Zhu, Probing a General Rule towards Thermodynamic Stabilities of Mono BN-doped Lower Polyenes, Chem. Asian J. (2017)
1511 Jia Wang, Yang Gao, Zhiyuan Zhang, et al., Structural Asymmetry-Facilitated Tunability of Spin Distribution in the (10, 0) Carbon Nanotube Induced by Charging, J. Elect. Mater. (2017)
1512 Hossein Sabet-Sarvestani, Hossein Eshghi, Mohammad Izadyar, Understanding the mechanism, thermodynamic and kinetic features of the Kukhtin–Ramirez reaction in carbamate synthesis from carbon dioxide, RSC Adv., 7, 1701 (2017)
1513 Margarita G. Ilyina, Edward M. Khamitov, Rail N. Galiakhmetov, et al., Enhancing 4-propylheptane dissociation with nickel nanocluster based on molecular dynamics simulations, J. Mol. Graph. Model., 72, 106 (2017)
1514 Yan-Zhi Liu, Kun Yuan, Liu Liu, Anion Recognition Based on Combination of Double-Dentate Hydrogen Bond and Double-Side Anion-π Noncovalent Interactions, J. Phys. Chem. A (2017)
1515 Mohammad Razmkhah, Ali Ahmadpour, Mohammad Taghi Hamed Mosavian, Fatemeh Moosavi, What is the effect of carbon nanotube shape on desalination process? A simulation approach, Desalination, 407, 103 (2017)
1516 Sabry El-Taher, Mohamed Metwaly, DFT and PCM-TD-DFT investigation of the electronic structures and spectra of 5-(3-phenyl-2-propenylidene)-2-thioxo-4-thiazolidinone derivatives, J. Mol. Struct., 1134, 840 (2017)
1517 Efthymios I Ioannidis, Heather J. Kulik, Ligand-Field-Dependent Behavior of Meta-GGA Exchange in Transition-Metal Complex Spin-State Ordering, J. Phys. Chem. A (2017)
1518 Mikhail A. Kinzhalov, Alexander S. Novikov, Alexander N. Chernyshev, Vitalii V. Suslonov, Intermolecular hydrogen bonding H···Cl− in the solid palladium(II)-diaminocarbene complexes, Zeitschrift für Kristallographie - Crystalline Materials
1519 Lin-lin Liu, Pei-jin Liu, Song-qi Hu, Guo-qiang He, Ab Initio Calculations of the N-N Bond Dissociation for the Gas-phase RDX and HMX, Sci. Rep., 7, 40630 (2017)
1520 Peng Li, Wenxia Niu, Tao Gao, Systematic analysis of structural and topological properties: new insights into PuO2(H2O)n 2+ (n ¼ 1–6) complexes in the gas phase, RSC Adv., 7, 4291 (2017)
1521 Elijah G. Schnitzler, Nathan A. Seifert, Supriya Ghosh, et al., Hydration of the simplest α-keto acid: a rotational spectroscopic and ab initio study of the pyruvic acid-water complex, Phys. Chem. Chem. Phys. (2017)
1522 Yan He, Qinqin Liu, Jun Hu, et al., Efficient removal of Pb(II) by amine functionalized porous organic polymer through post-synthetic modification, Sep. Purif. Technol. (2017)
1523 Dmitrii S. Bolotin, Mikhail V. Il’in, Alexander S. Novikov, et al., Trinuclear (Aminonitrone)ZnII Complexes as Key Intermediates in Zinc(II)-mediated Generation of 1,2,4-Oxadiazoles from Amidoximes and Nitriles, New J. Chem. (2017)
1524 Zemin Zhang, Weixia Hu, Rongxing He, et al., The influence of inserted thiophene into the (π-A'-π)-bridge on photovoltaic performances of dye-sensitized solar cells, Mater. Chem. Phys. (2017)
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