Intermolecular interactions from a natural bond orbital, donor-acceptor viewpoint

Chemistry with ADF

te Velde, G., Bickelhaupt, F. M., Baerends, E. J., Fonseca Guerra, C., van Gisbergen, S. J. A., Snijders, J. G., & Ziegler, T. (2001) · Journal of Computational Chemistry · doi:10.1002/jcc.1056 · Cited by 10,152

Aggregation-Induced Emission: Together We Shine, United We Soar!

Mei, J., Leung, N. L. C., Kwok, R. T. K., Lam, J. W. Y., & Tang, B. Z. (2015) · Chemical Reviews · doi:10.1021/acs.chemrev.5b00263 · Cited by 8,270

All-boron aromatic clusters as potential new inorganic ligands and building blocks in chemistry

Alexandrova, A. N., Boldyrev, A. I., Zhai, H.-J., & Wang, L.-S. (2006) · Coordination Chemistry Reviews · doi:10.1016/j.ccr.2006.03.032 · Cited by 712

Mechanism of the Acid-Catalyzed Si−O Bond Cleavage in Siloxanes and Siloxanols. A Theoretical Study

Cypryk, M., & Apeloig, Y. (2002) · Organometallics · doi:10.1021/om011055s · Cited by 219

A uniform approach to the description of multicenter bonding

Szczepanik, D. W., Andrzejak, M., Dyduch, K., Żak, E., Makowski, M., Mazur, G., & Mrozek, J. (2014) · Physical Chemistry Chemical Physics · doi:10.1039/c4cp02932a · Cited by 207

Theoretical Analysis of the Rotational Barrier of Ethane

Mo, Y., & Gao, J. (2007) · Accounts of Chemical Research · doi:10.1021/ar068073w · Cited by 194

Ring-Opening Polymerization of rac-Lactide by Bis(phenolate)amine-Supported Samarium Borohydride Complexes: An Experimental and DFT Study

Dyer, H. E., Huijser, S., Susperregui, N., Bonnet, F., Schwarz, A. D., Duchateau, R., Maron, L., & Mountford, P. (2010) · Organometallics · doi:10.1021/om100513j · Cited by 158

Structural basis of second-generation HIV integrase inhibitor action and viral resistance

Cook, N. J., Li, W., Berta, D., Badaoui, M., Ballandras-Colas, A., Nans, A., Kotecha, A., Rosta, E., Engelman, A. N., & Cherepanov, P. (2020) · Science · doi:10.1126/science.aay4919 · Cited by 108

Is Cyclopropane Really the σ‐Aromatic Paradigm?

Wu, W., Ma, B., I‐Chia Wu, J., Schleyer, P. V. R., & Mo, Y. (2009) · Chemistry – A European Journal · doi:10.1002/chem.200900586 · Cited by 84

A new perspective on quantifying electron localization and delocalization in molecular systems

Szczepanik, D. W. (2016) · Computational and Theoretical Chemistry · doi:10.1016/j.comptc.2016.02.003 · Cited by 75

Heteroleptic Tin(II) Initiators for the Ring-Opening (Co)Polymerization of Lactide and Trimethylene Carbonate: Mechanistic Insights from Experiments and Computations

Wang, L., Kefalidis, C. E., Sinbandhit, S., Dorcet, V., Carpentier, J., Maron, L., & Sarazin, Y. (2013) · Chemistry – A European Journal · doi:10.1002/chem.201301751 · Cited by 65

Why Cyclooctatetraene Is Highly Stabilized: The Importance of “Two-Way” (Double) Hyperconjugation

Wu, J. I., Fernández, I., Mo, Y., & Schleyer, P. V. R. (2012) · Journal of Chemical Theory and Computation · doi:10.1021/ct3000553 · Cited by 58

C–H⋯O (ether) hydrogen bonding along the (110) direction in polyglycolic acid studied by infrared spectroscopy, wide-angle X-ray diffraction, quantum chemical calculations and natural bond orbital calculations

Sato, H., Miyada, M., Yamamoto, S., Raghunatha Reddy, K., & Ozaki, Y. (2016) · RSC Advances · doi:10.1039/c5ra19900j · Cited by 56

Theoretical study of hydrogenation of the doubly aromatic B 7 − cluster

Alexandrova, A. N., Koyle, E., & Boldyrev, A. I. (2006) · Journal of Molecular Modeling · doi:10.1007/s00894-005-0035-5 · Cited by 52

Is coronene better described by Clar's aromatic π‐sextet model or by the AdNDP representation?

Kumar, A., Duran, M., & Solà, M. (2017) · Journal of Computational Chemistry · doi:10.1002/jcc.24801 · Cited by 46

A computational and experimental study of O-glycosylation. Catalysis by human UDP-GalNAc polypeptide:GalNAc transferase-T2

Gómez, H., Rojas, R., Patel, D., Tabak, L. A., Lluch, J. M., & Masgrau, L. (2014) · Org. Biomol. Chem. · doi:10.1039/c3ob42569j · Cited by 41

Theoretical Studies on Aluminum Trialkoxide-Initiated Lactone Ring-Opening Polymerizations: Roles of Alkoxide Substituent and Monomer Ring Structure

Jitonnom, J., Molloy, R., Punyodom, W., & Meelua, W. (2016) · Computational and Theoretical Chemistry · doi:10.1016/j.comptc.2016.10.009 · Cited by 33

Selective Transesterification to Control Copolymer Microstructure in the Ring-Opening Copolymerization of Lactide and ε-Caprolactone by Lanthanum Complexes

Beament, B., Britton, D., Malcomson, T., Akien, G. R., Halcovitch, N. R., Coogan, M. P., & Platel, R. H. (2024) · Inorganic Chemistry · doi:10.1021/acs.inorgchem.3c03120 · Cited by 27

DFT study of the Ring Opening Polymerization of ε-caprolactone by grafted lanthanide complexes: 1—Effect of the grafting mode on the reactivity of borohydride complexes

Rosal, I. D., Poteau, R., & Maron, L. (2011) · Dalton Transactions · doi:10.1039/c1dt10566c · Cited by 27

DFT investigations on the ring-opening polymerization of cyclic carbonates catalyzed by zinc-{β-diiminate} complexes

del Rosal, I., Brignou, P., Guillaume, S. M., Carpentier, J.-F., & Maron, L. (2011) · Polymer Chemistry · doi:10.1039/c1py00309g · Cited by 26

Ring-opening polymerization of racemic β-butyrolactone promoted by rare earth trisborohydride complexes towards a PHB-diol: An experimental and DFT study

Guillaume, S. M., Annunziata, L., Rosal, I. D., Iftner, C., Maron, L., Roesky, P. W., & Schmid, M. (2013) · Polymer Chemistry · doi:10.1039/c3py00056g · Cited by 25

DFT study of the Ring Opening Polymerization of ε-caprolactone by grafted lanthanide complexes: 2—Effect of the initiator ligand

Rosal, I. D., Poteau, R., & Maron, L. (2011) · Dalton Transactions · doi:10.1039/c1dt10567a · Cited by 25

The role of weak interactions in lignin polymerization

Sánchez-González, Á., Martín-Martínez, F. J., & Dobado, J. A. (2017) · Journal of Molecular Modeling · doi:10.1007/s00894-017-3257-4 · Cited by 25

Theoretical Study on the Ring-Opening Polymerization of ε-Caprolactone by [YMeX(THF)5]+ with X = BH4, NMe2

Susperregui, N., Kramer, M. U., Okuda, J., & Maron, L. (2011) · Organometallics · doi:10.1021/om100606p · Cited by 22

From QM/MM to ML/MM: A new era in multiscale modeling

Grassano, J. S., Pickering, I., Roitberg, A. E., Estrin, D. A., & Semelak, J. A. (2025) · Chemical Physics Reviews · doi:10.1063/5.0260078 · Cited by 20

Structural and Bonding Trends among the B 7 C 1 1- ,B 6 C 2 , and B 5 C 3 1+

(2005) · Bulletin of the Korean Chemical Society · doi:10.5012/bkcs.2005.26.1.063 · Cited by 15

Cationic ring-opening polymerization of cyclic carbonates and lactones by group 4 metallocenes: A theoretical study on mechanism and ring-strain effects

Jitonnom, J., & Meelua, W. (2017) · Journal of Theoretical and Computational Chemistry · doi:10.1142/s0219633617500031 · Cited by 12

Explaining the interaction of mangiferin with MMP-9 and NF-ƙβ: a computational study

Gálvez-Rodríguez, A., Ferino-Pérez, A., Rodríguez-Riera, Z., Rodeiro Guerra, I., Řeha, D., Minofar, B., & Jáuregui-Haza, U. J. (2022) · Journal of Molecular Modeling · doi:10.1007/s00894-022-05260-2 · Cited by 9

Stabilization of non-standard conformations of the annulene rings in cyclobutadiene-framed [n]annulenes (n = 8, 10, 12, 14) and their beryllium sandwich-like complexes: a quantum chemical study

Gribanova, T. N., Minyaev, R. M., & Minkin, V. I. (2016) · Structural Chemistry · doi:10.1007/s11224-016-0748-3 · Cited by 5

In silico evaluation of new mangiferin-based Positron Emission Tomography radiopharmaceuticals through the inhibition of metalloproteinase-9

Gálvez-Rodríguez, A., Ferino-Pérez, A., Rodríguez-Riera, Z., Guerra, I. R., & Jáuregui-Haza, U. J. (2023) · Journal of Molecular Graphics and Modelling · doi:10.1016/j.jmgm.2023.108569 · Cited by 2