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• Chekkal Faiza, Naili Noura, Benaissa Amina, Zerizer Mohamed Amine, Zouchoune Bachir, Redjem Nawel: A proposed process for trichlorfon and β-cyclodextrinInclusion complexation by DFT investigation. Struct Chem 2024. <https://doi.org/10.1007/s11224-024-02300-w>
• Balcı Fatime Mine, Uras-Aytemiz Nevin: Isomeric forms of 1,4-dioxane in a microsolvation environment. Computational and Theoretical Chemistry 2024, 1236, 114587. <https://doi.org/10.1016/j.comptc.2024.114587>
• Moharana Prajna, Santosh G.: Controlled aggregation of unsymmetrical amphiphilic perylene diimide derivative into nanosheets. Journal of Molecular Structure 2024, 1307, 138026. <https://doi.org/10.1016/j.molstruc.2024.138026>
• Jezuita Anna, Wieczorkiewicz Paweł A., Krygowski Tadeusz M., Szatylowicz Halina: Proximity effects: structural implications and quantum-chemical description. Review. Journal of Molecular Structure 2024, 138283. <https://doi.org/10.1016/j.molstruc.2024.138283>
• Deb Basudha, Mahanta Himashree, Baruah Netra Prava, Khardewsaw Maitjingshai, Paul Amit Kumar: On the intramolecular vibrational energy redistribution dynamics of aromatic complexes: A comparative study on C6H6–C6H5Cl, C6H6–C6H3Cl3, C6H6–C6Cl6 and C6H6–C6H5F, C6H6–C6H3F3, C6H6–C6F6. The Journal of Chemical Physics 2024, 160. <https://doi.org/10.1063/5.0174748>
• McDowell Sean A. C., Edwards Kodi A.: Relative Cooperative Effects of Non-Covalent Interactions on Hydrogen Bonds in Model Y…HCN/HNC…XF Trimers (Y = FB, OC, N2, CO, BF; XF = HF, LiF, BeF2, BF3, ClF, PH2F, SF2, SiH3F). Crystals 2024, 14, 111. <https://doi.org/10.3390/cryst14020111>
• Boro Mridul, Baishya Trishnajyoti, Frontera Antonio, Barceló-Oliver Miquel, Bhattacharyya Manjit K.: Energetic Features of H-Bonded and π-Stacked Assemblies in Pyrazole-Based Coordination Compounds of Mn(II) and Cu(II): Experimental and Theoretical Studies. Crystals 2024, 14, 318. <https://doi.org/10.3390/cryst14040318>
• Banik Subham, Baishya Trishnajyoti, Gomila Rosa M., Frontera Antonio, Barcelo-Oliver Miquel, Verma Akalesh K., Das Jumi, Bhattacharyya Manjit K.: ‘Charge Reverse’ Halogen Bonding Contacts in Metal-Organic Multi-Component Compounds: Antiproliferative Evaluation and Theoretical Studies. Inorganics 2024, 12, 111. <https://doi.org/10.3390/inorganics12040111>
• Kováčová Andrea, Michalík Martin, Lukeš Vladimír: On energetics of proton and electron transfer of selected phenol derivatives: Theoretical investigation of radical and oxonium cations. Int J of Quantum Chemistry 2023, 123. <https://doi.org/10.1002/qua.27176>
• Vasconcellos L. C., de Carvalho E. F. V., Roberto-Neto O.: Hydrogen physisorption on the (BeO)n, B2H4(Be,Ti), and B6Ti3 metal clusters: a computational study of energies and atomic charges. J Mol Model 2023, 29. <https://doi.org/10.1007/s00894-022-05432-0>
• AL-DARKAZALI Waleed N., HACHIM Omar: Molecular dynamics simulations of supramolecular complexes under influence of an external force. Chinese Journal of Analytical Chemistry 2023, 51, 100332. <https://doi.org/10.1016/j.cjac.2023.100332>
• Ramasami Ponnadurai, Ford Thomas A.: An ab initio study of the structural, vibrational and electronic properties of some tetrel-bonded complexes of methane and tetrafluoromethane. Computational and Theoretical Chemistry 2023, 1220, 114021. <https://doi.org/10.1016/j.comptc.2023.114021>
• Moharana Prajna, Santosh G.: Amphiphilic perylene diimide-based fluorescent hemispherical aggregates as probes for metal ions. Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy 2023, 297, 122696. <https://doi.org/10.1016/j.saa.2023.122696>
• Wang Xin, Li Qingzhong, Scheiner Steve: Cooperativity between H-bonds and tetrel bonds. Transformation of a noncovalent C⋯N tetrel bond to a covalent bond. Phys. Chem. Chem. Phys. 2023, 25, 29738. <https://doi.org/10.1039/D3CP04430K>
• Kizior Beata, Michalczyk Mariusz, Panek Jarosław J., Zierkiewicz Wiktor, Jezierska Aneta: Unraveling the Nature of Hydrogen Bonds of “Proton Sponges” Based on Car-Parrinello and Metadynamics Approaches. IJMS 2023, 24, 1542. <https://doi.org/10.3390/ijms24021542>
• Majerz Irena, Krawczyk Marta S.: Crystal Structure and Chemical Bonds in [CuII2(Tolf)4(MeOH)2]∙2MeOH. IJMS 2023, 24, 1745. <https://doi.org/10.3390/ijms24021745>
• Badorrek Jan, Walter Michael: Computational study on noncovalent interactions between (n, n) single‐walled carbon nanotubes and simple lignin model‐compounds. J Comput Chem 2022, 43, 340. <https://doi.org/10.1002/jcc.26794>
• Schneider Hans‐Jörg: Noncovalent interactions: A brief account of a long history. J of Physical Organic Chem 2022, 35. <https://doi.org/10.1002/poc.4340>
• Mollazadeh Shirin, Babaei Saeed, Ostadhassan Mehdi, Yazdian-Robati Rezvan: Concentration-dependent assembly of Bovine serum albumin molecules in the doxorubicin loading process: Molecular dynamics simulation. Colloids and Surfaces A: Physicochemical and Engineering Aspects 2022, 640, 128429. <https://doi.org/10.1016/j.colsurfa.2022.128429>
• Peluso Paola, Chankvetadze Bezhan: Recognition in the Domain of Molecular Chirality: From Noncovalent Interactions to Separation of Enantiomers. Chem. Rev. 2022, 122, 13235. <https://doi.org/10.1021/acs.chemrev.1c00846>
• Moharana Prajna, Santosh G.: Organogels Fabricated from Self-Assembled Nanotubes Containing Core Substituted Perylene Diimide Derivative. ACS Omega 2022, 7, 21932. <https://doi.org/10.1021/acsomega.2c02210>
• Majumdar Dhrubajyoti, Frontera A., Gomila Rosa M., Das Sourav, Bankura Kalipada: Synthesis, spectroscopic findings and crystal engineering of Pb(ii)–Salen coordination polymers, and supramolecular architectures engineered by σ-hole/spodium/tetrel bonds: a combined experimental and theoretical investigation. RSC Adv. 2022, 12, 6352. <https://doi.org/10.1039/D1RA09346K>
• Lambert Ethan C., Williams Ashley E., Fortenberry Ryan C., Hammer Nathan I.: Probing halogen bonding interactions between heptafluoro-2-iodopropane and three azabenzenes with Raman spectroscopy and density functional theory. Phys. Chem. Chem. Phys. 2022, 24, 11713. <https://doi.org/10.1039/D2CP00463A>
• Jurásková Veronika, Célerse Frederic, Laplaza Ruben, Corminboeuf Clemence: Assessing the persistence of chalcogen bonds in solution with neural network potentials. The Journal of Chemical Physics 2022, 156. <https://doi.org/10.1063/5.0085153>
• Rezaei Zahra, Solimannejad Mohammad, Atashzar Seyyed Mahdi, Esrafili Mehdi D.: Systematic study of cooperative interplay between single-electron pnicogen bond and halogen bond in X3C···PH2Y···ClY (X=H, CH3; Y=CN, NC) complexes in two different minima configuration. Molecular Physics 2022, 120. <https://doi.org/10.1080/00268976.2021.2014588>
• Mahmoudi Ghodrat, García-Santos Isabel, Pittelkow Michael, Kamounah Fadhil S., Zangrando Ennio, Babashkina Maria G., Frontera Antonio, Safin Damir A.: The tetrel bonding role in supramolecular aggregation of lead(II) acetate and a thiosemicarbazide derivative. Acta Crystallogr B Struct Sci Cryst Eng Mater 2022, 78, 685. <https://doi.org/10.1107/S2052520622005789>
• Lebedeva N. Sh., Koifman O. I.: Supramolecular Systems Based on Macrocyclic Compounds with Proteins: Application Prospects. Russ J Bioorg Chem 2022, 48, 1. <https://doi.org/10.1134/S1068162022010071>
• Zhang Yi-Liang, Li Bin: Reliability of Computing van der Waals Bond Lengths of Some Rare Gas Diatomics. IJMS 2022, 23, 13944. <https://doi.org/10.3390/ijms232213944>
• Jezierska Aneta, Panek Jarosław J., Błaziak Kacper, Raczyński Kamil, Koll Aleksander: Exploring Intra- and Intermolecular Interactions in Selected N-Oxides—The Role of Hydrogen Bonds. Molecules 2022, 27, 792. <https://doi.org/10.3390/molecules27030792>
• Sideek Sarah A., El-Nassan Hala B., Fares Ahmed R., ElMeshad Aliaa N., Elkasabgy Nermeen A.: Different Curcumin-Loaded Delivery Systems for Wound Healing Applications: A Comprehensive Review. Pharmaceutics 2022, 15, 38. <https://doi.org/10.3390/pharmaceutics15010038>
• Montero-Campillo M. Merced, Mó Otilia, Yáñez Manuel: Malonaldehyde-like Systems: BeF2 Clusters—A Subtle Balance between Hydrogen Bonds, Beryllium Bonds, and Resonance. Sci 2022, 4, 7. <https://doi.org/10.3390/sci4010007>
• Calabrese Camilla, Temelso Berhane, Usabiaga Imanol, Seifert Nathan A., Basterretxea Francisco J., Prampolini Giacomo, Shields George C., Pate Brooks H., Evangelisti Luca, Cocinero Emilio J.: The Role of Non‐Covalent Interactions on Cluster Formation: Pentamer, Hexamers and Heptamer of Difluoromethane. Angewandte Chemie 2021, 133, 17031. <https://doi.org/10.1002/ange.202103900>
• Calabrese Camilla, Temelso Berhane, Usabiaga Imanol, Seifert Nathan A., Basterretxea Francisco J., Prampolini Giacomo, Shields George C., Pate Brooks H., Evangelisti Luca, Cocinero Emilio J.: The Role of Non‐Covalent Interactions on Cluster Formation: Pentamer, Hexamers and Heptamer of Difluoromethane. Angew Chem Int Ed 2021, 60, 16894. <https://doi.org/10.1002/anie.202103900>
• Kataria Ramesh, Vashisht Devika, Rani Payal, Sindhu Jayant, Kumar Sunil, Sharma Shikha, Sahoo Subash C., Kumar Vinod, Kumar Mehta Surinder: Experimental and Computational Validation of Structural Features and BSA Binding Tendency of 5‐Hydroxy‐5‐trifluoromethyl‐3‐arylpyrazolines**. ChemistrySelect 2021, 6, 10324. <https://doi.org/10.1002/slct.202102669>
• Ghasemian Motaleb, Japelaghi Soghra: The theoretical investigation of intermolecular interactions between iminophosphorane and HSX (X = F, Cl and Br). J IRAN CHEM SOC 2021, 18, 139. <https://doi.org/10.1007/s13738-020-02013-x>
• Mahmoudi Ghodrat, Zangrando Ennio, Miroslaw Barbara, Gurbanov Atash V., Babashkina Maria G., Frontera Antonio, Safin Damir A.: Spodium bonding and other non-covalent interactions assisted supramolecular aggregation in a new mercury(II) complex of a nicotinohydrazide derivative. Inorganica Chimica Acta 2021, 519, 120279. <https://doi.org/10.1016/j.ica.2021.120279>
• Sosulin Ilya S., Lukianova Mariia A., Volosatova Anastasia D., Drabkin Vladimir D., Kameneva Svetlana V.: A matrix isolation and Ab initio study on C2H6…HCN complex: An unusual example of hydrogen bonding. Journal of Molecular Structure 2021, 1231, 129910. <https://doi.org/10.1016/j.molstruc.2021.129910>
• Sharma Pranay, Dutta Debasish, Gomila Rosa M., Frontera Antonio, Barcelo-Oliver Miquel, Verma Akalesh K., Bhattacharyya Manjit K.: Benzoato bridged dinuclear Mn(II) and Cu(II) compounds involving guest chlorobenzoates and dimeric paddle wheel supramolecular assemblies: Antiproliferative evaluation and theoretical studies. Polyhedron 2021, 208, 115409. <https://doi.org/10.1016/j.poly.2021.115409>
• Mahanta Himashree, Paul Amit K.: Unimolecular Dissociation of C6H6–C6Cl6 Complex and Effect of Mode–Mode Coupling. J. Phys. Chem. A 2021, 125, 5870. <https://doi.org/10.1021/acs.jpca.1c01851>
• Donchev Alexander G., Taube Andrew G., Decolvenaere Elizabeth, Hargus Cory, McGibbon Robert T., Law Ka-Hei, Gregersen Brent A., Li Je-Luen, Palmo Kim, Siva Karthik, Bergdorf Michael, Klepeis John L., Shaw David E.: Quantum chemical benchmark databases of gold-standard dimer interaction energies. Sci Data 2021, 8. <https://doi.org/10.1038/s41597-021-00833-x>
• Bhattacharyya Surjendu, Ghosh Sanat, Wategaonkar Sanjay: O–H stretching frequency red shifts do not correlate with the dissociation energies in the dimethylether and dimethylsulfide complexes of phenol derivatives. Phys. Chem. Chem. Phys. 2021, 23, 5718. <https://doi.org/10.1039/D0CP01589J>
• Schouder Constant, Chatterley Adam S, Johny Melby, Hübschmann Flora, Al-Refaie Ahmed F, Calvo Florent, Küpper Jochen, Stapelfeldt Henrik: Laser-induced Coulomb explosion imaging of (C6H5Br)2 and C6H5Br–I2 dimers in helium nanodroplets using a Tpx3Cam. J. Phys. B: At. Mol. Opt. Phys. 2021, 54, 184001. <https://doi.org/10.1088/1361-6455/ac04c4>
• Shiryaev Alexey A., Burkhanova Tatyana M., Mitoraj Mariusz P., Kukulka Mercedes, Sagan Filip, Mahmoudi Ghodrat, Babashkina Maria G., Bolte Michael, Safin Damir A.: Supramolecular structures of NiII and CuII with the sterically demanding Schiff base dyes driven by cooperative action of preagostic and other non-covalent interactions. IUCrJ 2021, 8, 351. <https://doi.org/10.1107/S2052252521000610>
• Jezierska Aneta, Błaziak Kacper, Klahm Sebastian, Lüchow Arne, Panek Jarosław J.: Non-Covalent Forces in Naphthazarin—Cooperativity or Competition in the Light of Theoretical Approaches. IJMS 2021, 22, 8033. <https://doi.org/10.3390/ijms22158033>
• Kułacz Karol, Pocheć Michał, Jezierska Aneta, Panek Jarosław J.: Naphthazarin Derivatives in the Light of Intra- and Intermolecular Forces. Molecules 2021, 26, 5642. <https://doi.org/10.3390/molecules26185642>
• Østrøm Ina, Ortolan Alexandre O., Caramori Giovanni F., Mascal Mark, Muñoz‐Castro Alvaro, Parreira Renato L. T.: In Silico Design of Cylindrophanes: The Role of Functional Groups in a Fluoride Selective Host. ChemPhysChem 2020, 21, 1989. <https://doi.org/10.1002/cphc.202000321>
• Ay Burak, Yildiz Emel, Şahin Onur, Mahmoudi Ghodrat, Kubicki Maciej, Perumal Venkatesan, Percino Judith, Miroslaw Barbara, Safin Damir A.: Novel lanthanide(III) complex [LaL2(NO3) (H2O)2]·5H2O with 2-pyridine carboxaldehyde isonicotinoyl hydrazine exhibiting a 3D supramolecular topology 3,6T49. Journal of Molecular Structure 2020, 1212, 128151. <https://doi.org/10.1016/j.molstruc.2020.128151>
• Nguyen Brian D., Chen Guo P., Agee Matthew M., Burow Asbjörn M., Tang Matthew P., Furche Filipp: Divergence of Many-Body Perturbation Theory for Noncovalent Interactions of Large Molecules. J. Chem. Theory Comput. 2020, 16, 2258. <https://doi.org/10.1021/acs.jctc.9b01176>
• Akbari Afkhami Farhad, Mahmoudi Ghodrat, Qu Fengrui, Gupta Arunava, Köse Muhammet, Zangrando Ennio, Zubkov Fedor I., Alkorta Ibon, Safin Damir A.: Supramolecular lead(ii) architectures engineered by tetrel bonds. CrystEngComm 2020, 22, 2389. <https://doi.org/10.1039/D0CE00102C>
• Mahmoudi Ghodrat, Masoudiasl Ardavan, Babashkina Maria G., Frontera Antonio, Doert Thomas, White Jonathan M., Zangrando Ennio, Zubkov Fedor I., Safin Damir A.: On the importance of π-hole spodium bonding in tricoordinated HgII complexes. Dalton Trans. 2020, 49, 17547. <https://doi.org/10.1039/D0DT03938A>
• Mahmoudi Ghodrat, Lawrence Simon E., Cisterna Jonathan, Cárdenas Alejandro, Brito Iván, Frontera Antonio, Safin Damir A.: A new spodium bond driven coordination polymer constructed from mercury(ii) azide and 1,2-bis(pyridin-2-ylmethylene)hydrazine. New J. Chem. 2020, 44, 21100. <https://doi.org/10.1039/D0NJ04444J>
• Campetella Marco, De Mitri Nicola, Prampolini Giacomo: Automated parameterization of quantum-mechanically derived force-fields including explicit sigma holes: A pathway to energetic and structural features of halogen bonds in gas and condensed phase. The Journal of Chemical Physics 2020, 153. <https://doi.org/10.1063/5.0014280>
• EREN Dilara, YALÇIN İsmail: THE AIM OF IMPLEMENTATION OF THE MOLECULAR MECHANIC AND THE MOLECULAR DYNAMIC METHODS IN RATIONAL DRUG DESIGN. Ankara Universitesi Eczacilik Fakultesi Dergisi 2020, 334. <https://doi.org/10.33483/jfpau.688351>
• Mahmoudi Ghodrat, Abedi Marjan, Lawrence Simon E., Zangrando Ennio, Babashkina Maria G., Klein Axel, Frontera Antonio, Safin Damir A.: Tetrel Bonding and Other Non-Covalent Interactions Assisted Supramolecular Aggregation in a New Pb(II) Complex of an Isonicotinohydrazide. Molecules 2020, 25, 4056. <https://doi.org/10.3390/molecules25184056>
• Sosulin Ilya S., Tyurin Daniil A., Feldman Vladimir I.: CHF3…H2O complex revisited: a matrix isolation and ab initio study. Struct Chem 2019, 30, 559. <https://doi.org/10.1007/s11224-018-1232-z>
• Fedorov Alexey Yu., Drebushchak Tatiana N., Tantardini Christian: Seeking the best model for non-covalent interactions within the crystal structure of meloxicam. Computational and Theoretical Chemistry 2019, 1157, 47. <https://doi.org/10.1016/j.comptc.2019.04.012>
• Bayach Imene, D’Aleó Anthony, Trouillas Patrick: Tuning Optical Properties of Chalcone Derivatives: A Computational Study. J. Phys. Chem. A 2019, 123, 194. <https://doi.org/10.1021/acs.jpca.8b08529>
• Cacelli Ivo, Lipparini Filippo, Greff da Silveira Leandro, Jacobs Matheus, Livotto Paolo Roberto, Prampolini Giacomo: Accurate interaction energies by spin component scaled Möller-Plesset second order perturbation theory calculations with optimized basis sets (SCS-MP2 mod ): Development and application to aromatic heterocycles. The Journal of Chemical Physics 2019, 150. <https://doi.org/10.1063/1.5094288>
• Schouder Constant, Chatterley Adam S., Calvo Florent, Christiansen Lars, Stapelfeldt Henrik: Structure determination of the tetracene dimer in helium nanodroplets using femtosecond strong-field ionization. Structural Dynamics 2019, 6, 044301. <https://doi.org/10.1063/1.5118005>
• Ohno Koichi, Kodaya Yoshitomo, Yamakado Hideo: Quantum chemical exploration of formaldehyde clusters (H2CO)n (n = 2–4). J Comput Chem 2018, 39, 1498. <https://doi.org/10.1002/jcc.25220>
• Lin Xuan Hao, Aik Shalen Xue Ling, Angkasa Jacelyn, Le Qihui, Chooi Kah Sing, Li Sam Fong Yau: Selective and sensitive sensors based on molecularly imprinted poly(vinylidene fluoride) for determination of pesticides and chemical threat agent simulants. Sensors and Actuators B: Chemical 2018, 258, 228. <https://doi.org/10.1016/j.snb.2017.11.070>
• Kratochvílová I., Šebera J., Paruzel B., Pfleger J., Toman P., Marešová E., Havlová Š., Hubík P., Buryi M., Vrňata M., Słota R., Zakrzyk M., Lančok J., Novotný M.: Electronic functionality of Gd-bisphthalocyanine: Charge carrier concentration, charge mobility, and influence of local magnetic field. Synthetic Metals 2018, 236, 68. <https://doi.org/10.1016/j.synthmet.2018.01.007>
• Jacobs Matheus, Greff Da Silveira Leandro, Prampolini Giacomo, Livotto Paolo Roberto, Cacelli Ivo: Interaction Energy Landscapes of Aromatic Heterocycles through a Reliable yet Affordable Computational Approach. J. Chem. Theory Comput. 2018, 14, 543. <https://doi.org/10.1021/acs.jctc.7b00602>
• Thirman Jonathan, Engelage Elric, Huber Stefan M., Head-Gordon Martin: Characterizing the interplay of Pauli repulsion, electrostatics, dispersion and charge transfer in halogen bonding with energy decomposition analysis. Phys. Chem. Chem. Phys. 2018, 20, 905. <https://doi.org/10.1039/C7CP06959F>
• Murray Jane S., Politzer Peter: Molecular electrostatic potentials and noncovalent interactions. WIREs Comput Mol Sci 2017, 7. <https://doi.org/10.1002/wcms.1326>
• Tang Jing, Liu Yongjia, Zhu Bangshang, Su Yue, Zhu Xinyuan: Preparation of paclitaxel/chitosan co-assembled core-shell nanofibers for drug-eluting stent. Applied Surface Science 2017, 393, 299. <https://doi.org/10.1016/j.apsusc.2016.10.015>
• Barone Vincenzo, Cacelli Ivo, Ferretti Alessandro, Prampolini Giacomo: Noncovalent Interactions in the Catechol Dimer. Biomimetics 2017, 2, 18. <https://doi.org/10.3390/biomimetics2030018>
• Ji Li Fei, Li An Yong, Li Zhuo Zhe, Ge Zhi Xing: Substituent effects on the properties of the hemi-bonded complexes (XH2P···NH2Y)+ (X, Y=H, F, Cl, Br, NH2, CH3, OH). J Mol Model 2016, 22. <https://doi.org/10.1007/s00894-015-2876-x>
• McDowell Sean A.C., Fiedler Christine S.: A computational study of beryllium-bonded H 2 Be⋯FNgH/FKrCl (Ng = Ar, Kr) dyads and their intermolecular interactions with the model nucleophiles F − , NH 3 and NCH. Computational and Theoretical Chemistry 2016, 1084, 150. <https://doi.org/10.1016/j.comptc.2016.03.028>
• Řezáč Jan, Hobza Pavel: Benchmark Calculations of Interaction Energies in Noncovalent Complexes and Their Applications. Chem. Rev. 2016, 116, 5038. <https://doi.org/10.1021/acs.chemrev.5b00526>
• Montero Raúl, León Iker, Fernández José A., Longarte Asier: Femtosecond Excited State Dynamics of Size Selected Neutral Molecular Clusters. J. Phys. Chem. Lett. 2016, 7, 2797. <https://doi.org/10.1021/acs.jpclett.6b00997>
• McDowell Sean A. C., Maynard Satoria J.: A computational study of model hydrogen-, halogen-, beryllium- and magnesium-bonded complexes of aziridine derivatives. Molecular Physics 2016, 114, 1609. <https://doi.org/10.1080/00268976.2016.1142128>
• Brea Oriana, Mó Otilia, Yáñez Manuel, Alkorta Ibon, Elguero José: Creating σ‐Holes through the Formation of Beryllium Bonds. Chemistry A European J 2015, 21, 12676. <https://doi.org/10.1002/chem.201500981>
• Esrafili Mehdi D., Mohammadian-Sabet Fariba: Does single-electron chalcogen bond exist? Some theoretical insights. J Mol Model 2015, 21. <https://doi.org/10.1007/s00894-015-2613-5>
• Jara-Cortés Jesús, Rocha-Rinza Tomás, Hernández-Trujillo Jesús: Electron density analysis of aromatic complexes in excited electronic states: The benzene and naphthalene excimers. Computational and Theoretical Chemistry 2015, 1053, 220. <https://doi.org/10.1016/j.comptc.2014.09.031>
• Akimenko S.S., Gorbunov V.A., Myshlyavtsev A.V., Fefelov V.F.: Self-organization of monodentate organic molecules on a solid surface — A Monte Carlo and transfer-matrix study. Surface Science 2015, 639, 89. <https://doi.org/10.1016/j.susc.2015.05.001>
• West Aaron C., Schmidt Michael W., Gordon Mark S., Ruedenberg Klaus: A Comprehensive Analysis in Terms of Molecule-Intrinsic Quasi-Atomic Orbitals. IV. Bond Breaking and Bond Forming along the Dissociative Reaction Path of Dioxetane. J. Phys. Chem. A 2015, 119, 10376. <https://doi.org/10.1021/acs.jpca.5b03402>
• Saha Soumen, Sastry G. Narahari: Cooperative or Anticooperative: How Noncovalent Interactions Influence Each Other. J. Phys. Chem. B 2015, 119, 11121. <https://doi.org/10.1021/acs.jpcb.5b03005>
• Thirman Jonathan, Head-Gordon Martin: An energy decomposition analysis for second-order Møller–Plesset perturbation theory based on absolutely localized molecular orbitals. The Journal of Chemical Physics 2015, 143. <https://doi.org/10.1063/1.4929479>
• Pastorczak Ewa, Prlj Antonio, Gonthier Jérôme F., Corminboeuf Clémence: Intramolecular symmetry-adapted perturbation theory with a single-determinant wavefunction. The Journal of Chemical Physics 2015, 143. <https://doi.org/10.1063/1.4936830>
• McDowell Sean A.C., Holder Zandel L.: Computational study of non-covalent interactions in oxirane…XF complexes (X = H, F, Cl, Br, Li) and their F-/Li-substituted analogues. Molecular Physics 2015, 113, 3757. <https://doi.org/10.1080/00268976.2015.1061152>
• Biswal Himansu S., Bhattacharyya Surjendu, Bhattacherjee Aditi, Wategaonkar Sanjay: Nature and strength of sulfur-centred hydrogen bonds: laser spectroscopic investigations in the gas phase and quantum-chemical calculations. International Reviews in Physical Chemistry 2015, 34, 99. <https://doi.org/10.1080/0144235X.2015.1022946>
• Montero‐Campillo M. Merced, Yáñez Manuel, Lamsabhi Al Mokhtar, Mó Otilia: Spontaneous H2 Loss through the Interaction of Squaric Acid Derivatives and BeH2. Chemistry A European J 2014, 20, 5309. <https://doi.org/10.1002/chem.201304259>
• Hansen Andreas, Bannwarth Christoph, Grimme Stefan, Petrović Predrag, Werlé Christophe, Djukic Jean-Pierre: The Thermochemistry of London Dispersion‐Driven Transition Metal Reactions: Getting the ‘Right Answer for the Right Reason’. ChemistryOpen 2014, 3, 177. <https://doi.org/10.1002/open.201402017>
• Howard J. Coleman, Tschumper Gregory S.: Wavefunction methods for the accurate characterization of water clusters. WIREs Comput Mol Sci 2014, 4, 199. <https://doi.org/10.1002/wcms.1168>
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