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
Developing version of 3.3.6 (last updated 2014-Oct-6):
, new manual:
The latest formal version is 3.3.5 (release date: 2014-Aug-12)
Software manual (with tutorials in Chapter 4):
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)
If you are a Chinese user and the download speed is slow, you can use the mirrow link:
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:
Recent update history
For full update history since version 2.0.1, see
(In development, below updates have been finished)
IMPROVEMENTS AND CHANGES
- The capacity of function 10 in main function 200 has been substantially extended. Now it can output electric/magnetic dipole moment, velocity, kinetic energy and overlap integrals between molecular or other kinds of orbitals. At the same time, the bug of
magnetic dipole moment integrals has been fixed.
- Sections 4.A.5 and 4.1.2 are added to the manual, the former summarized the methods for studying weak interactions in Multiwfn, the latter discussed how to make use of ESP at nuclear positions to predict electrostatic dominated weak interaction energies.
- Option -9 is added to post-process menu of main function 4, by which you can plot the graph only for the regions around interesting atoms.
- Fixed a crashing problem when visualizing orbitals via main function 0 in Linux environment.
(Release date: 2014-Aug-12)
IMPROVEMENTS AND CHANGES
- 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.
- The color of atom spheres in 3D plots now can be adjusted by users. The path of the file recording element color settings is specified by "atmcolorfile" parameter in settings.ini file. See its comment for detail.
- The NBO plot files outputted by NBO 6 are supported.
(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.
- 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.
(Release date: 2014-May-21)
IMPROVEMENTS AND CHANGES
- 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 126.96.36.199 for introduction.
- 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.
- 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.
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), 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 (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 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 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 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, 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, you can transfer to the developer account at BANK OF CHINA (中国银行), name: Tian Lu (卢天), serial no.: 6216610100002728380; or transfer via ZhiFuBao (支付宝) account: firstname.lastname@example.org.
After that, please inform us your transfer by sending an E-mail to email@example.com, then your name will appear on the contributor list. Any amount of donation is accepted and will be greatly appreciated by the developer.
Related resources and posts
Note that this forum needs register.
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
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"
"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)
"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 (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)
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 350 are listed in
351 A. Rita O. Rodrigues, M. Solange D. Carvalho, J. André V. Cardoso, Benzothienoquinolines: New one-pot synthesis and fluorescence studies of their interaction with DNA and polynucleotides, J. Photoch. Photobio. A (2014)
352 Rong-Yi Huang, Jun-Wei Wang, Chen Xue, Shun-Ping Zhao, Heng Xu, Two-level hierarchical entangled framework in a novel copper(I) coordination polymer with multiform helical features and unprecedented self-penetrated subnet, Inorg. Chim. Acta (2014)
353 Lalitha Murugan, Senthilkumar Lakshmipathi, Suresh Bhatia, Influence of In-plane Stone-Thrower-Wales Defects and Edge Functionalisation on the Adsorption of CO2 and H2O on Graphene, RSC Adv. (2014)
354 Qiang Li, Feng Zhao, Shengxian Xu, Hongying Xia, Jinglan Wang, Yibo Wang, Accesses to electronic structures and the excited states of blue luminescent copper(I) complexes containing N-heterocyclic carbene ligands: a DFT/TDDFT exploitation, J. Mol. Model.
355 Yu-Feng Zhang, Rong-Yi Huang, Jun-Wei Wang, et al. Experimental and computational investigation of intermolecular interactions in cyclopentanone with methanol mixture, Chem. Phys. Lett. (2014)
356 Sudip Pan, Diego Moreno, Gabriel Merino, Pratim K. Chattaraj, Stability of Noble-Gas-Bound SiH3+ Clusters, ChemPhysChem (2014)
357 Xue-Bing Chen, Zhi-Cheng Liu, Xinrong Lin, Rong Huang, Sheng-Jiao Yan, Jun Lin, ACS Sustainable Chem. Eng. (2014)
358 Jia Cao, Zhi Xiang Wang, Lou Jun Gao, Feng Fu, Atmospheric nucleation precursors catalyzed isomerization of CH2SH to CH3S: mechanisms and topological analysis, Struct. Chem. (2014)
359 Piotr Matczak, Theoretical investigation of the N → Sn coordination in (Me3SnCN)2, Struct. Chem. (2014)
360 Ying Gao, Heng-Qing Wu, Rong-Lin Zhong, The effect of boron nitride nanotubes size on the HArF interaction by NBO and AIM analysis, Int. J. Quantum. Chem. (2014)
361 Xiaoning Yang, Aurora E. Clark, Preferential Solvation of Metastable Phases Relevant to Topological Control Within the Synthesis of Metal–Organic Frameworks, Inorg. Chem. (2014)
362 Baotao Kang, Hu Shi, Shihai Yan, JIN YONG LEE, Solvent Effect on Electron and Proton Transfer in the Excited State of Hydrogen Bonded Phenol-Imidazole Complex, RSC. Adv. (2014)
363 Pengtang Qi, Yan Zhang, Hongshan Chen, Li-coated B36N24 as potential hydrogen storage material, Comp. Theor. Chem. (2014)
364 赵兴娟, 含铜银金的分子与小分子作用成键本质的理论研究, 山东师范大学硕士论文 (2014)
365 Lei Guo , Weipeng Dong and shengtao Zhang, Theoretical challenges in understanding the inhibition mechanism of copper corrosion in acid media in the presence of three triazole derivatives, RSC Adv. (2014)
366 Yongpeng Yang, Xiangming Wu, Chuan Liu, Shiping Huang, Density Functional Theory Study of Neutral and Singly-Charged (NaBH4)n (n=1-6) Nanoclusters, Chem. Phys. (2014)
367 Sergey V Bondarchuk, Boris F Minaev, Theoretical Study of Relationships between Structural, Optical, Energetic, Magnetic Properties and Reactivity Parameters of Benzidine and its Oxidized Forms, J. Phys. Chem. A (2014)
368 Shuang-Bao Li, Yu-Ai Duan, Yun Geng, Haibin Li, et al. A Designed Bithiopheneimide-Based Conjugated Polymer for Organic Photovoltaic with Ultrafast Charge Transfer at Donor/PC71BM Interface: Theoretical Study and Characterization, Phys. Chem. Chem. Phys.
369 Qun-Yan Wu, Cong-Zhi Wang, Jian-Hui Lan, et al. Theoretical Investigation on Multiple Bonds in Terminal Actinide Nitride Complexes, Inorg. Chem. (2014)
370 M. Carmona-Pichardo, R.L. Camacho-Mendoza, L.A. Zarate Hernandez, et al. Activation of Pt-O and Pt-H bonds: DFT studies on adsorption of
3+ (n = 8 – 9) with Ptn (n=3-7) cluster, Comp. Theor. Chem. (2014)
371 Yuzhen Sun, Wenxiao Pan, Jianjie Fu, Huijuan Li, Aiqian Zhang, Role of intramolecular noncovalent interaction in conformation preference of selected short chain chlorinated paraffins, 34th International Symposium on Halogenated Persistent Organic Pollutants
372 Teng Wang, Jingjing Liu, Dongsheng Zhang, Hong Wei Sun, Probing the origin of opposite ion-pair binding behavior for two new calix4
pyrrole bis-phosphonate receptors, RSC Adv.
373 Jie Han, Xing Dai, Yang Gao, Yan Meng, Zhigang Wang, Defect-induced Strong Localization of Uranium Dicarbide on Graphene Surface, Phys. Chem. Chem. Phys. (2014)
374 Xingyi Huang, Haiyang Gu, Liya Yao, Ernest Teye, Yan Wen, A Study of the Interactions Between Colorimetric Sensor Array and Volatile Organic Compounds, J. Comput. Theor. Nanosci. 11, 2304-2309 (2014)
375 Wenxia Niu, Hong Zhang, Peng Li, Tao Gao,
Gas-phase ammonia activation by Th, Th, and Th2
: Reaction mechanisms, bonding analysis, and rate constants calculations, Int. J. Quantum. Chem. (2014)
376 Xueli zhang, Xuedong Gong, A DFT-D Study on the Stability and Intramolecular Interactions of the Salts of 1,2,3- and 1,2,4-triazoles, Can. J. Chem. (2014)
377 Mohammad Solimannejad, Alireza Gholipour, Mutual interplay between interactions of pi electrons with simultaneous σ-hole interactions: A computational Study, Phys. Chem. Res., 2, 1 (2014)
378 ZHOU Xia-Yu, RONG Chun-Ying, LU Tian, LIU Shu-Bin, Hirshfeld Charge as Quantitative Measure of Electrophilicity and Nucleophilicit: Nitrogen Containing Systems, Acta Phys. Chim. Sin. (2014)
379 Dean Song, Huijuan Liu, aiqian zhang and Jiuhui Qu, Fragmentation of typical sulfonamide drugs via heterolytic bond cleavage and stepwise rearrangement, RSC Adv. (2014)
380 Qiang Zhao, Interplay between halogen and chalcogen bonding in the XCl∙∙∙OCS∙∙∙NH3 (X = F, OH, NC, CN, and FCC) complex, J. Mol. Model. (2014)
381 Cvijeta Jakobušić Brala, Ivana Fabijanić, Ana Karković Marković, Viktor Pilepić, The average local ionization energy and Fukui function of L-ascorbate, the local reactivity descriptors of antioxidant reactivity, Comp. Theor. Chem. (2014)
382 Suhong Huo, Decheng Meng, Xiayan Zhang, Lingpeng Meng, Xiaoyan Li, Bonding analysis of the donor–acceptor sandwiches CpE–MCp (E = B, Al, Ga; M = Li, Na, K; Cp = η5-C5H5), J. Mol. Model. (2014)
383 Junbo Liu, Zhengqiang Dai, Bo Li, Shanshan Tang, Ruifa Jin, Utilization of theoretical studies of the imprinting ratio to guide experimental research into the molecular imprinted polymers formed using enrofloxacin and methacrylic acid, J. Mol. Model. (2014)
384 Morteza Vatanparast, Cooperativity between the halogen bonding and halogen-hydride bonding in NCX⋯NCX⋯HMgY complexes (X=F, Cl, Br; Y=H, F, Cl, Br, CH3, Li), Comp. Theor. Chem. (2014)
385 Jinshan Wang, Xinjun Xu, Yuan Tian, Chuang Yao, Lidong Li, Synthesis, characterization, and application of a novel orange–red iridium(III) phosphor for solution-processed single emissive layer white organic light-emitting diodes, Synthetic. Met., 197, 90
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387 Dong-Mei Tian, Na-Na Ma, Wen-Yong Wang, Jiao Wang, Chang-Li Zhu, Yong-Qing Qiu, Mechanistic insight into the second-order nonlinear optical properties of Ru-coordinated DTE complexes: Photoisomerization, redox, and protonation switches, J. Organomet. Chem.,
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388 Francesco Muniz-Miranda, Maria Cristina Menziani, Alfonso Pedone, DFT and TD-DFT Assessment of the Structural and Optoelectronic Properties of Organic-Ag14 Nanocluster, J. Phys. Chem. A (2014)
389 Nan-nan Liu, Si-meng Gao, Yihong ding, Ca-Ca interaction in inverse sandwich Ca-C8H8-Ca, Dalton Trans. (2014)
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391 Michael B. Pastor, Qinliang Zhao, A DFT Investigation on the Electronic Properties of Octahaloditechnetate Anions: Correlation between Charge and Bond Strength, Inorg. Chim. Acta (2014)
392 Ji Zhang, Jian-Zhao Zhang, Haibin Li, Yong Wu, Yun Geng and Zhong-Min Su, Rational modifications on champion porphyrin dye SM315 by using different electron-withdrawing moieties toward high performance dye-sensitized solar cells, Phys. Chem. Chem. Phys.
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394 Fenggang Liu, Yuhui Yang, Shengyu Cong, Haoran Wang, et al. Comparison of second-order nonlinear optical chromophores with D–π–A, D–A–π–A and D–D–π–A architectures: diverse NLO effects and interesting optical behavior, RSC Adv. (2014)
395 Zhongtao Zhang and C. Heath Turner, Redox Properties of Graphenes Functionalized with Cyclopentadiene–Transition Metal Complexes: A Potential Redox-Active Material, J. Phys. Chem. C (2014)
396 Ekaterina Bartashevich, Elena Troitskaya, Ángel Martín Pendás, Vladimir Tsirelson, Understanding the bifurcated halogen bonding N…Hal…N in bidentate diazaheterocyclic compounds, Comp. Theor. Chem. (2014)
397 YAO Wen-Zhi, LU Zhang-Hui, LI Si-Dian, A Comparative Study of Geometric and Electronic Structures of B2Au4, Al2Au4 and BAlAu4 Based on Ab Initio Theory, Acta Phys. Chim. Sin.
398 Devendra Mani and Elangannan Arunan, The X-C•••π (X=F/Cl/Br/CN) Carbon Bond, J. Phys. Chem. A (2014)
399 Yanhua Wang, Jianying Tong, Weihong Wu, Yunxiang Lu, Halogen bonds between I2 and ion pairs: Interpreting the ability of ionic liquids in efficient capture of radioactive iodine, Comp. Theor. Chem. (2014)
400 Shaminder Singh, Pravin J. Wanjari, Sonam Bhatia, Design, synthesis, biological evaluation and toxicity studies of N,N-disubstituted biguanides as quorum sensing inhibitors. Med. Chem. Res. (2014)
401 Mei-Yu Yeha and Hsin-Chieh Lin, Theoretical analysis of the intermolecular interactions in naphthalene diimide and pyrene complexes, Phys. Chem. Chem. Phys. (2014)
402 Qunyan Wu, Jianhui Lan, Cong-Zhi Wang, Yuliang Zhao, Zhifang Chai and Wei-Qun Shi, Understanding the Interactions of Neptunium and Plutonium Ions with Graphene Oxide: Scalar-relativistic DFT Investigations, J. Phys. Chem. A (2014)
403 Ran Li, Peipei Liu, Shanshan Shen, et al.
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404 Fangfang Zhou, Ruirui Liu, Ping Li and houyu Zhang, On the properties of S∙∙∙O and S∙∙∙π noncovalent interactions: analysis on geometry, interaction energy and electron density, New J. Chem. (2014)
405 Mohammad Reza Bozorgmehr, Jamshidkhan Chamani, Ghodsiye Moslehi, Spectroscopic and DFT investigation of interactions between cyclophosphamide and aspirin with lysozyme as binary and ternary systems, J. Biomol. Struct. Dyn. (2014)
406 Qin Hua Li, Peng Cheng Wang, Ming Lu, The importance of molecular conformation to the properties: a DFT study of the polynitro heterocyclic compounds based on dodecahydrodiimidazo
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