Multiwfn -- A Multifunctional Wavefunction Analyzer
Developed by Tian Lu (卢天), the chairman of Beijing Kein Research Center for Natural Sciences (北京科音自然科学研究中心)
Since November 2009

Bug reporting, any question or recommend please contact: Sobereva@sina.com

Download link

Developing version (last updated 2014-Jul-12): Multiwfn_3.3.5(dev)_bin_Win.rar, corresponding new manual: Manual_3.3.5(dev).pdf

The latest formal version is 3.3.4 (release date: 2014-Jun-9)
Software manual (with tutorials in Chapter 4): Manual_3.3.4.pdf
Excutable file for Windows: Multiwfn_3.3.4_bin_win.rar
Excutable file for Linux: Multiwfn_3.3.4_bin_linux.zip
Excutable file for Mac OS X: Multiwfn_3.3.4_bin_Mac.zip
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) Multiwfn_3.3.4_src_win.rar
Source code for Linux (including all files needed by compiling under Intel Fortran compiler 12.1.0) Multiwfn_3.3.4_src_linux.zip
Source code for Mac OS X (including all files needed by compiling under Intel Fortran compiler 13.0.2) Multiwfn_3.3.4_src_Mac.zip

If you are a Chinese user and the download speed is slow, you can use the mirrow link: http://pan.baidu.com/s/1kTqiHMZ

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

To download all of 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: http://pan.baidu.com/share/link?shareid=759751855&uk=1074012119

Recent update history

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

Version 3.3.5 (In development)
NEW FUNCTIONS
  • The potential acting on one electron in a molecule (PAEM) has been supported as the 33 and 34th user-defined functions, see corresponding part in Section 2.7 of the manual for detail. In addition, the PAEM-MO analysis proposed in JCC, 35, 965(2014) now can be realized in Multiwfn, which is a method used to distinguish covalent and non-covalent interactions, see Section 4.3.3 for example.
  • Composition of AdNDP orbitals can be analyzed. See the example in Section 4.14.3.
  • User-defined function 39 is added, which is used to calculate electrostatic potential without contribution of a specific nucleus, and was shown to be useful for studying pKa and interaction energy of hydrogen, halogen and dihydrogen bonds. See corresponding description in Section 2.7.
  • User-defined function 38 is added, which is the angle between the second eigenvector of Hessian of electron density and the vector perpendicular to the plane defined by option 4 of main function 1000. In J. Phys. Chem. A, 115, 12512 (2011) this quantity along bond paths was used to reveal π interaction.

Version 3.3.4 (Release date: 2014-Jun-9)
IMPROVEMENTS AND CHANGES
  • In Hirshfeld and ADCH population analyses, Hirshfeld orbital composition analysis, Hirshfeld surface analysis and fuzzy atomic space analysis module, one can directly select to use the built-in atomic densities (available from H~Lr) to generate Hirshfeld weight. That means it not compulsory to manually prepare atom .wfn files or invoke Gaussian to calculate them anymore. More detail about the built-in density can be found in Appendix 3 of the manual.
  • Option 11 in subfunction 1 of main function 18 has been improved and moved to main function 200 as subfunction 10. This function is able to output electric/magnetic dipole moment integral between all orbitals.
BUG FIXED
  • A severe bug of ICSS function (subfunction 4 in main function 200) introduced since version 3.3.1 is fixed.
  • A bug in suboption 18 of main function 13 is fixed, the curve in X direction is incorrect. Thanks to Tsuyuki Masafumi for pointing out this bug.
  • The crash problem of Wiberg bond order for open-shell system is fixed.

Version 3.3.3 (Release date: 2014-May-21)
NEW FUNCTIONS
  • Option -2 is added to main function 9 (bond order analysis module). Contrary to traditional implementation of multi-center bond order, this option calculates multi-center bond order based on natural atomic orbital basis. This calculation manner significantly diminished basis-set dependency of multi-center bond order. See Section 3.11.2 of the manual for detail.
  • Option 2 of main function 100 now can be used to output present waveufunction to .molden input file.
  • Transition magnetic dipole moment density now can be visualized by option 1 of main function 18, see the last part of Section 4.18.1 of the manual for example and theory 5 of Section 3.21.1.1 for introduction.
IMPROVEMENTS AND CHANGES
  • Optimized CP searching parameter of topology analysis module to reduce the possibility of missing CPs when CPs are very far from atoms.
  • With the help of cubegen, the speed of quantitative molecular surface analysis for ESP can be improved significantly and thus this function can be applied to much larger systems now. See Section 4.12.7 for example.
  • A new parameter "iplaneextdata" is added to settings.ini. If is set to 1, then during plotting plane map (main function 4), the data will be directly loaded from a plain text file provided by user.
  • Two new real space function, electron linear momentum density in 3D representation and magnetic dipole moment density are supported as the 71~74th and 75~78th user-defined functions, respectively, see corresponding description in Section 2.7.
  • Option -2 is added to CDA module, which is used to switch the output destination (screen or plain text file) of CDA results.
BUG FIXED
  • Fixed the output bug of option 1 and 2 in function 5 of main function 18.
  • In somes cases the ECDA result in CDA module is evidently incorrect.

Version 3.3.2 (Release date: 2014-May-12)
NEW FUNCTIONS
  • New options 5 and 6 are added to subfunction 1 of main function 18. By the former, one can obtain contribution from basis functions and atoms to total transition dipole moment; while by the latter one can obtain atomic transition charges.Mulliken partition is employed to derive the quantities. See corresponding introduction in Section 3.21.1 of the manual.
  • Subfunction 5 of main function 18 (electron excitation analysis module) now supports plain text file as input, that means non-Gaussian users can also use this function to produce transition dipole moments between all excited states. See Section 3.21.5 of the manual for detail. Meantime, a small bug in this subfunction is fixed.
  • In the DOS plotting module (main function 10), up to 10 fragments now can be simultaneously defined, and their colors can be customized, see Section 4.10 for illustration.
IMPROVEMENTS AND CHANGES
  • In option 26 of main function 6, orbital occupation numbers now can be set in a more flexible way.
BUG FIXED
  • Fixed a severe bug in basin analysis, in some cases the calculation range of grid data is not correct!

Version 3.3.1 (First release: 2014-Apr-25, last update: 2014-Apr-26)
  • Subfunction 8 is added to main function 200, which is used calculate polarizability and 1st/2nd/3rd hyperpolarizability by sum-over-states (SOS) method based on CIS/TDHF/TDDFT calculation, see Section 3.200.8 of the manual for detail and Section 4.200.8 for example
  • Subfunction 8 is added to main function 200, which is used to calculate average contact distance between two elements and average coordinate number. This function is very useful for analyzing structure character of atom clusters, see Section 3.200.8 of the manual for detail.
  • Some minor improvements and bug fixes.

Introduction

Multiwfn is the most powerful wavefunction analysis program, supporting 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), 64bit Linux and Mac OS X platforms are supported. The latest version can be downloaded at Multiwfn website http://multiwfn.codeplex.com. 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 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.
  • 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 (DOS).
    • 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.
    • 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 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; calculating HOMA and Bird aromaticity indices; calculating LOLIPOP; calculating intermolecular orbital overlap; Yoshizawa's electron transport route analysis, derive atomic and bond dipole moment in Hilbert space; plotting radial distribution function for a real space function; plotting iso-chemical shielding surface (ICSS); parse the output of polarizability task of Gaussian; calculate overlap integral between the orbitals in two different wavefunctions; calculate polarizability and 1st/2nd/3rd hyperpolarizability by sum-over-states (SOS) method, 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, 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.

Citing & Donating Multiwfn

If Multiwfn is used in your research, this paper should be cited: Tian Lu, Feiwu Chen, J. Comp. Chem. 33, 580-592 (2012)
If quantitative molecular surface analysis module of Multiwfn is involved in your work, also citing this paper is requested: J. Mol. Graph. Model., 38, 314-323 (2012)

Although Multiwfn does not have any financial support, 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.

Related resources and posts

Discussion zone: http://emuch.net/bbs/forumdisplay.php?fid=290&typeid=997&qid=0
Note that this forum needs register.

Multiwfn_logo.png 362KB, high resolution logo of Multiwfn (1306*1228)
Multiwfn_poster.jpg 715KB, presented at the 28th CCS congress (2012, Apr, 13-16)
art_card1.jpg art_card2.jpg art_card3.jpg. Art work of Multiwfn.

"The significance, functions and uses of multifunctional wavefunction analysis program Multiwfn" (in Chinese) http://hi.baidu.com/sobereva/item/896ee3a19f6d7d3c020a4d76

"Tips for getting start with Multiwfn" (in Chinese) http://hi.baidu.com/sobereva/item/896ee3a19f6d7d3c020a4d76

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): Hunan_lecture.part1.rar Hunan_lecture.part2.rar

Slideshow ”Predicting reactive sites" (50p) Predicting reactive sites_EN.pdf

"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: IRCtutorial.rar

"Using Multiwfn to calculate polarizability and hyperpolarizability based on sum-over-states method" (in Chinese) http://hi.baidu.com/sobereva/item/f4960b3314d400be134b1480

"Using Multiwfn to analyze the polarizability and hyperpolarizability outputted by Gaussian09" (in Chinese) http://hi.baidu.com/sobereva/item/512a543f7e4fc7b9623afff4

"Using Multiwfn to plot IR, Raman, UV-Vis, ECD and VCD spectra" (in Chinese) http://hi.baidu.com/sobereva/item/8f3d6c009156806dd55a115e

"Utilizing Multiwfn to calculate transition dipole moment between the excited states outputted by Gaussian" (in Chinese) http://hi.baidu.com/sobereva/item/65016a2bb94fa40976272c89

"Using Multiwfn to study aromaticity by drawing iso-chemical shielding surfaces" (in Chinese) http://hi.baidu.com/sobereva/item/9e672259b67d4d9408be1768

"Drawing AIM topological analysis diagram by combinely using Multiwfn and VMD" (in Chinese) http://hi.baidu.com/sobereva/item/40c03f072667a931a3332a8e

"Studying chemical reaction process via curve map of bond order and anime of ELF/LOL/RDG isosurface" (in Chinese)
http://hi.baidu.com/sobereva/item/e839b2d2efd0aadf241f4015

"Using Multiwfn and VMD to analyze and plot electrostatic potential on molecular surface" (in Chinese) http://hi.baidu.com/sobereva/item/692f9a83d8e9a5c8b071545d

"Using Multiwfn to study weak interaction in molecular dynamics" (in Chinese) http://hi.baidu.com/sobereva/item/bef6c53314d400be124b147f

"Using Multiwfn to perform basin analysis for electron density, ELF, electrostatic potential, density difference and other functions" (in Chinese) http://hi.baidu.com/sobereva/item/47427a1487ce95633e87ce25

"The methods for measuring aromaticity and their calculations in Multiwfn" (in Chinese) http://hi.baidu.com/sobereva/item/0a4fb6fb77c4a648922af224

"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 http://hi.baidu.com/sobereva/item/178fbd02969cb690a2df4375

"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. http://hi.baidu.com/sobereva/item/7cc644e165d9b10c65db00ae

"Using quantitative molecular surface analysis function of Multiwfn to predict reactive site and analyze intermolecular interaction" (in Chinese) http://hi.baidu.com/sobereva/item/6601fff28c4fd9d643c36acc

"Using Multiwfn to draw atomic orbitals, study atomic shell structures and the influence of relativistic effects" (in Chinese) http://hi.baidu.com/sobereva/item/4b3b0f083d82e7103b53eec8

"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. http://hi.baidu.com/sobereva/item/02b67c3ca3aa46c7382ffac6

"Plotting transition density matrix graph to analyze electronic transition" (in Chinese) http://hi.baidu.com/sobereva/item/fe16b92f0c57eaf951fd87c6

"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.
http://hi.baidu.com/sobereva/item/d52876160110ca8d89a956c5

"Using Multiwfn to plot NBO and related orbitals" (in Chinese) http://hi.baidu.com/sobereva/item/b0226b3a534a4b637d034bc5

"Using Multiwfn to plot difference map for electron density" (in Chinese) http://hi.baidu.com/sobereva/item/96eaeb5dd1b12309e7c4a5c1

"Using Multiwfn to perform topology analysis and calculate angle of lone pairs" (in Chinese) http://hi.baidu.com/sobereva/item/c84fa5089156806dd55a11c3

"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. http://hi.baidu.com/sobereva/item/bb1162d881b8d5ee3cc2cbdc

"Visual research of electron localization" (in Chinese) graphically introduced ELF, LOL and laplacian function by using Multiwfn.
http://hi.baidu.com/sobereva/item/4a8aeae2291d8d0f8c3ea8d8

"Making anime to analyze electron structure characteristic" (in Chinese) introduced how to create anime by using Multiwfn and shell script.
http://hi.baidu.com/sobereva/item/c69893149c743a6e70d5e8c3


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 http://people.smu.edu/wzou/program/index.html and consult Section 5.1 of Multiwfn manual.

The VMwfn 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 http://emuch.net/bbs/viewthread.php?tid=7308796&fpage=1


Examples

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 of Multiwfn!
 

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.

NH2COH_NBO_2_56_window.png


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

NH2COH_NBO_2_56_contour_map.png


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

MN-NN_topology.PNG


(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.

pyrazine_ELF_topology.jpg


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

formamide-m3-curve.PNG


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.

Graphene-LOL-3-21g.jpg


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)

ClF3_ESP_b3lyp-cc-pVTZ.png


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

Uracil_del-rho_field.PNG


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

Li6-YZ-ELF.jpg


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.

Urea_RDG.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.

MN-rho-gradient-paths.PNG


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.

MN-defdens.gif


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.

ferrocene-DOS.gif


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.

avglocion_phenol.gif


ESP distribution on van der Waals surface of benzoapyrene diol epoxide. 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 Multiwfn.

BaeP.jpg


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.

H2trilong_all.gif


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.

COBH3_orbintdiagram.png


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.

adenine_ELFbasin.png


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.

Acetic_acid_UV-Vis.png


TODO list

Support Atomic-Orbital-Symmetry Based sigma, pi and delta Decomposition Analysis of Bond Orders (Version 3.4)
Support calculating charge transfer integral (Version 3.4)
Support ADF, Crystal09, and the first-principle programs using plane-wave basis-set
Support distributed multipole analysis (DMA)
Support orbital localization method
Improve the speed of ESP calculation
Support the topology analysis that purely based on grid data (using tricubic interpolation)

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.
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):
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!

The papers used or cited Multiwfn

The papers are sorted according to publication date, the first 250 are listed in pub_1-250.txt

251 Shu-qing Yan, Xiao-hong Li, Quantum Chemical Studies on Structure and Detonation Performance of Bis(2,2-dinitropropyl ethylene)formal, Chinese J. Chem. Phys. (2014)http://scitation.aip.org/content/cps/journal/cjcp/27/1/10.1063/1674-0068/27/01/45-50

252 Haiyang Gu, X. Huang, L. Yao, E. Teye, The Interaction Study of Colorimetric Sensor Array and volatile Organic Compounds using Density Functional Theory, Sensors Journal, IEEE (2014) http://dx.doi.org/10.1109/JSEN.2014.2313001

253 Xuebing Chen, Zhi-Cheng Liu, Li-Feng Yang, Sheng-Jiao Yan, Jun Lin, A Three-Component Catalyst-Free Approach to Regioselective Synthesis of Dual Highly Functionalized Fused Pyrrole Derivatives in Water–Ethanol Media: Thermodynamics versus Kinetics, ACS Sustainable Chem. Eng. (2014) http://pubs.acs.org/doi/abs/10.1021/sc500170d

254 Ekaterina V. Bartashevich, Elena A. Troitskaya, Vladimir G. Tsirelson, The N…I halogen bond in substituted pyridines as viewed by the source function and delocalization indices, Chem. Phys. Lett (2014) http://www.sciencedirect.com/science/article/pii/S0009261414002668

255 Li Qingzhong, Xin Guo, Xin Yang, Wenzuo Li, Jianbo Cheng, Hai-Bei Li, sigma-hole interaction with radical species as electron donors: Does single-electron tetrel bonding exist?, Phys. Chem. Chem. Phys. (2014) http://pubs.rsc.org/en/content/articlelanding/2014/cp/c4cp01209g

256 Ahmet Atac, Caglar Karaca, Salih Gunnaz, Mehmet Karabacak, Vibrational (FT-IR and FT-Raman), electronic (UV-vis.), NMR (1H and 13C) spectra and reactivity analyses of 4,5-dimethyl-o-phenylenediamine, Spectrochimica Acta Part A (2014) http://www.sciencedirect.com/science/article/pii/S138614251400540X

257 E.V. Bartashevich, Y.V. Matveychuk, E.A. Troitskaya, V.G. Tsirelson, Characterizing the multiple non-covalent interactions in n,s-heterocycles – diiodine complexes with focus on halogen bonding, Comp. Theor. Chem. (2014) http://www.sciencedirect.com/science/article/pii/S2210271X14001832

258 Peng Si, jialei liu, Guowei Deng, Heyan Huang, Huajun Xu, Shuhui Bo, Ling Qiu, zhen zhen and xinhou liu, Novel Electro-optic Chromophores Based on Substituted Benzo1,2-b:4,5-b’dithiophene π-Conjugated Bridges, RSC Adv. (2014) http://pubs.rsc.org/en/content/articlelanding/2014/ra/c4ra01767f

259 Zhifeng Li, Xiaoping Yang, Nathan J. DeYonker, Xianyan Xu, Zhen Guo, Cunyuan Zhao, Binding energies and interaction origins between nonclassical single-electron hydrogen, sodium and lithium bonds and neutral boron-containing radicals: a theoretical investigation, Chinese Science Bulletin (2014) http://link.springer.com/article/10.1007/s11434-014-0361-z

260 Bojana D. Ostojić, Branislav Stanković, Dragana S. Đorđević, Theoretical study of the molecular properties of dimethylanthracenes as properties for the prediction of their biodegradation and mutagenicity, Chemosphere (2014) http://www.sciencedirect.com/science/article/pii/S0045653514004160

261 Tian Lu, Sergio Manzetti, Wavefunction and reactivity study of benzoapyrene diol epoxide and its enantiomeric forms, Struct. Chem. (2014) http://link.springer.com/article/10.1007/s11224-014-0430-6

262 Jin-Hua Luo, Quan-Song Li, Li-Na Yang, Zhu-Zhu Sun and Ze-Sheng Li, Theoretical Design of Porphyrazine Derivatives as Promising Sensitizers for Dye-Sensitized Solar Cells, RSC Adv. (2014) http://pubs.rsc.org/en/content/articlehtml/2014/ra/c4ra02204a

263 Rupa S. Madyal and Jyotsna Sudhir Arora, DFT Studies for the Evaluation of Amine Functionalized Polystyrene Adsorbents for Selective Adsorption of Carbon dioxide, RSC Adv. (2014) http://pubs.rsc.org/en/content/articlehtml/2014/ra/c4ra00444b

264 Shubin Liu, Chunying Rong, Tian Lu, Information Conservation Principle Determines Electrophilicity, Nucleophilicity, and Regioselectivity, J. Phys. Chem. A (2014) http://pubs.acs.org/doi/abs/10.1021/jp5032702

265 Shuai Zhang, Chao Zheng He, Pan Pan Zhou, Cheng Lu, Gen Quan Li, Theoretical study of the structures, stabilities, and electronic properties of neutral and anionic Ca2Si n λ (n = 1–8, λ = 0, +1) clusters, Euro. Phys. J. D (2014) http://link.springer.com/article/10.1140/epjd/e2014-40814-3

266 Dianguo Geng, Theoretical investigations on the enhancing effect of the cation–π interaction on the halogen bond in the M∙∙∙HCCX∙∙∙NH3 (M = Li, Na, Cu, Ag, Au+; X = Cl, Br) complexes, J. Mol. Model. (2014) http://link.springer.com/article/10.1007/s00894-014-2235-3

267 Xueli Zhang, Xuedong Gong, Screening Nitrogen-Rich Bases and Oxygen-Rich Acids by Theoretical Calculations for Forming Highly Stable Salts, ChemPhysChem (2014) http://onlinelibrary.wiley.com/doi/10.1002/cphc.201402068/abstract

268 Hai-Bin Li, Ji Zhang, Yong Wu, Jun-Ling Jin, et al., Theoretical study and design of triphenylamine-malononitrile-based p-type organic dyes with different π-linkers for dyes-sensitized solar cells, Dyes and Pigments, 108, 106 (2014) http://www.sciencedirect.com/science/article/pii/S0143720814001570

269 Lidong Li, Jinshan Wang, Xinjun Xu, Yuan Tian and Chuang Yao, Highly Efficient Single Emissive Layer Orange and Two-Element White Organic Light-Emitting Diodes by Solution Process, J. Mater. Chem. C (2014) http://pubs.rsc.org/en/content/articlehtml/2014/tc/c4tc00052h

270 Ehsan Shakerzadeh, Elham Tahmasebi, A study on the influence of intramolecular O-H…X (X=O and S) hydrogen bond formation on the aromaticity of heptafulvene derivatives, in which the methylene is replaced by AlH2-,BH2-, NH and O groups, Comp. Theor. Chem. (2014) http://www.sciencedirect.com/science/article/pii/S2210271X14001996

271 Sonam Bhatia, Prasad V. Bharatam, Study of Divalent N(I) character in medicinally important bis(azole)amine derivatives, J. Org. Chem. (2014) http://pubs.acs.org/doi/abs/10.1021/jo402862r

272 Jun-Hong Zhou, Min-Bo Chen, Wei-Ming Chen, et al. Virtual Screening of Cocrystal Formers for CL-20, J. Mol. Struct. (2014) http://www.sciencedirect.com/science/article/pii/S002228601400461X

273 Tímea R. Kégl, László Kollár, Tamás Kégl, Electronic Structure of Ferrocene-Substituted Cavitands: A QTAIM and NBO Study, J. Quant. Chem. (2014) http://www.hindawi.com/journals/jqc/2014/521037/

274 Mojtaba Alipour, Exploring the role of steric effect in the stability of clusters: Water hexamer as a test case, Chem. Phys. (2014) http://www.sciencedirect.com/science/article/pii/S0301010414000548

275 Jianguo Zhang, Piao He, Kun Wang, et al. Calculations predict a novel desired compound containing eight catenated nitrogen atoms: 1-amino-tetrazolo-4,5-btetrazole, RSC Adv. (2014) http://pubs.rsc.org/en/content/articlehtml/2014/ra/c4ra03515a

276 Seifollah Jalili, Elaheh Hosseinzadeh, Jeremy Schofield, Study of atomic and molecular oxygen chemisorption on BC3 nanotubes with Stone–Wales defects using density functional theory, Chem. Phys., 438, 16 (2014) http://www.sciencedirect.com/science/article/pii/S0301010414001189

277 Qingzhong Li, Hongjie Zhu, Hongying Zhuo, et al. Complexes between hypohalous acids and phosphine derivatives. Pnicogen bond versus halogen bond versus hydrogen bond, Spectrochimica Acta Part A (2014) http://www.sciencedirect.com/science/article/pii/S1386142514007513

278 Hong-Hua Cui, Nan-Nan Wu, Jin-Yun Wang, et al. Pyridyl- and Pyrimidyl-Phosphine-Substituted FeFe-Hydrogenase Mimics: Synthesis, Charaterization and Properties, J. Organomet. Chem. (2014) http://www.sciencedirect.com/science/article/pii/S0022328X14002083

279 Xuelu Ma, Yan-hui Tang, Ming Lei, Bent and Planar Structures of μ-η2: η2-N2 Dinuclear Early Transition Metal Complexes, Dalton. Trans. (2014) http://pubs.rsc.org/en/content/articlehtml/2014/dt/c4dt00646a

280 Luís Pinto da Silva, Joaquim C.G. Esteves da Silva, Structural and Electronic Characterization of a Fridericia heliota Luciferin-related Derivative, Based on Quantum Chemistry, J. Photoch. Photobio. A (2014) http://www.sciencedirect.com/science/article/pii/S1010603014002007

281 Yi-Jun Guo, Bo-Chao Gao, Tao Yang, Shigeru Nagase and Xiang Zhao, Sc2S@C68: an Obtuse Di-scandium Sulfide Cluster Trapped in a C2v Fullerene Cage, Phys. Chem. Chem. Phys. (2014) http://pubs.rsc.org/en/content/articlehtml/2014/cp/c4cp01218f

282 Tatjana S. Pochekutova, Vyacheslav K. Khamylov, Sergey Yu. Ketkov, et al. Synthesis, X-ray investigation and DFT calculations of solvated barium β-diketonate complexes with 18-dibenzocrown-6: Ba(pta)2(18DBC6)(C6H5CH3)2 and Ba(pta)2(18DBC6)(CH2Cl2) (pta =1,1,1-trifluoro-5,5-dimethylhexanedionato-2,4; 18DBC6 = 18-dibenzocrown-6), Polyhedron (2014) http://www.sciencedirect.com/science/article/pii/S0277538714003313

283 Mikhail A. Ogienko, Nikolay A. Pushkarevsky, Anton I. Smolentsev, et al. Metal- and Ligand-Supported Reduction of the {Fe2S2} Cluster as a Path to Formation of Molecular Group 13 Element Complexes {Fe2S2M} (M = Al, Ga), Organometallics (2014) http://pubs.acs.org/doi/abs/10.1021/om401237x

284 Li Xiao-Hong, Zhang Rui-Zhou, Zhang Xian-Zhou, Theoretical Investigation on the Structure, Detonation Performance and Pyrolysis Mechanism of 4,6,8-Trinitro-4,5,7,8-tetrahydro -6H-furazano3,4-f-1,3,5-triazepine, Bull. Korean Chem. Soc., 35, 1479 (2014) http://dx.doi.org/10.5012/bkcs.2014.35.5.1479

285 Jian-Zhao Zhang, Ji Zhang, Hai-Bin Li, Yong Wu, et al. Modulation on charge recombination and light harvesting toward high-performance benzothiadiazole-based sensitizers in dye-sensitized solar cells: A theoretical investigation, J. Power Sources (2014) http://www.sciencedirect.com/science/article/pii/S0378775314007770

286 Sudip Pan, Diego Moreno, José Luis Cabellos, et al. Ab Initio Study on the Stability of NgnBe2N2, NgnBe3N2 and NgBeSiN2 Clusters, ChemPhysChem (2014) http://onlinelibrary.wiley.com/doi/10.1002/cphc.201402101/abstract

287 Jinghui Zeng, Xia Yang, Jiali Liao, et al. A computational study on the complexation of Np(V) with N,N,N’,N’-tetramethyl-3-oxa-glutaramide(TMOGA) and its carboxylate analogs, Phys. Chem. Chem. Phys. (2014) http://pubs.rsc.org/en/content/articlelanding/2014/cp/c4cp01381f#!divAbstract

288 Samiyara Begum, Ranga Subramanian, Reaction of chlorine radical with tetrahydrofuran: a theoretical investigation on mechanism and reactivity in gas phase, J. Mol. Model. (2014) http://link.springer.com/article/10.1007/s00894-014-2262-0#

289 Lourdes del Olmo, Cercis Morera-Boado, Rafael López, José M. García de la Vega, Electron density analysis of 1-butyl-3-methylimidazolium chloride ionic liquid, J. Mol. Model., 20, 2175 (2014) http://link.springer.com/article/10.1007/s00894-014-2175-y

290 Hong-Ying Zhuo, Li-Xia Jiang, Qing-Zhong Li, Wen-Zuo Li, Jian-Bo Cheng, Is there an attractive interaction between two methyl groups?, Chem. Phys. Lett. (2014) http://www.sciencedirect.com/science/article/pii/S0009261414004564

291 Rong-Lin Zhong, Shi-Ling Sun, Hong-Liang Xu, et al. Multi-Lithiation Effect on the First Hyperpolarizability of Carbon-Boron-Nitride Heteronanotubes: Activating Segment Versus Connecting Pattern, J. Phys. Chem. C (2014) http://pubs.acs.org/doi/abs/10.1021/jp503281q

292 Pradeep Risikrishna Varadwaj, Arpita Varadwaj, Bih Jin, Significant evidence of C•••O and C•••C long-range contacts in several heterodimeric complexes of CO with CH3–X, should one refer to them as carbon- and dicarbon-bonds!, Phys. Chem. Chem. Phys. (2014) http://pubs.rsc.org/en/content/articlelanding/2014/cp/c4cp01775g#!divAbstract

293 Han Lv, Hong-Ying Zhuo, Qing-Zhong Li, et al. Halogen bonds with N-heterocyclic carbenes as halogen acceptors: a partially covalent character, Mol. Phys. (2014) http://www.tandfonline.com/doi/abs/10.1080/00268976.2014.926031

294 Senwang Zhang, Xingyong Wang, Yuanting Su, et al. Isolation and reversible dimerization of a selenium–selenium three-electron σ-bond, Nature Comm. (2014) http://www.nature.com/ncomms/2014/140611/ncomms5127/full/ncomms5127.html

295 Alberto Ruiz, Hiram Perez, Cercis Morera Boado, et al. Unusual hydrogen bonds pattern contributing to supramolecular assembly: Conformational study, Hirshfeld surface analysis and density functional calculations of a new steroid derivative, CrystEngComm (2014) http://pubs.rsc.org/en/content/articlehtml/2014/ce/c4ce00709c

296 Peng Li, Wenxia Niu, Tao gao, Investigation of the Reactions of U, U and U2 with Ammonia: Mechanisms and Topological Analysis, RSC Adv. (2014) http://pubs.rsc.org/en/content/articlehtml/2014/ra/c4ra03525a

297 Alexander Trifonov, Dmitrii Lyubov, Anton Cherkasov, Georgii K Fukin, Sergey Yu. Ketkov, Andrei Shavyrin, Trinuclear Alkyl Hydrido Rare-Earth Complexes Supported by Amidopyridinato Ligands: Synthesis, Structures, C-Si Bond Activation and Catalytic Activity in Ethylene Polymerization, Phys. Chem. Chem. Phys. (2014) http://pubs.rsc.org/en/content/articlelanding/2014/dt/c4dt00806e#!divAbstract

298 Kun Yuan, Yi-Jun Guo, Tao Yang, et al. Theoretical insights into the host–guest interactions between 6cycloparaphenyleneacetylene and its anthracene-containing derivative and fullerene C70, J. Phys. Org. Chem. (2014) http://onlinelibrary.wiley.com/doi/10.1002/poc.3324/abstract

299 Xiulin An, Hongying Zhuo, Wenkai Tian, et al. Novel non-covalent interactions involved with the Al13M cluster (M = Li, Na, K, Cu, Ag, Au), Mol. Phys. (2014) http://www.tandfonline.com/doi/abs/10.1080/00268976.2014.920114

300 Hai-Bin Li, Jian-Zhao Zhang, Ji Zhang, et al. Theoretical studies on organic D-π-A sensitizers with planar triphenylamine donor and different π-linkers for dyes-sensitized solar cells, J. Mol. Model. (2014) http://link.springer.com/article/10.1007/s00894-014-2309-2

301 Gang Chen, Wenyan Shi, Mingzhu Xia, Theoretical study of solvent effects on RDX crystal quality and sensitivity using an implicit solvation model, J. Mol. Model. (2014) http://link.springer.com/article/10.1007/s00894-014-2326-1#

302 Jun Zhang, Norah Heinz, Michael Dolg, Understanding Lanthanoid(III) Hydration Structure and Kinetics by Insights from Energies and Wave functions, Inorg, Chem. (2014) http://pubs.acs.org/doi/abs/10.1021/ic500991x

303 Longhua Yang, Yanli Yuan, Hongming Wang, Ning Zhang, Hong Sanguo, Theoretical insights into copper(I)-NHC-catalyzed C-H carboxylation of terminal alkynes with CO2: the reaction mechanisms and the roles of NHC, RSC Adv. (2014) http://pubs.rsc.org/en/content/articlelanding/2014/ra/c4ra00254g#divAbstract

304 Pratim Chattaraj, Ranjita Das, Gas Storage Potential of ExBox4+ and its Li-decorated derivative, Phys. Chem. Chem. Phys. (2014) http://pubs.rsc.org/en/content/articlelanding/2014/cp/c4cp02199a#divAbstract

305 Jian Lv, Yanchao Wang, Li Zhu, Yanming Ma, B38: An All-boron Fullerene Analogue, Nanoscale (2014) http://pubs.rsc.org/EN/content/articlelanding/2014/nr/c4nr01846j#divAbstract

306 Bin Xie, et al. Corrosion Inhibition Performance of Diethylammonium O,O'-Di(2-phenylethyl)dithiophosphate for Q235 Steel in HCl Solution, Journal of Chinese Society for Corrosion and Protection (2014) http://www.jcscp.org/CN/abstract/abstract22416.shtml

307 Huidong Li, Hao Feng, Weiguo Sun, et al. First-Row Transition Metals in Binuclear Cyclopentadienylmetal Derivatives of Tetramethyleneethane: η3,η3 versus η4,η4 Ligand–Metal Bonding Related to Spin State and Metal–Metal Bonds, Organometallics (2014) http://pubs.acs.org/doi/abs/10.1021/om5004072

308 Benjamín Aguilera-Venegas, Hernán Speisky, Identification of the transition state for fast reactions: The trapping of hydroxyl and methyl radicals by DMPO–A DFT approach, J. Mol. Graph. Model. (2014) http://www.sciencedirect.com/science/article/pii/S1093326314001028

309 Gang Chen, Mingzhu Xia, Wu Lei, Fengyun Wang, Xue Dong Gong, Molecular Dynamics investigation of the effect of solvent adsorption on crystal habits of Hexogen, Can. J. Chem. (2014) http://www.nrcresearchpress.com/doi/abs/10.1139/cjc-2014-0243

310 Denis A. Bashirov, Taisiya S. Sukhikh, Natalia V. Kuratieva, et al. Novel applications of functionalized 2,1,3-benzothiadiazoles for coordination chemistry and crystal engineering, Novel applications of functionalized 2,1,3-benzothiadiazoles for coordination chemistry and crystal engineering, RSC adv. (2014) http://pubs.rsc.org/en/content/articlelanding/2014/ra/c4ra03342f#!divAbstract

311 Wenping Lv, Guiju Xu, Hongyan Zhang, et al. Regulation Mechanism of Interlayer Water in Bio-nano Assembly of a β-sheets Protein on Graphene, Arxiv (2014) http://arxiv.org/ftp/arxiv/papers/1406/1406.7508.pdf

312 Ekaterina Vladimirovna Bartashevich, Angel Martin Pendas and Vladimir G. Tsirelson, Anatomy of Intramolecular Atomic Interactions in Halogen-Substituted Trinitromethanes, Phys. Chem. Chem. Phys. (2014) http://pubs.rsc.org/en/content/articlelanding/2014/cp/c4cp01257g#!divAbstract

313 Junqing Yang, Xuedong Gong, Guixiang Wang, A theoretical study of 3, 5-diazido-1, 2, 4-triazole (DATZ): The role of the hydrogen bonding interaction in stabilizing the molecular system, Can. J. Chem (2014) http://www.nrcresearchpress.com/doi/abs/10.1139/cjc-2014-0136

314 Debashis Sahu, Manoj K. Kesharwani, Bishwajit Ganguly, Origin of reversal of stereoselectivity for 4+2 cycloaddition reaction between cyclopentadiene and methyl methacrylate in presence of the chloroloaluminate ionic liquid (1-Ethyl-3-methylimidazoliumchloride): in silico studies, Can. J. Chem. (2014) http://www.nrcresearchpress.com/doi/abs/10.1139/cjc-2014-0189

315 Fangfang Zhou, Jiao Han, Ruirui Liu, Ping Li, Houyu Zhang, Charge-transfer complexes of iodoform with 1,4-dioxane, -dithiane, and -diselenane: theoretical electron density and energy decomposition analysis, Comp. Theor. Chem. (2014) http://www.sciencedirect.com/science/article/pii/S2210271X14002849

316 Wen-Yong Wang, Na-Na Ma, Shi-Ling Sun, Yong-Qing Qiu, Impact of Redox Stimuli on Ferrocene–Buckybowl Complexes: Switchable Optoelectronic and Nonlinear Optical Properties, Organometallics (2014) http://pubs.acs.org/doi/abs/10.1021/om500224g

317 Shuai Zhang, Dai Wei, Hongzhao Liu, Cheng Lu, Genquan Li, Geometrical and Electronic Structure of the Ba-doped Sin (n = 1-12) Cluster: A Density Functional Study, J. Mol. Struct. (2014) http://www.sciencedirect.com/science/article/pii/S0022286014007029

318 Mingjun Sun, Zexing Cao, DFT and TD-DFT studies on osmacycle dyes with tunable photoelectronic properties for solar cells, Theor. Chem. Acc. (2014) http://link.springer.com/article/10.1007/s00214-014-1531-4#

319 Kjell Jorner, Rikard Emanuelsson, Christian Dahlstrand, Impact of Ground- and Excited-State Aromaticity on Cyclopentadiene and Silole Excitation Energies and Excited-State Polarities, Chem.-Euro. J. (2014) http://onlinelibrary.wiley.com/doi/10.1002/chem.201402577/abstract

320 Mojtaba Alipour, Novel Recipe for Double-Hybrid Density Functional Computations of Linear and Nonlinear Polarizabilities of Molecules and Nanoclusters, J. Phys. Chem. A (2014) http://pubs.acs.org/doi/full/10.1021/jp503959w

321 Athanassios C. Tsipis, DFT assessment of the spectroscopic constants and absorption spectra of neutral and charged diatomic species of group 11 and 14 elements, J. Comp. Chem. (2014) http://onlinelibrary.wiley.com/doi/10.1002/jcc.23684/abstract

322 Mondal Sukanta, Pratim Chattaraj, Noble Gas Encapsulation: Clathrate Hydrates and their HF Doped Analogues, Phys. Chem. Chem. Phys. (2014) http://pubs.rsc.org/en/content/articlelanding/2014/cp/c4cp02062f#!divAbstract

323 Xia Yang, Yanni Liang, Songdong Ding, et al. Influence of a Bridging Group and the Substitution Effect of Bis(1,2,4-triazine) N-Donor Extractants on Their Interactions with a NpV Cation, Inorg. Chem. (2014) http://pubs.acs.org/doi/abs/10.1021/ic500138w

324 Riina Aav, Elena Shmatova, Toomas Tamm, Mario Öeren, Computational and Ion Mobility MS Study of (all S)-cyclohexylhemicucurbit6uril Structure and Complexes, Phys. Chem. Chem. Phys. (2014) http://pubs.rsc.org/en/content/articlelanding/2014/cp/c4cp02202e#!divAbstract

325 Xiaorui Liu, Wei Shen, Rongxing He, Yafei Luo, Ming Li, A Strategy to Modulate the Electron-Rich Units in Donor-Acceptor Copolymers for Improvements of Organic Photovoltaics, J. Phys. Chem. C (2014) http://pubs.acs.org/doi/abs/10.1021/jp503248a

326 Hairong Ding, Yunxiang Lu, Weihong Wu, Honglai Liu, Competing hydrogen bonding and halogen bonding interactions in crystal engineering: A case study of bi-functional donor molecules, Chem. Phys. (2014) http://www.sciencedirect.com/science/article/pii/S0301010414001931

327 Peng Li, Wenxia Niu, Tao Gao, Hongyan Wang, Water OH Bond Activation by Gas-Phase Plutonium Atoms: Reaction Mechanisms and Ab Initio Molecular Dynamics Study, ChemPhysChem (2014) http://onlinelibrary.wiley.com/doi/10.1002/cphc.201402327/abstract

328 Fenggang Liu, Haoran Wang, Yuhui Yang, et al. Nonlinear optical chromophores containing novel pyrrole-based bridge: optimization of electro-optic activity and thermal stability by modifying the bridge, J. Mater. Chem. C (2014) http://pubs.rsc.org/en/content/articlelanding/2014/tc/c4tc00900b#!divAbstract

329 Bernardo A. Nogueira, Gulce O Ildiz, João Canotilho, M. Ermelinda S. Eusébio, Rui Fausto, Molecular Structure, Infrared Spectra, Photochemistry and Thermal Properties of 1-Methylhydantoin, J. Phys. Chem. A (2014) http://pubs.acs.org/doi/abs/10.1021/jp505335c

330 Ranjita Das and Pratim Kumar Chattaraj, Host-Guest Interactions in ExBox4+, Arxiv (2014) http://arxiv.org/ftp/arxiv/papers/1407/1407.4565.pdf

Last edited Tue at 9:23 PM by sobereva, version 931