The JANPA project homepage

Some pre-2020 publications in which JANPA was used:

• V. T. Tran, Q. T. Tran Geometric and Electronic Structures of VB₄^0/+ Clusters and Reactivity of the Cationic Cluster with Methane from Quantum Chemical Calculations. J. Phys. Chem. A (2019), 123:9223, DOI: 10.1021/acs.jpca.9b08536
• R. Z. Li, Q. Yuan, Z. Yang, E. Apra, Z. Li, V. A. Azov, K. Kirakci, J. Warneke, X. B. Wang Photoelectron spectroscopy of [Mo₆X₁₄]^2? dianions (X= Cl–I). The Journal of chemical physics (2019), 151:194310, DOI: 10.1063/1.5130185
• M.Fizer, M. Slivka, V. Baumer, M. Slivka, O. Fizer Alkylation of 2-oxo(thioxo)-thieno[2,3-d]pyrimidine-4-ones: Experimental and theoretical study Journal of Molecular Structure (2019), 1198:126858, DOI: 10.1016/j.molstruc.2019.07.105
• T. Johann, D. Leibig, E. Grune, A.H.E. Muller, H. Frey Effect of the Substituent Position on the Anionic Copolymerization of Styrene Derivatives: Experimental Results and Density Functional Theory Calculations Macromolecules (2019), 52:4545-4554, DOI: 10.1021/acs.macromol.9b00747
• T. Yu. Nikolaienko, V. S. Chuiko, L. A. Bulavin The dataset of covalent bond lengths resulting from the first-principle calculations Comput. Theor. Chem. (2019), 1163:112508, DOI: 10.1016/j.comptc.2019.112508
• M. Fizer, O. Fizer, V. Sidey, R. Mariychuk, Y. Studenyak Experimental and theoretical study on cetylpyridinium dipicrylamide - A promising ion-exchanger for cetylpyridinium selective electrodes J. Mol. Struct. (2019), 1187:77-85., DOI: 10.1016/j.molstruc.2019.03.067
• M. T. Nguyen, Q. T. Tran, V.T. Tran The ground and excited low-lying states of VSi₂^0/-/+ clusters from CASSCF/CASPT2 calculations Chem. Phys. Lett.(2019), 721:111-116, DOI: 10.1016/j.cplett.2019.02.043
• E. Nemati-Kande, M. Abbasi, M. D. Mohammadi Feasibility of Pristine and Decorated AlN and SiC Nanotubes in Sensing of Noble Gases: A DFT study ChemistrySelect (2019), 4:2453-2462., DOI: 10.1002/slct.201803934
• N. Boudjemia, K. Jankala, T. Gejo, K. Nagaya, K. Tamasaku, M. Huttula, M. N. Piancastelli, M. Simonbe, M.Ourab Deep core photoionization of iodine in CH₃I and CF₃I molecules: how deep down does the chemical shift reach? Phys. Chem. Chem. Phys. (2019), 21:5448-5454., DOI: 10.1039/C8CP07307D
• T.Yu. Nikolaienko The maximum occupancy condition for the localized property-optimized orbitals Phys. Chem. Chem. Phys. (2019), 21:5285-5294., DOI: 10.1039/C8CP07276K
• E. G. R. de Arruda, B. A. Rocha, M. Barrionuevo, H. M. Aoalsteinsson, F. E. Galdino, W. Loh, F. Lima, C. Abbehausen Zn (II) coordination sphere and chemical structure influence over the reactivity of metallo-β-lactamase model compounds Dalton Transactions. (2019), 48:2900-2916. DOI: 10.1039/C8DT03905D
• T. Yu. Nikolaienko, L. A. Bulavin Localized orbitals for optimal decomposition of molecular properties Int. J. Quantum Chem. (2019), 119:e25798 DOI: 10.1002/qua.25798

• D. W. Szczepanik A simple alternative to the pseudo-Π method Int J Quantum Chem. (2018), 118:e25696. DOI: 10.1002/qua.25696
• F. K. Bine, N. K. Nkungli, T. S. Numbonui , J. Numbonui Ghogomu Structural Properties and Reactive Site Selectivity of Some Transition Metal Complexes of 2, 2'(1E, 1'E)-(ethane-1, 2-diylbis (azan-1-yl-1-ylidene)) bis (phenylmethan-1-yl-1-ylidene) dibenzoic Acid: DFT, Conceptual DFT, QTAIM, and MEP Studies Bioinorganic Chemistry and Applications (2018), 2018: Article ID 4510648 DOI: 10.1155/2018/4510648
• M. Slivka, N. Korol, M. Fizer, V. Baumer, V. Lendel [1,3]Thiazolo[3,2-b][1,2,4]triazol-7-ium salts: synthesis, properties and structural studies Heterocyclic Communications, 2018, 24: 197-203 DOI: 10.1515/hc-2018-0048
• Y. Pavlyukh, E. Rentschler, H. J. Elmers, W. Hubner, G. Lefkidis Magnetism of metallacrown single-molecule magnets: From a simplest model to realistic systems Phys. Rev. B (2018), 97: 214408 DOI: 10.1103/PhysRevB.97.214408
• O. Fizer, M. Fizer, V. Sidey, Y. Studenyak, R. Mariychuk. Benchmark of different charges for prediction of the partitioning coefficient through the hydrophilic/lipophilic index Journal of Molecular Modeling (2018), 24:141 DOI: 10.1007/s00894-018-3692-x
• H. Allal, Y. Belhocine, E. Zouaoui. Computational study of some thiophene derivatives as aluminium corrosion inhibitors Journal of Molecular Liquids (2018), 265:668-678 DOI: 10.1016/j.molliq.2018.05.099
• F. S. Carvalho, J. P. Braga. DFT Study of Small Gold Clusters, Au_n (2 ≤ n ≤ 6): Stability and Charge Distribution Using M08-SO Functional. Brazilian Journal of Physics (2018), 48:390-397 DOI: 10.1007/s13538-018-0577-5
• E. Grune, T. Johann, M. Appold, C. Wahlen, J. Blankenburg, D. Leibig, A. H. E. Muller, M. Gallei, H. Frey, One-Step Block Copolymer Synthesis versus Sequential Monomer Addition: A Fundamental Study Reveals That One Methyl Group Makes a Difference Macromolecules (2018), 51:3527, DOI: 10.1021/acs.macromol.8b00404
• Y. Bazel, M. Leskova, M. Reclo, J. andrejova, A. Simon, M. Fizer, V. Sidey Structural and spectrophotometric characterization of 2-[4-(dimethylamino)styryl]-1-ethylquinolinium iodide as a reagent for sequential injection determination of tungsten Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy (2018), 196: 398-405, DOI: 10.1016/j.saa.2018.02.049
• T. Yu. Nikolaienko, E. S. Kryachko, G. A. Dolgonos. On the existence of He-He bond in the endohedral fullerene Íå₂@C₆₀ J. Comput. Chem. (2018), 39: 1090-1102, DOI: 10.1002/jcc.25061
• T. Yu. Nikolaienko, L. A. Bulavin. Atomic charges for conformationally rich molecules obtained through a modified principal component regression Phys. Chem. Chem. Phys. (2018), 20: 2890-2903 DOI: 10.1039/C7CP05703B

• D. W. Szczepanik, M. Andrzejak, J. Dominikowska, B. Pawelek, T. M. Krygowski, H. Szatylowicz, M. Sola The electron density of delocalized bonds (EDDB) applied for quantifying aromaticity Phys. Chem. Chem. Phys. (2017), 19: 28970-28981 DOI: 10.1039/C7CP06114E
• J. Warneke, G.-L. Hou, E. Apra, C. Jenne, Z. Yang, Z. Qin, K. Kowalski, X.-B. Wang, S. S. Xantheas Electronic Structure and Stability of [B₁₂X₁₂]^2- (X=F-At): A Combined Photoelectron Spectroscopic and Theoretical Study J. Am. Chem. Soc. (2017), 139: 14749–14756 DOI: 10.1021/jacs.7b08598
• M. Fizer, V. Sidey, A. Tupys, Y. Ostapiuk, O. Tymoshuk, Y. Bazel On the structure of transition metals complexes with the new tridentate dye of thiazole series: Theoretical and experimental studies J. Mol. Struct. (2017), 1149: 669-682, DOI: 10.1016/j.molstruc.2017.08.037
• G. Schaftenaar, E.Vlieg, G. Vriend Molden 2.0: quantum chemistry meets proteins J. Comput. Aided Mol. Des. (2017), 31: 789–800, DOI: 10.1007/s10822-017-0042-5
• I.K. Petrushenko, K. B.Petrushenko Physical adsorption of N-containing heterocycles on graphene-like boron nitride-carbon heterostructures: A DFT study Computat. Theor. Chem. (2017), 1117: 162-168, DOI: 10.1016/j.comptc.2017.08.021
• S.S. Sreejith, N. Mohan, M.R. Prathapachandra Kurup. Experimental and theoretical investigations on Pd(II) host-guest compound: Deciphering the structural and electronic features of a potential bioactive complex J. Mol. Struct. (2017), 1145: 170-183, DOI: 10.1016/j.molstruc.2017.05.068
• R. M. Parrish, L. A. Burns, D. G. A. Smith, A. C. Simmonett, A. E. DePrince, E. G. Hohenstein, U. Bozkaya, A. Yu. Sokolov, R. Di Remigio, R. M. Richard, J. F Gonthier, A. M. James, H. R. McAlexander, A. Kumar, M. Saitow, X. Wang, B. P. Pritchard, P. Verma, H. F. Schaefer, K. Patkowski, R. A. King, E. F. Valeev, F. A Evangelista, J. M. Turney, T. D. Crawford, C. D. Sherrill. Psi4 1.1: An Open-Source Electronic Structure Program Emphasizing Automation, Advanced Libraries, and Interoperability J. Chem. Theory Comput. (2017), 13: 3185–3197, DOI: 10.1021/acs.jctc.7b00174
• B. Shong. Adsorption of carbon monoxide on the Si(111)-7 x 7 surface // Appl. Surf. Sci. (2017), 405: 209–214, DOI: 10.1016/j.apsusc.2017.02.063
• J. Y. Lee, A. Kim, W.-S. Oh, B. Shong. Computational study on vapor phase coupling reaction between diiso(thio)cyanates with diamines, diols, and dithiols // Int. J. Quantum Chem. (2017), 117: e25341, DOI: 10.1002/qua.25341
• Y. Zhang, Duan Y., Liu J. The effect of intermolecular hydrogen bonding on the polyaniline water complex // Journal of Cluster Science (2017), 28:1071–1081, DOI: 10.1007/s10876-016-1104-x

• J.H. Lee, J.G. Woo, B. Shong. Tunable adsorption of isocyanides on group 14 (100)-2 x 1 surfaces // Appl. Surf. Sci. (2016), 390: 968-973, DOI: 10.1016/j.apsusc.2016.09.013
• S. Pirhadi, J. Sunseri, D.R. Koes. Open source molecular modeling // J. Mol. Graph. Model. (2016) 69: 127-143, DOI: 10.1016/j.jmgm.2016.07.008
• Y. Zhang, Y. Duan, J. Liu. Time-dependent density functional theory study on the excited-state hydrogen-bonding characteristics of polyaniline in aqueous environment // Spectrochim. Acta A Mol. Biomol. Spectrosc. (2017), 171: 305–310, DOI: 10.1016/j.saa.2016.08.039
• T. Yu. Nikolaienko, L. A. Bulavin, D. M. Hovorun Can we treat ab initio atomic charges and bond orders as conformation-independent electronic structure descriptors? // RSC Adv. (2016), 6: 74785-74796, DOI: 10.1039/C6RA17055B
• S.V. Nikitin, V.V. Nikitin, I.I. Oleynik, I.V. Oleynik, E.G. Bagryanskaya. Activity of phenoxy-imine titanium catalysts in ethylene polymerization: A quantum chemical approach // J. Mol. Catal. A: Chem. (2016), 423: 285-292, DOI: 10.1016/j.molcata.2016.07.010
• F. Teixeira, R. Mosquera, A. Melo, C. Freire, M. N. D. S. Cordeiro Roots of Acetate-Vanadium Linkage Isomerism: A QTAIM Study // Inorg. Chem. (2016), 55:3653–3662, DOI: 10.1021/acs.inorgchem.6b00168
• E. E. Zvereva, S. A. Katsyuba, P. J. Dyson, A. Aleksandrov Solvation of Palladium Clusters in Ionic Liquid: a QM/MM Molecular Dynamics Study // J. Phys. Chem. C. (2016), 120:4596-4604, DOI: 10.1021/acs.jpcc.5b11229
• P. Verma, W.D. Derricotte, F.A. Evangelista. Predicting Near Edge X-ray Absorption Spectra with the Spin-Free Exact-Two-Component Hamiltonian and Orthogonality Constrained Density Functional Theory // J. Chem. Theory Comput. (2016), 12:144–156, DOI: 10.1021/acs.jctc.5b00817

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