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C.T. Campos & F.E. Jorge. (2013) Triple zeta quality basis sets for atoms Rb through Xe: application in CCSD(T) atomic and molecular property calculations. Molecular Physics 111:2, pages 167-173.
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Evgeny A. Dukhnovsky, Alexander S. Novikov, Alexey S. Kubasov, Alexander V. Borisov, Nkumbu Donovan Sikaona, Anatoly A. Kirichuk, Victor N. Khrustalev, Andreii S. Kritchenkov & Alexander G. Tskhovrebov. (2024) Halogen Bond-Assisted Supramolecular Dimerization of Pyridinium-Fused 1,2,4-Selenadiazoles via Four-Center Se2N2 Chalcogen Bonding. International Journal of Molecular Sciences 25:7, pages 3972.
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M. A. Vershinin, A. S. Novikov, M. N. Sokolov & S. A. Adonin. (2024) Heteroleptic Zn(II) Halide Complexes with Iodine-Substituted Benzonitriles: Peculiarities of the Halogen Bond in the Solid State. Russian Journal of Coordination Chemistry 50:1, pages 1-6.
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Pratima Debnath, Paresh Debnath, Subhadip Roy, Maisnam Babita Devi, Mutum Mona Devi, Kananbala Sarangthem, S. Sureshkumar Singh, Manojit Roy, Alexander S. Novikov & Tarun Kumar Misra. (2024) Azo-benzoic acid derivatives directed dinuclear and tetranuclear association of trimethyltin(IV) complex components and their biological activities. Inorganica Chimica Acta 559, pages 121805.
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Kenneth G. Dyall. 2024. Comprehensive Computational Chemistry. Comprehensive Computational Chemistry
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Rodolphe Kinghat, Abderrahim Khatyr, Michael Knorr, Carsten Strohmann & Marek M. Kubicki. (2023) 4,4-Bis(isopropylthio)-1,1-diphenyl-2-azabuta-1,3-diene Adducts with Cadmium(II), Mercury(II) and Copper(I) Iodides: Crystal, Molecular and Electronic Structures of d10 Transition Metal Chelate Complexes. Chemistry 6:1, pages 62-80.
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Andreea Dogaru, Adrian A. Apostol, Catalin Maxim, Mihai Raduca, Alexander S. Novikov, Alina Nicolescu, Calin Deleanu, Simona Nica & Marius Andruh. (2023) Halogen bonded supramolecular assemblies constructed from azulene derivatives and perfluorinated di-/triiodobenzenes. CrystEngComm 25:37, pages 5243-5261.
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Min Zhang, Wanjing Zhang & Guangchao Liang. (2023) Theoretical Investigations on the Agostic Interactions of the Molybdenum and Manganese Complexes. European Journal of Inorganic Chemistry 26:24.
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Elena E. Bardina, Eugeniya V. Makotchenko, Kirill P. Birin, Iraida A. Baidina, Taisiya S. Sukhikh, Alexander S. Novikov, Yulia G. Gorbunova, Aslan Yu. Tsivadze & Artem L. Gushchin. (2023)
Noncovalent interactions in gold(
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Nikolai F. Romashev, Ivan V. Bakaev, Veronika I. Komlyagina, Pavel A. Abramov, Irina V. Mirzaeva, Vladimir A. Nadolinny, Alexander N. Lavrov, Nikolai B. Kompan’kov, Artem A. Mikhailov, Iakov S. Fomenko, Alexander S. Novikov, Maxim N. Sokolov & Artem L. Gushchin. (2023) Iridium Complexes with BIAN-Type Ligands: Synthesis, Structure and Redox Chemistry. International Journal of Molecular Sciences 24:13, pages 10457.
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Iakov S. Fomenko, Olga S. Koshcheeva, Nina I. Kuznetsova, Tatyana V. Larina, Marko I. Gongola, Medhanie Afewerki, Pavel A. Abramov, Alexander S. Novikov & Artem L. Gushchin. (2023) Novel Copper(II) Complexes with BIAN Ligands: Synthesis, Structure and Catalytic Properties of the Oxidation of Isopropylbenzene. Catalysts 13:5, pages 849.
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Alexander S. Mikherdov, Mingoo Jin & Hajime Ito. (2023)
Exploring Au(
i
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i
) aryl complexes in crystalline media
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Catriona A. O’Shea, Rasmus Fromsejer, Stephan P. A. Sauer, Kurt V. Mikkelsen & Lars Hemmingsen. (2023)
Calculation of electric field gradients in Cd(
ii
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M. A. Vershinin, A. S. Novikov & S. A. Adonin. (2023) Halide Complexes [(2-Br-5-MePy)2ZnX2] (X = Cl, Br): Structure and Noncovalent Interactions in the Crystal Structure. Координационная химия 49:5, pages 298-302.
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T. V. Balashova, S. K. Polyakova, A. A. Fagin, V. A. Ilichev, K. A. Kozhanov, E. V. Baranov, G. K. Fukin & M. N. Bochkarev. (2023) The First Perylene Complexes of Neodymium and Dysprosium. Координационная химия 49:5, pages 259-268.
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M. A. Vershinin, A. S. Novikov & S. A. Adonin. (2023) Halide Complexes [(2-Br-5-MePy)2ZnX2] (X = Cl, Br): Structure and Noncovalent Interactions in the Crystal Structure. Russian Journal of Coordination Chemistry 49:5, pages 294-298.
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Martin Schoeller, Milan Piroš, Karol Lušpai, Jana Braniša & Ján Moncol. (2023) Synthesis, Crystal Structure, Hirshfeld Surfaces Analysis, Interaction with DNA and Comparation of Different Bases in Hirshfeld Atom Refinement of New Polymorph of Chlorido(η6-p-cymene)(diclofenac)Ruthenium(II) Organometallic Compound. Inorganics 11:5, pages 190.
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Leandro A. Faustino, Antonio E. H. Machado, Pedro I. S. Maia, Javier J. Concepcion & Antonio Otavio T. Patrocinio. (2023)
Electrocatalytic properties of a novel ruthenium(
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Renan C.F. Leitao, Francisco Silva, Gabriel H. Ribeiro, Isabel C. Santos, Joana F. Guerreiro, Filipa Mendes, Alzir A. Batista, Fernando R. Pavan, Pedro Ivo da S. Maia, António Paulo & Victor M. Deflon. (2023) Gallium and indium complexes with isoniazid-derived ligands: Interaction with biomolecules and biological activity against cancer cells and Mycobacterium tuberculosis. Journal of Inorganic Biochemistry 240, pages 112091.
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Ludmila G. Lavrenova, Alina I. Ivanova, Lyudmila A. Glinskaya, Alexander V. Artem'ev, Alexander N. Lavrov, Alexander S. Novikov & Pavel A. Abramov. (2023) Halogen Bonding Channels for Magnetic Exchange in Cu(II) Complexes with 2,5‐Di(methylthio)‐1,3,4‐thiadiazole. Chemistry – An Asian Journal 18:4.
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Yan V. Demyanov, Evgeniy H. Sadykov, Marianna I. Rakhmanova, Alexander S. Novikov, Irina Yu. Bagryanskaya & Alexander V. Artem’ev. (2022) Tris(2-Pyridyl)Arsine as a New Platform for Design of Luminescent Cu(I) and Ag(I) Complexes. Molecules 27:18, pages 6059.
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Pavel A. Petrov, Elizaveta A. Filippova, Taisiya S. Sukhikh, Alexander S. Novikov & Maxim N. Sokolov. (2022) Sterically Hindered Tellurium(IV) Catecholate as a Lewis Acid. Inorganic Chemistry 61:24, pages 9184-9194.
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Nikita Y. Shmelev, Tesfu H. Okubazghi, Pavel A. Abramov, Mariana I. Rakhmanova, Alexander S. Novikov, Maxim N. Sokolov & Artem L. Gushchin. (2022) Asymmetric Coordination Mode of Phenanthroline-like Ligands in Gold(I) Complexes: A Case of the Antichelate Effect. Crystal Growth & Design 22:6, pages 3882-3895.
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R. Centoducatte, A.Z. de Oliveira, F.E. Jorge & G.G. Camiletti. (2022) ZORA double zeta basis sets for fifth row elements: Application in studies of electronic structures of atoms and molecules. Computational and Theoretical Chemistry 1207, pages 113511.
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Sebastian Gillhuber, Yannick J. Franzke & Florian Weigend. (2021) Paramagnetic NMR Shielding Tensors and Ring Currents: Efficient Implementation and Application to Heavy Element Compounds. The Journal of Physical Chemistry A 125:44, pages 9707-9723.
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Mikhail A. Bondarenko, Alexander S. Novikov, Taisiya S. Sukhikh, Ilya V. Korolkov, Maxim N. Sokolov & Sergey A. Adonin. (2021) Mono- and binuclear Cu (II) 3,5-diiodosalicylates: Structures and features of non-covalent interactions in crystalline state. Journal of Molecular Structure 1244, pages 130942.
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Zarina M. Efimenko, Anton V. Rozhkov, Vitalii V. Suslonov, Maxim L. Kuznetsov, Vadim Yu. Kukushkin & Nadezhda A. Bokach. (2021) Copper(II)-Mediated Iodination of 1-Nitroso-2-naphthol. Molecules 26:18, pages 5708.
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Nikita Y. Shmelev, Tesfu H. Okubazghi, Pavel A. Abramov, Vladislav Y. Komarov, Mariana I. Rakhmanova, Alexander S. Novikov & Artem L. Gushchin. (2021)
Intramolecular aurophilic interactions in dinuclear gold(
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Pavel A. Abramov, Alexander S. Novikov & Maxim N. Sokolov. (2021) Interactions of aromatic rings in the crystal structures of hybrid polyoxometalates and Ru clusters. CrystEngComm 23:36, pages 6409-6417.
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M. A. Bondarenko, A. S. Novikov, K. V. Chernova, M. N. Sokolov & S. A. Adonin. (2021) 2-METHYLPYRIDINIUM SALT OF PENTAIODOBENZOIC ACID: ROLE OF THE HALOGEN BOND IN THE FORMATION OF A CRYSTAL PACKING. Journal of Structural Chemistry 62:8, pages 1237-1242.
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Antônio Canal Neto, Amanda Z. de Oliveira, Francisco Elias Jorge & Giuseppi G. Camiletti. (2021) ZORA all-electron double zeta basis sets for the elements from H to Xe: application in atomic and molecular property calculations. Journal of Molecular Modeling 27:8.
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Sebastian Holsten, Lorraine A. Malaspina, Florian Kleemiss, Stefan Mebs, Emanuel Hupf, Simon Grabowsky & Jens Beckmann. (2021)
Different Reactivities of (5-Ph
2
P-Ace-6-)
2
MeSiH toward the Rhodium(I) Chlorides [(C
2
H
4
)
2
RhCl]
2
and [(CO)
2
RhCl]
2
. Hirshfeld Atom Refinement of a Rh–H···Si Interaction
. Organometallics 40:13, pages 2027-2038.
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Maria V. Kashina, Daniil M. Ivanov & Mikhail A. Kinzhalov. (2021) The Isocyanide Complexes cis-[MCl2(CNC6H4-4-X)2] (M = Pd, Pt; X = Cl, Br) as Tectons in Crystal Engineering Involving Halogen Bonds. Crystals 11:7, pages 799.
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Alexander S. Novikov & Artem L. Gushchin. (2021)
Trinuclear molybdenum clusters with sulfide bridges as potential anionic receptors
via
chalcogen bonding
. CrystEngComm 23:26, pages 4607-4614.
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Sylwia Pawlędzio, Maura Malinska, Magdalena Woińska, Jakub Wojciechowski, Lorraine Andrade Malaspina, Florian Kleemiss, Simon Grabowsky & Krzysztof Woźniak. (2021) Relativistic Hirshfeld atom refinement of an organo-gold(I) compound. IUCrJ 8:4, pages 608-620.
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Alexander G. Tskhovrebov, Alexander S. Novikov, Boris S. Tupertsev, Alexey A. Nazarov, Anastasia A. Antonets, Artyom A. Astafiev, Andreii S. Kritchenkov, Alexey S. Kubasov, Valentine G. Nenajdenko & Victor N. Khrustalev. (2021) Azoimidazole gold(III) complexes: Synthesis, structural characterization and self-assembly in the solid state. Inorganica Chimica Acta 522, pages 120373.
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Unusual π–π interactions directed by the [{(C
6
H
6
)Ru}
2
W
8
O
30
(OH)
2
]
6−
hybrid anion
. CrystEngComm 23:23, pages 4125-4135.
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Mikhail A. Vershinin, Marianna I. Rakhmanova, Alexander S. Novikov, Maxim N. Sokolov & Sergey A. Adonin. (2021) Zn(II) Heteroleptic Halide Complexes with 2-Halopyridines: Features of Halogen Bonding in Solid State. Molecules 26:11, pages 3393.
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M. A. Bondarenko, A. S. Novikov & S. A. Adonin. (2021) Mononuclear Zn(II) 3,5-Diiodosalicylate Complex with 3-Chloropyridine: Synthesis and Features of Non-Covalent Interactions in the Solid State. Russian Journal of Inorganic Chemistry 66:6, pages 814-819.
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Sergey V. Baykov, Sofia I. Presnukhina, Alexander S. Novikov, Anton A. Shetnev, Vadim P. Boyarskiy & Vadim Yu. Kukushkin. (2021) 2,5-Dibromothiophenes: Halogen Bond Involving Packing Patterns and Their Relevance to Solid-State Polymerization. Crystal Growth & Design 21:4, pages 2526-2540.
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Maxim L. Kuznetsov. (2021) Strength of the [Z–I···Hal]− and [Z–Hal···I]− Halogen Bonds: Electron Density Properties and Halogen Bond Length as Estimators of Interaction Energy. Molecules 26:7, pages 2083.
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Mikhail A. Bondarenko, Alexander S. Novikov, Pavel A. Abramov, Ilyas F. Sakhapov, Maxim N. Sokolov & Sergey A. Adonin. (2021) 2,3,4,5-Tetraiodopyrrole as a building block for halogen bonding: Formation of supramolecular hybrids with organic iodide salts in solid state. Journal of Molecular Structure 1230, pages 129931.
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Wataru Ito, Shingo Hattori, Mio Kondo, Hiroki Sakagami, Osamu Kobayashi, Takayoshi Ishimoto & Kazuteru Shinozaki. (2021)
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Irina S. Aliyarova, Daniil M. Ivanov, Natalia S. Soldatova, Alexander S. Novikov, Pavel S. Postnikov, Mekhman S. Yusubov & Vadim Yu. Kukushkin. (2021) Bifurcated Halogen Bonding Involving Diaryliodonium Cations as Iodine(III)-Based Double-σ-Hole Donors. Crystal Growth & Design 21:2, pages 1136-1147.
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Michal H. Kolář, Denisa Suchá & Michal Pitoňák. (2020)
Assessment of scalar relativistic effects on halogen bonding and
σ
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Alexis Otero-Calvis, Beatriz Ramírez-Serrano & Alfredo Coello-Velázquez. (2020) 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 98, pages 107587.
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F.N.N. Pansini, M. de Campos, A.C. Neto & C.S. Sergio. (2020) Theoretical study of the electronic structure and electrical properties of Al-doped niobium clusters. Chemical Physics 535, pages 110778.
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Marcelo J.S. Oliveira, Rafael J.G. Rubira, Leonardo N. Furini, Augusto Batagin-Neto & Carlos J.L. Constantino. (2020) Detection of thiabendazole fungicide/parasiticide by SERS: Quantitative analysis and adsorption mechanism. Applied Surface Science 517, pages 145786.
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Vitalii V. Suslonov, Anastasiya A. Eliseeva, Alexander S. Novikov, Daniil M. Ivanov, Alexey Yu. Dubovtsev, Nadezhda A. Bokach & Vadim Yu. Kukushkin. (2020)
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ii
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Andrey N. Usoltsev, Alexander S. Novikov, Boris A. Kolesov, Katerina V. Chernova, Pavel E. Plyusnin, Vladimir P. Fedin, Maxim N. Sokolov & Sergey A. Adonin. (2020) Halogen···halogen contacts in triiodide salts of pyridinium-derived cations: Theoretical and spectroscopic studies. Journal of Molecular Structure 1209, pages 127949.
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Mariya A. Kryukova, Alexander V. Sapegin, Alexander S. Novikov, Mikhail Krasavin & Daniil M. Ivanov. (2020) New Crystal Forms for Biologically Active Compounds. Part 2: Anastrozole as N-Substituted 1,2,4-Triazole in Halogen Bonding and Lp-π Interactions with 1,4-Diiodotetrafluorobenzene. Crystals 10:5, pages 371.
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M. A. Bondarenko, S. A. Adonin, A. S. Novikov, M. N. Sokolov & V. P. Fedin. (2020) Supramolecular Bromoantimonate(V) Polybromide (2,6-BrPyH)3[SbBr6]{(Br2)Br} · 2H2O: Specific Features of Halogen···Halogen Contacts in the Crystal Structure. Russian Journal of Coordination Chemistry 46:5, pages 302-307.
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S. A. Adonin, A. S. Novikov, Yu. K. Smirnova, Z. R. Tushakova & V. P. Fedin. (2020) Heteroligand Cu(II) Complexes with 2-Halogenopyridines: Crystal Structure and Features of Halogen⋯Halogen Contacts in the Solid State. Journal of Structural Chemistry 61:5, pages 712-718.
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Anh L. Tran & Emilie B. Guidez. (2020) Quantum Mechanical Modeling of the Interactions between Noble Metal (Ag and Au) Nanoclusters and Water with the Effective Fragment Potential Method. ACS Omega 5:13, pages 7446-7455.
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Natalia S. Soldatova, Vitalii V. Suslonov, Troyana Yu. Kissler, Daniil M. Ivanov, Alexander S. Novikov, Mekhman S. Yusubov, Pavel S. Postnikov & Vadim Yu. Kukushkin. (2020) Halogen Bonding Provides Heterooctameric Supramolecular Aggregation of Diaryliodonium Thiocyanate. Crystals 10:3, pages 230.
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Andrey N. Usoltsev, Sergey A. Adonin, Alexander S. Novikov, Pavel A. Abramov, Maxim N. Sokolov & Vladimir P. Fedin. (2020)
Chlorotellurate(
iv
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2
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Alexander V. Buldakov, Mikhail A. Kinzhalov, Mariya A. Kryukova, Daniil M. Ivanov, Alexander S. Novikov, Andrey S. Smirnov, Galina L. Starova, Nadezhda A. Bokach & Vadim Yu. Kukushkin. (2020)
Isomorphous Series of Pd
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Sergey A. Adonin, Andrey N. Usoltsev, Alexander S. Novikov, Boris A. Kolesov, Vladimir P. Fedin & Maxim N. Sokolov. (2020) One- and Two-Dimensional Iodine-Rich Iodobismuthate(III) Complexes: Structure, Optical Properties, and Features of Halogen Bonding in the Solid State. Inorganic Chemistry 59:5, pages 3290-3296.
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Sergey A. Adonin, Mikhail A. Bondarenko, Alexander S. Novikov, Pavel E. Plyusnin, Ilya V. Korolkov, Maxim N. Sokolov & Vladimir P. Fedin. (2020) Five new Sb(V) bromide complexes and their polybromide derivatives with pyridinium-type cations: Structures, thermal stability and features of halogen⋯halogen contacts in solid state. Inorganica Chimica Acta 502, pages 119278.
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Zarina M. Efimenko, Alexander S. Novikov, Daniil M. Ivanov, Alexandr V. Piskunov, Anatoly A. Vereshchagin, Oleg V. Levin, Nadezhda A. Bokach & Vadim Yu. Kukushkin. (2020)
The (Dioximate)Ni
II
/I
2
System: Ligand Oxidation and Binding Modes of Triiodide Species
. Inorganic Chemistry 59:4, pages 2316-2327.
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Crossref
Sergey V. Baykov, Sergey I. Filimonov, Anton V. Rozhkov, Alexander S. Novikov, Ivan V. Ananyev, Daniil M. Ivanov & Vadim Yu. Kukushkin. (2019)
Reverse Sandwich Structures from Interplay between Lone Pair−π-Hole Atom-Directed C···d
z
2
[M] and Halogen Bond Interactions
. Crystal Growth & Design 20:2, pages 995-1008.
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Crossref
S. A. Adonin, A. S. Novikov & V. P. Fedin. (2020) Heteroleptic Binuclear Iodoacetate Copper(II) Complexes with 3-Bromopyridine and 4-Ethylpyridine: Crystal Structures and Peculiarities of Contacts Halogen···Halogen. Russian Journal of Coordination Chemistry 46:2, pages 119-124.
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Crossref
Anton V. Rozhkov, Daniil M. Ivanov, Alexander S. Novikov, Ivan V. Ananyev, Nadezhda A. Bokach & Vadim Yu. Kukushkin. (2020)
Metal-involving halogen bond Ar–I⋯[d
z2
Pt
II
] in a platinum acetylacetonate complex
. CrystEngComm 22:3, pages 554-563.
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Crossref
Goran Bačić, Conor D. RankineJason D. Masuda, Derek A. Wann & Seán T. Barry. (2020) Volatile and Thermally Stable Polymeric Tin Trifluoroacetates. Inorganic Chemistry 59:2, pages 996-1005.
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Anastasiya A. Eliseeva, Daniil M. Ivanov, Alexander S. Novikov, Anton V. Rozhkov, Ilya V. Kornyakov, Alexey Yu. Dubovtsev & Vadim Yu. Kukushkin. (2020)
Hexaiododiplatinate(
ii
) as a useful supramolecular synthon for halogen bond involving crystal engineering
. Dalton Transactions 49:2, pages 356-367.
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Crossref
S. A. Adonin, A. S. Novikov & V. P. Fedin. (2020) Crystal Structure of the Heteroligand Complex [(2-Br-5-MePy)2CoCl2] · (2-Br-5-MePy): Formation of Supramolecular Associates due to the Halogen Bond. Russian Journal of Coordination Chemistry 46:1, pages 37-41.
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Ekaterina A. Kostenko, Sergey V. Baykov, Alexander S. Novikov & Vadim P. Boyarskiy. (2020) Nucleophilic properties of the positively charged metal center in the solid state structure of Palladium(II)-Terpyridine complex. Journal of Molecular Structure 1199, pages 126957.
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Crossref
A. V. Rozhkov & A. S. Novikov. (2019) Synthesis, Structure, and Luminescence Properties of Boron Complex with 4-Bromo-2-(1H-imidazo[4,5-f][1,10]phenanthrolin-2-yl)phenoxide Ligand. Russian Journal of General Chemistry 89:11, pages 2246-2250.
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Crossref
Magdalena Woinska, Monika Wanat, Przemyslaw Taciak, Tomasz Pawinski, Wladek Minor & Krzysztof Wozniak. (2019)
Energetics of interactions in the solid state of 2-hydroxy-8-
X
-quinoline derivatives (
X
= Cl, Br, I, S-Ph): comparison of Hirshfeld atom, X-ray wavefunction and multipole refinements
. IUCrJ 6:5, pages 868-883.
Crossref
Crossref
Tsung-Lung Li & Wen-Cai Lu. (2019) Photoemission spectroscopy of rubrene thin films doped with heavy alkali metal: A first-principles investigation. Journal of Physics and Chemistry of Solids 132, pages 1-9.
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Crossref
Maxim L. Kuznetsov. (2019) Relationships between Interaction Energy and Electron Density Properties for Homo Halogen Bonds of the [(A)nY–X···X–Z(B)m] Type (X = Cl, Br, I). Molecules 24:15, pages 2733.
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Crossref
Heath D. Watts, Peggy A. O’Day & James D. Kubicki. (2019) Gibbsite (100) and Kaolinite (100) Sorption of Cadmium(II): A Density Functional Theory and XANES Study of Structures and Energies. The Journal of Physical Chemistry A 123:29, pages 6319-6333.
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Igor D. Gorokh, Sergey A. Adonin, Alexander S. Novikov, Andrey N. Usoltsev, Pavel E. Plyusnin, Ilya V. Korolkov, Maxim N. Sokolov & Vladimir P. Fedin. (2019) Halobismuthates with 3-iodopyridinium cations: Halogen bonding-assisted crystal packing. Polyhedron 166, pages 137-140.
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Crossref
Adam Olejniczak, Bartłomiej Cichy & Wiesław Stręk. (2019) DFT calculations of metal-organic I-III-VI semiconductor clusters: Benchmark of exchange-correlation functionals and localized basis sets. Computational Materials Science 163, pages 186-195.
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Lukáš F. Pašteka, Yongliang Hao, Anastasia Borschevsky, Victor V. Flambaum & Peter Schwerdtfeger. (2019) Material Size Dependence on Fundamental Constants. Physical Review Letters 122:16.
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Noemí Andrade-López, Simplicio González-Montiel, Ángel Ramos-Espinosa, Rosa L. Camacho-Mendoza, José Manuel Vásquez-Pérez, Gloria Sánchez-Cabrera & Francisco Javier Zuno-Cruz. (2019) Experimental and theoretical studies of palladium(II) and platinum(II) complexes derived from di-(2-pyridyl)methyl-N,N′-dibenzyldithiocarbamate. Polyhedron 162, pages 177-185.
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Crossref
Mariya A. Kryukova, Alexander V. Sapegin, Alexander S. Novikov, Mikhail Krasavin & Daniil M. Ivanov. (2019)
Non-covalent interactions observed in nevirapinium pentaiodide hydrate which include the rare I
4
–I
−
···O=C halogen bonding
. Zeitschrift für Kristallographie - Crystalline Materials 234:2, pages 101-108.
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Crossref
Uladzislava Dabranskaya, Daniil M. Ivanov, Alexander S. Novikov, Yury V. Matveychuk, Nadezhda A. Bokach & Vadim Yu. Kukushkin. (2018)
Metal-Involving Bifurcated Halogen Bonding C–Br···η
2
(Cl–Pt)
. Crystal Growth & Design 19:2, pages 1364-1376.
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Crossref
Saif Ullah, Pablo A. Denis & Fernando Sato. (2019) Coupled cluster investigation of the interaction of beryllium, magnesium, and calcium with pyridine: Implications for the adsorption on nitrogen-doped graphene. Computational and Theoretical Chemistry 1150, pages 57-62.
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Mariya Kryukova, Alexander Sapegin, Alexander Novikov, Mikhail Krasavin & Daniil Ivanov. (2019) New Crystal Forms for Biologically Active Compounds. Part 1: Noncovalent Interactions in Adducts of Nevirapine with XB Donors. Crystals 9:2, pages 71.
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Lev E. Zelenkov, Daniil M. Ivanov, Margarita S. Avdontceva, Alexander S. Novikov & Nadezhda A. Bokach. (2019) Tetrachloromethane as halogen bond donor toward metal-bound halides. Zeitschrift für Kristallographie - Crystalline Materials 234:1, pages 9-17.
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Crossref
Anastasiya A. Eliseeva, Daniil M. Ivanov, Alexander S. Novikov & Vadim Yu. Kukushkin. (2019) Recognition of the π-hole donor ability of iodopentafluorobenzene – a conventional σ-hole donor for crystal engineering involving halogen bonding. CrystEngComm 21:4, pages 616-628.
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Crossref
Savio J. Poovathingal, Timothy K. Minton & Robert K. Szilagyi. (2018)
Evaluating Density Functionals by Examining Molecular Structures, Chemical Bonding, and Relative Energies of Mononuclear Ru–Cl–H–PR
3
Isomers
. The Journal of Physical Chemistry A 123:1, pages 343-358.
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Crossref
Alexander S. Novikov, Daniil M. Ivanov, Zarina M. Bikbaeva, Nadezhda A. Bokach & Vadim Yu. Kukushkin. (2018)
Noncovalent Interactions Involving Iodofluorobenzenes: The Interplay of Halogen Bonding and Weak lp(O)···π-Hole
arene
Interactions
. Crystal Growth & Design 18:12, pages 7641-7654.
Crossref
Crossref
Mohammad Ghashghaee & Mehdi Ghambarian. (2018) Initiation of heterogeneous Schrock-type Mo and W oxide metathesis catalysts: A quantum thermochemical study. Computational Materials Science 155, pages 197-208.
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Victor M. Miranda, Monica S. Costa, Silvana Guilardi, Antonio E. H. Machado, Javier A. Ellena, Kelly A. G. Tudini & Gustavo Von Poelhsitz. (2018) In vitro leishmanicidal activity and theoretical insights into biological action of ruthenium(II) organometallic complexes containing anti-inflammatories. BioMetals 31:6, pages 1003-1017.
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Mikhail A. Kinzhalov, Svetlana A. Katkova, Elizaveta P. Doronina, Alexander S. Novikov, Ivan I. Eliseev, Vasiliy A. Ilichev, Andrey A. Kukinov, Galina L. Starova & Nadezhda A. Bokach. (2018) Red photo- and electroluminescent half-lantern cyclometalated dinuclear platinum(II) complex. Zeitschrift für Kristallographie - Crystalline Materials 233:11, pages 795-802.
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Crossref
Artëm E. Masunov, Kevin Torres, Alexander A. Dyakov, Irina D. Yushina & Ekaterina V. Bartashevich. (2018) First-Principles Crystal Engineering of Nonlinear Optical Materials. II. Effect of Halogen Bonds on the Structure and Properties of Triiodobenzenes. The Journal of Physical Chemistry C 122:39, pages 22622-22631.
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Crossref
Sergey V. Baykov, Uladzislava Dabranskaya, Daniil M. Ivanov, Alexander S. Novikov & Vadim P. Boyarskiy. (2018) Pt/Pd and I/Br Isostructural Exchange Provides Formation of C–I···Pd, C–Br···Pt, and C–Br···Pd Metal-Involving Halogen Bonding. Crystal Growth & Design 18:10, pages 5973-5980.
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Crossref
Irina D. Yushina, Artëm E. Masunov, Diana Lopez, Alexander A. Dyakov & Ekaterina V. Bartashevich. (2018) Toward First-Principles Design of Organic Nonlinear Optical Materials: Crystal Structure Prediction and Halogen Bonding Impact on Hyperpolarizabilities of 2-Iodo-3-hydroxypyridine. Crystal Growth & Design 18:9, pages 5069-5079.
Crossref
Crossref
Saif Ullah, Pablo A. Denis & Fernando Sato. (2018) Coupled cluster and density functional investigation of the neutral sodium-benzene and potassium-benzene complexes. Chemical Physics Letters 706, pages 343-347.
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Crossref
Nicolas Glanzmann, Arturene M. L. Carmo, Luciana M. R. Antinarelli, Elaine S. Coimbra, Luiz Antônio S. Costa & Adilson D. da Silva. (2018) Synthesis, characterization, and NMR studies of 1,2,3-triazolium ionic liquids: a good perspective regarding cytotoxicity. Journal of Molecular Modeling 24:7.
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Crossref
Margarita Bulatova, Anna A. Melekhova, Alexander S. Novikov, Daniil. M. Ivanov & Nadezhda A. Bokach. (2018)
Redox reactive (RNC)Cu
II
species stabilized in the solid state via halogen bond with I
2
. Zeitschrift für Kristallographie - Crystalline Materials 233:6, pages 371-377.
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Crossref
Jason M. Montgomery & David A. Mazziotti. (2018) Strong Electron Correlation in Nitrogenase Cofactor, FeMoco. The Journal of Physical Chemistry A 122:22, pages 4988-4996.
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Anton V. Rozhkov, Alexander S. Novikov, Daniil M. Ivanov, Dmitrii S. Bolotin, Nadezhda A. Bokach & Vadim Yu. Kukushkin. (2018)
Structure-Directing Weak Interactions with 1,4-Diiodotetrafluorobenzene Convert One-Dimensional Arrays of [M
II
(acac)
2
] Species into Three-Dimensional Networks
. Crystal Growth & Design 18:6, pages 3626-3636.
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Crossref
Katja Traven, Iztok Turel, Julia Koziskova, Lukáč Bučinský & Jozef Kožíšek. (2018)
Concomitant polymorphism in an organometallic ruthenium(II) complex with an
N
,
N
′-donor ligand
. Acta Crystallographica Section C Structural Chemistry 74:6, pages 683-689.
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Yaroslav Bazel, Martina Lešková, Michal Rečlo, Jana Šandrejová, András Simon, Maksym Fizer & Vasyl Sidey. (2018) 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 196, pages 398-405.
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Crossref
Yi-Gui Wang & Ericka C. Barnes. (2018) O-Regioselective Synthesis with the Silver Salt Method. ACS Omega 3:4, pages 4557-4572.
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Crossref
Alexander S. Novikov. (2018) Theoretical confirmation of existence of X⋯Au non-covalent contacts. Inorganica Chimica Acta 471, pages 126-129.
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Crossref
Sergey A. Adonin, Igor D. Gorokh, Alexander S. Novikov, Denis G. Samsonenko, Pavel E. Plyusnin, Maxim N. Sokolov & Vladimir P. Fedin. (2018) Bromine-rich complexes of bismuth: experimental and theoretical studies. Dalton Transactions 47:8, pages 2683-2689.
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Crossref
Maksym Fizer, Vasyl Sidey, Andrii Tupys, Yurii Ostapiuk, Oleksandr Tymoshuk & Yaroslav Bazel. (2017) On the structure of transition metals complexes with the new tridentate dye of thiazole series: Theoretical and experimental studies. Journal of Molecular Structure 1149, pages 669-682.
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Crossref
Jingwen Zhu, Emilie-Laure Zins & Mohammad Esmaïl Alikhani. (2017) Toward a quantitative evaluation of the strength of Cp2M···η
2–borate interactions. Theoretical Chemistry Accounts 136:12.
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Crossref
Mikhail A. Kinzhalov, Anzhelika A. Eremina, Daniil M. Ivanov, Alexander S. Novikov, Evgeniy. A. Katlenok, Konstantin P. Balashev & Vitalii V. Suslonov. (2017) Halogen and chalcogen bonding in dichloromethane solvate of cyclometalated iridium(III) isocyanide complex. Zeitschrift für Kristallographie - Crystalline Materials 232:12, pages 797-805.
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Crossref
Zarina M. Bikbaeva, Daniil M. Ivanov, Alexander S. Novikov, Ivan V. Ananyev, Nadezhda A. Bokach & Vadim Yu. Kukushkin. (2017) Electrophilic–Nucleophilic Dualism of Nickel(II) toward Ni···I Noncovalent Interactions: Semicoordination of Iodine Centers via Electron Belt and Halogen Bonding via σ-Hole. Inorganic Chemistry 56:21, pages 13562-13578.
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Mikhail V. Il'in, Dmitrii S. Bolotin, Alexander S. Novikov, Vitalii V. Suslonov, Natalia V. Chezhina, Michael P. Bubnov, Vladimir K. Cherkasov, Gertruida J.S. Venter & Andreas Roodt. (2017) Square-planar aminonitronate transition metal complexes (M = CuII, NiII, PdII, and PtII). Inorganica Chimica Acta 467, pages 372-378.
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Crossref
Sérgio E. Galembeck, Giovanni F. Caramori, Alechania Misturini, Leone C. Garcia & Renato P. Orenha. (2017) Metal–Ligand Bonding Situation in Ruthenophanes Containing Multibridged Cyclophanes. Organometallics 36:18, pages 3465-3470.
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Crossref
Patrik Pollak & Florian Weigend. (2017) Segmented Contracted Error-Consistent Basis Sets of Double- and Triple-ζ Valence Quality for One- and Two-Component Relativistic All-Electron Calculations. Journal of Chemical Theory and Computation 13:8, pages 3696-3705.
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Crossref
F. N. N. Pansini, A. C. Neto, M. de Campos & R. M. de Aquino. (2017) Effects of All-Electron Basis Sets and the Scalar Relativistic Corrections in the Structure and Electronic Properties of Niobium Clusters. The Journal of Physical Chemistry A 121:30, pages 5728-5734.
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Crossref
E. V. Bartashevich, E. A. Grigoreva, I. D. Yushina, L. M. Bulatova & V. G. Tsirelson. (2017) Modern level for properties prediction of iodine-containing organic compounds: the halogen bonds formed by iodine. Russian Chemical Bulletin 66:8, pages 1345-1356.
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Crossref
C.T. Campos, A.Z. de Oliveira, I.B. Ferreira, F.E. Jorge & L.S.C. Martins. (2017) Segmented all-electron Gaussian basis sets of double and triple zeta qualities for Fr, Ra, and Ac. Chemical Physics Letters 675, pages 1-5.
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Crossref
Álvaro Vega-Vega, Carmen Barrientos & Antonio Largo. (2017) Metallic monoboronyl compounds: Prediction of their structure and comparison with the cyanide analogues. Journal of Computational Chemistry 38:11, pages 807-815.
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Sergey A. Peshkov & Sergey L. Khursan. (2017) Complexation of the Zn, Co, Cd, and Pb ions by metallothioneins: A QM/MM simulation. Computational and Theoretical Chemistry 1106, pages 1-6.
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Daniil M. Ivanov, Mikhail A. Kinzhalov, Alexander S. Novikov, Ivan V. Ananyev, Anna A. Romanova, Vadim P. Boyarskiy, Matti Haukka & Vadim Yu. Kukushkin. (2017)
H
2
C(X)–X···X
–
(X = Cl, Br) Halogen Bonding of Dihalomethanes
. Crystal Growth & Design 17:3, pages 1353-1362.
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Arianna Bertolani, Andrea Pizzi, Lisa Pirrie, Lara Gazzera, Giulia Morra, Massimiliano Meli, Giorgio Colombo, Alessandro Genoni, Gabriella Cavallo, Giancarlo Terraneo & Pierangelo Metrangolo. (2016) Crystal Structure of the DFNKF Segment of Human Calcitonin Unveils Aromatic Interactions between Phenylalanines. Chemistry – A European Journal 23:9, pages 2051-2058.
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Crossref
Antti Siiskonen & Arri Priimagi. (2017) Benchmarking DFT methods with small basis sets for the calculation of halogen-bond strengths. Journal of Molecular Modeling 23:2.
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Crossref
L. Hautala, K. Jänkälä, T. Löytynoja, M.-H. Mikkelä, N. Prisle, M. Tchaplyguine & M. Huttula. (2017) Experimental observation of structural phase transition in CsBr clusters. Physical Review B 95:4.
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Zarina M. Bikbaeva, Alexander S. Novikov, Vitalii V. Suslonov, Nadezhda A. Bokach & Vadim Yu. Kukushkin. (2017)
Metal-mediated reactions between dialkylcyanamides and acetamidoxime generate unusual (nitrosoguanidinate)nickel(
ii
) complexes
. Dalton Transactions 46:30, pages 10090-10101.
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Crossref
Alexander S. Novikov, Daniil M. Ivanov, Margarita S. Avdontceva & Vadim Yu. Kukushkin. (2017) Diiodomethane as a halogen bond donor toward metal-bound halides. CrystEngComm 19:18, pages 2517-2525.
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Crossref
Elena V. Andrusenko, Evgeniy V. Kabin, Alexander S. Novikov, Nadezhda A. Bokach, Galina L. Starova & Vadim Yu. Kukushkin. (2017)
Metal-mediated generation of triazapentadienate-terminated di- and trinuclear μ
2
-pyrazolate Ni
II
species and control of their nuclearity
. New Journal of Chemistry 41:1, pages 316-325.
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Crossref
Yulia B. Dudkina, Kirill V. Kholin, Tatyana V. Gryaznova, Daut R. Islamov, Olga N. Kataeva, Ildar Kh. Rizvanov, Alina I. Levitskaya, Olga D. Fominykh, Marina Yu. Balakina, Oleg G. Sinyashin & Yulia H. Budnikova. (2017)
Redox trends in cyclometalated palladium(
ii
) complexes
. Dalton Transactions 46:1, pages 165-177.
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Thiago Mello dos Reis, Antônio Canal Neto & Mauro Cesar Martins Campos. (2017) Gaussian basis sets for atomic and molecular calculations obtained from stochastic optimization. Computational and Theoretical Chemistry 1099, pages 133-139.
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Crossref
L. S. C. Martins, F. E. Jorge, M. L. Franco & I. B. Ferreira. (2016) All-electron Gaussian basis sets of double zeta quality for the actinides. The Journal of Chemical Physics 145:24.
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Crossref
Jesse J. Lutz & Jeremy M. Hutson. (2016) Deviations from Born-Oppenheimer mass scaling in spectroscopy and ultracold molecular physics. Journal of Molecular Spectroscopy 330, pages 43-56.
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Crossref
Jingwen Zhu, Emilie-Laure Zins & Mohammad Esmaïl Alikhani. (2016) Characterization of B-H agostic compounds involved in the dehydrogenation of amine-boranes by group 4 metallocenes. Journal of Molecular Modeling 22:12.
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Crossref
Kalle Kolari, Joona Sahamies, Elina Kalenius, Alexander S. Novikov, Vadim Yu. Kukushkin & Matti Haukka. (2016) Metallophilic interactions in polymeric group 11 thiols. Solid State Sciences 60, pages 92-98.
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Ahmed Kandory, Reda Yahiaoui, Etienne Herth, Hélène Cattey, Tijani Gharbi & Guillaume Herlem. (2016) Electrogeneration of Diiodoaurate in Dimethylsulfoxide on Gold Substrate and Localized Patterning. International Journal of Electrochemical Science 11:9, pages 7540-7552.
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Robert A. Burrow, Giancarlo Z. Belmonte, Viviana Dorn & Mariana Dennehy. (2016) Three new Ag(I) thiosaccharinate complexes: Synthesis, structural studies, spectral characterization and theoretical analysis. Inorganica Chimica Acta 450, pages 39-49.
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Magdalena WoińskaSimon GrabowskyPaulina M. DominiakKrzysztof WoźniakDylan Jayatilaka. (2016) Hydrogen atoms can be located accurately and precisely by x-ray crystallography. Science Advances 2:5.
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J. M. Dreiling, F. W. Lewis, J. D. Mills & T. J. Gay. (2016) Anomalously Large Chiral Sensitivity in the Dissociative Electron Attachment of 10-Iodocamphor. Physical Review Letters 116:9.
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Nuria A. Illán-Cabeza, Sonia B. Jiménez-Pulido, Francisco Hueso-Ureña, Tomás Peña-Ruiz, Miguel Quirós-Olozábal & Miguel N. Moreno-Carretero. (2016) Interactions between 2,4-bis-pteridine-1,5-benzodiazepine and group 12 dihalides: synthesis, spectral and XRD structural studies and theoretical calculations. Dalton Transactions 45:44, pages 17896-17909.
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Carlos Cabezas, Carmen Barrientos, Antonio Largo, Jean-Claude Guillemin & J. L. Alonso. (2016) Metallic cyanoacetylides of copper, silver and gold: generation and structural characterization. Physical Chemistry Chemical Physics 18:41, pages 28538-28547.
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F.E. Jorge, L.S.C. Martins & M.L. Franco. (2016) All-electron double zeta basis sets for the lanthanides: Application in atomic and molecular property calculations. Chemical Physics Letters 643, pages 84-88.
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Kuang Yu, Florian Libisch & Emily A. Carter. (2015) Implementation of density functional embedding theory within the projector-augmented-wave method and applications to semiconductor defect states. The Journal of Chemical Physics 143:10.
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Lucas Modesto-Costa, Prasanta K. Mukherjee & Sylvio Canuto. (2015) Theoretical study of the spectral shift of the absorption line of Rb and Cs in liquid helium. Chemical Physics Letters 633, pages 256-260.
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Yufeng Gao & Tao Gao. (2014)
Laser cooling of the alkaline-earth-metal monohydrides: Insights from an
ab initio
theory study
. Physical Review A 90:5.
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David H. Bross & Kirk A. Peterson. (2013) Correlation consistent, Douglas–Kroll–Hess relativistic basis sets for the 5p and 6p elements. Theoretical Chemistry Accounts 133:2.
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Takahito NAKAJIMA. (2014) The Douglas–Kroll Approach. Journal of Computer Chemistry, Japan 13:1, pages 50-70.
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A. Canal Neto & F.E. Jorge. (2013) All-electron double zeta basis sets for the most fifth-row atoms: Application in DFT spectroscopic constant calculations. Chemical Physics Letters 582, pages 158-162.
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Christoph Hauf, José E. Barquera‐Lozada, Petra Meixner, Georg Eickerling, Sandra Altmannshofer, Dietmar Stalke, Thomas Zell, David Schmidt, Udo Radius & Wolfgang Scherer. (2013) Remanent Si–H Interactions in Late Transition Metal Silane Complexes. Zeitschrift für anorganische und allgemeine Chemie 639:11, pages 1996-2004.
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L.S.C. Martins, F.A.L. de Souza, G.A. Ceolin, F.E. Jorge, R.C. de Berrêdo & C.T. Campos. (2013) Augmented Gaussian basis sets for the elements K, Sc–Kr, Rb, and Y–Xe: Application in HF, MP2, and DFT calculations of molecular electric properties. Computational and Theoretical Chemistry 1013, pages 62-69.
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G. A. Ceolin, R. C. de Berrêdo & F. E. Jorge. (2013) Gaussian basis sets of quadruple zeta quality for potassium through xenon: application in CCSD(T) atomic and molecular property calculations. Theoretical Chemistry Accounts 132:3.
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Marie L. Laury & Angela K. Wilson. (2012)
Examining the heavy
p
-block with a pseudopotential-based composite method: Atomic and molecular applications of rp-ccCA
. The Journal of Chemical Physics 137:21.
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Takahito Nakajima & Kimihiko Hirao. (2011) The Douglas–Kroll–Hess Approach. Chemical Reviews 112:1, pages 385-402.
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R.C. de Berrêdo, F.E. Jorge, Sara S. Jorge & R. Centoducatte. (2011) An augmented Gaussian basis set for calculations of molecular polarizabilities on platinum compounds. Computational and Theoretical Chemistry 965:1, pages 236-239.
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R.C. de Berrêdo & F.E. Jorge. (2010) All-electron double zeta basis sets for platinum: Estimating scalar relativistic effects on platinum(II) anticancer drugs. Journal of Molecular Structure: THEOCHEM 961:1-3, pages 107-112.
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