The JANPA project homepage

Program features in brief

NEW!A new version 2.01 of the janpa program is available. This version features implementation of a newly developed localized property-optimized orbitals (LPOs) and 'the Chemist's LPOs' (CLPOs) orbital localization methods thus extending the application range significantly. See this paper for brief review and comparison to some other similar methods. (an older version of the LPO/CLPO paper is available in arXiv) JANPA is a freeware program package initially aimed at performing Natural Population Analysis - a method for partial atomic charges calculation and Natural Atomic Orbital creation. Our independent implementation of the Natural Population Analysis method (see J.Chem.Phys.83, 735) produces the same results as the original NBO program, but is free, open-source, cross-platform and all details of its implementation are described in this paper. Note that by using JAPNA you accept the following License The JANPA package consists of three programs: Janpa - takes MOLDEN-fompatible file as an input and performs NAO/NPA and Wiberg bond indices analysis molden2molden - converts MOLDEN-semi-compatible files produced by particular quantum chemistry packages into MOLDEN-compatible files (in an 'extended' MOLDEN format) nwchem2molden - prepares MOLDEN-compatible files from the results of electronic structure calculation done with NwChem JANPA can be used to analyse electronic structures produced by PSI4, NwChem, ORCA, Gaussian, GAMESS and other popular quantum chemistry packages (see Documentation for details) Quick facts about Janpa JANPA 2.02 (13-01-2019) (excluding Jama library) contains 43 files with 9371 lines of code and 7508 lines of comments. JANPA 2.01 (15-10-2018) (excluding Jama library) contains 46 files with 9390 lines of code and 7551 lines of comments. JANPA 2.00 (12-04-2018) (excluding Jama library) contains 40 files with 8005 lines of code and 6259 lines of comments. JANPA 1.04_r2 (20-07-2016) JANPA (excluding Jama library) contains 31 files with 6061 lines of code and 4947 lines of comments. JANPA 1.03.rc2 (31-10-2014) JANPA (excluding Jama library) contains 29 files with 5837 lines of code and 4861 lines of comments. JANPA 1.02 (07-09-2014) (excluding Jama library distributed with Janpa) consists of 27 source files with 5230 lines of code and 4378 lines of comments (statistics obtained with CLOC tool) JANPA's code has no relation to an original NBO program (developed by University of Wisconsin–Madison-based team) and represents a completely independent implementation of NAO/NPA algorithms.

Getting started with JANPA

• Download the latest version of the package using use one of the following links:
• a cross-platform binaries (.jar files executable on Java virtual machine)
or
• a Source code
The program is developed on the Java platform and is available as both source code and compiled jar files.
Be sure to install Java runtime environment before using JANPA.
If you are not intended to modify source code of teh program simply download its 'binaries' as jar files.
• Documentation
We are continuously working on making JANPA as easy-to-understand and easy-to-use as possible.
The latest version of documentation is available online in Wiki format
• Project home page on Sourceforge.net

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Citation information

• T. Yu. Nikolaienko, L. A. Bulavin, Localized orbitals for optimal decomposition of molecular properties, International Journal of Quantum Chemistry (2019), 119 : e25798, DOI: 10.1002/qua.25798
• T.Y.Nikolaienko, L.A.Bulavin, D.M.Hovorun, JANPA: an open source cross-platform implementation of the Natural Population Analysis on the Java platform, Computational and Theoretical Chemistry (2014), V.1050, P.15-22, DOI: 10.1016/j.comptc.2014.10.002, http://janpa.sourceforge.net

Notes:

• a BibTeX record for this citation is also available
• Elsevier's audio slides (a general five-munutes presentation of the main ideas) of the paper can be viewed and/or downloaded

Some recent publications in which JANPA was used:

• M.Fizer, M.Slivka, N.Korol, O.Fizer Identifying and explaining the regioselectivity of alkylation of 1, 2, 4-triazole-3-thiones using NMR, GIAO and DFT methods. Journal of Molecular Structure (2020), 1223: 128973, DOI: 10.1016/j.molstruc.2020.128973
• M.Damous, H.Allal, Y.Belhocine, S.Maza, H.Merazig Quantum chemical exploration on the inhibition performance of indole and some of its derivatives against copper corrosion Journal of Molecular Liquids (2021), 340, 117136, DOI: 10.1016/j.molliq.2021.117136
• A.M.Okljesa, O.R.Klisuric Synthesis, structural and computational studies of new tetrazole derivatives Journal of Molecular Structure (2021), 1226, 129341, DOI: 10.1016/j.molstruc.2020.129341
• J.Azadmanesh, W.E.Lutz, L.Coates, K.L.Weiss, G.E.Borgstahl Direct detection of coupled proton and electron transfers in human manganese superoxide dismutase Nature communications (2021), 12(1), 1-12, DOI: 10.1038/s41467-021-22290-1
• E.S. Karaman, S.Mitra, J.Young Computational investigation of enhanced properties in functionalized carbon nanotube doped polyvinyl alcohol gel electrolyte systems Physical Chemistry Chemical Physics (2021), 23(37), 21286-21294, DOI: 10.1039/D1CP01927A
• D.Snigur, M.Fizer, A.Chebotarev, O.Lukianova, O.Zhukovetska Spectroscopic and computational studies of erythrosine food dye protonation in aqueous solution Dyes and Pigments (2021), 110028, DOI: 10.1016/j.dyepig.2021.110028
• D.N. Nguyen, H.T. Nguyen, T.-L. Pham, X.-T. Bui, T. T. Duong, J.-J. Jiang, Y.-S. Perng, F. Boujelbane, H.M. Bui Removal of leucomalachite green in an aqueous solution by the electron beam process Journal of Water Process Engineering (2021): 40, 101781, DOI: 10.1016/j.jwpe.2020.101781
• M. Fizer, M. Filep, O. Fizer, O. Fricova, R. Mariychuk Cetylpyridinium picrate: Spectroscopy, conductivity and DFT investigation of the structure of a new ionic liquid Journal of Molecular Structure (2021), 1229: 129803, DOI: 10.1016/j.molstruc.2020.129803
• S. Masuri, M.G. Cabiddu, E. Cadoni, T. Pivetta Hydroxylated 3-(pyridin-2-yl)coumarins as radical scavengers with potent lipoxygenase inhibitor activity New J. Chem. (2021), 45: 10749-10760, DOI: 10.1039/D1NJ01232K
• T.Van Tan, T.Q. Tri, N.M. Thao, T.T.X. Mai, N.T.H. Hanh Low-lying states of TaGe^?/0/+ clusters from the CASPT2 and DMRG-CASPT2 calculations Vietnam Journal of Chemistry (2021), 59: 383-388

• I.O. Bisiriyu, R. Meijboom Adsorption of Cu(II) ions from aqueous solution using pyridine-2,6-dicarboxylic acid crosslinked chitosan as a green biopolymer adsorbent International Journal of Biological Macromolecules (2020), 165: 2484-2493, DOI: 10.1016/j.ijbiomac.2020.10.150
• C. Chiter, A. Bouchama, T. N. Mouas, H. Allal, M. Yahiaoui, I. Warad, A. Zarrouk, A. Djedouani Synthesis, crystal structure, spectroscopic and hirshfeld surface analysis, NCI-RDG, DFT computations and antibacterial activity of new asymmetrical azines, Journal of Molecular Structure (2020), 1217: 128376, DOI: 10.1016/j.molstruc.2020.128376
• D. Olivieri, R. Tarroni, N. Della Ca', R. Mancuso, B. Gabriele, G. Spadoni, C. Carfagna Bis-Alkoxycarbonylation of Acrylic Esters and Amides for the Synthesis of 2-Alkoxycarbonyl or 2-Carbamoyl Succinates. Advanced Synthesis & Catalysis (2020), 362:533, DOI: 10.1002/adsc.201900918
• A. Otero-Calvis, B. Ramirez-Serrano, A. Coello-Velazquez Selectivity in the flotation of copper with xanthate over other ions present in wastewater: An experimental and computational study Journal of Molecular Graphics and Modelling (2020), 98: 107587, DOI: 10.1016/j.jmgm.2020.107587
• S.Masuri, E.Cadoni, M. G.Cabiddu, F.Isaia, M. G.Demuru, L.Moran, D.Bucek, P.Vanhara, J. Havel, T.Pivetta The first copper (ii) complex with 1, 10-phenanthroline and salubrinal with interesting biochemical properties. Metallomics (2020), 12:891-901 , DOI: 10.1039/D0MT00006J
• A. M. Okljesa, O. R. Klisuric Synthesis, structural and computational studies of new tetrazole derivatives. Journal of Molecular Structure, (2020). 129341, DOI: 10.1016/j.molstruc.2020.129341
• M.Park, K. D.Daniels, S. Wu, A. D.Ziska, S. A.Snyder Magnetic ion-exchange (MIEX) resin for perfluorinated alkylsubstance (PFAS) removal in groundwater: Roles of atomic charges for adsorption Water Research, (2020) 115897., DOI: 10.1016/j.watres.2020.115897
• O. Fedyshyn, Y. Bazel', M. Fizer, V. Sidey, J. Imrich, M. Vilkova, O. Barabash, Y. Ostapiuk, O. Tymoshuk Spectroscopic and computational study of a new thiazolylazonaphthol dye 1-[(5-(3-nitrobenzyl)-1, 3-thiazol-2-yl) diazenyl] naphthalen-2-ol. Journal of Molecular Liquids (2020), 304:112713, DOI: 10.1016/j.molliq.2020.112713
• T. H. Tran, Q. T. Tran Mechanism of the Reaction of VB₅⁺ Cluster with Methane from Density Functional Theory Calculations. Computational and Theoretical Chemistry (2020), 1173:112701, DOI: 10.1016/j.comptc.2020.112701
• N. Ammouchi, H. Allal, Y. Belhocine, S. Bettaz, E. Zouaoui DFT computations and molecular dynamics investigations on conformers of some pyrazinamide derivatives as corrosion inhibitors for aluminum. Journal of Molecular Liquids (2020), 300:112309 , DOI: 10.1016/j.molliq.2019.112309

* see also some recent review papers in which JANPA has been mentioned (although not used directly) as an important tool:

• E. Apra, et al., NWChem: Past, present, and future The Journal of chemical physics (2020), 152: 184102, DOI: 10.1063/5.0004997
• D.G.A. Smith, et al., PSI4 1.4: Open-source software for high-throughput quantum chemistry The Journal of Chemical Physics (2020), 152:184108, DOI: 10.1063/5.0006002

The list of pre-2020 papers is available here

Contacts / How to help the project