Article
Chemistry, Multidisciplinary
Wei Wang, Xinxin Li, Pan-Pan Zhou, Yao Wang
Summary: A new catalysis platform, supramolecular carbon-bonding catalysis, utilizes weak interactions between carbon centers of catalysts and electron donors to facilitate chemical reactions. By using cyclopropane derivatives with specific functional groups as catalysts, the approach demonstrates general catalysis capability in various benchmark reactions, including a challenging terpene cyclization. Co-crystal structures, comparison experiments, and titrations support a catalysis mode involving carbon-bonding activation of Lewis basic reactants.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
(2021)
Article
Chemistry, Physical
Benjamin G. Janesko
Summary: This study presents a unified derivation of three different approximations used in density functional theory (DFT): the Perdew-Zunger self-interaction correction (PZSIC), the Hubbard correction DFT+U, and the Rung 3.5 density functionals. The derivations show that these approximations can be obtained by introducing electron self-interaction into the Kohn-Sham reference system. New results include an atomic state PZSIC, a demonstration of how typical Hubbard U parameters can reproduce a scaled-down PZSIC, and a Rung 3.5 variant of DFT+U that doesn't require choosing atom-dependent states.
JOURNAL OF CHEMICAL PHYSICS
(2022)
Article
Chemistry, Multidisciplinary
Weilin Chen, Lulu Fu, Zhiqiang Zhu, Jingyan Liu, Linxiu Cheng, Zhou Xu, Hao Dong, Jing Ma, Yibao Li, Xiaolin Fan
Summary: Understanding the self-assembly mechanism of C3 symmetric 1,3,5-benzentricarboxylic amino acid methyl ester enantiomers (TPE) in a mixed solvent system was studied in order to modulate nanostructures and their properties. Chiral structures formed through the synergistic effect of noncovalent interaction forces were confirmed by various techniques. Molecular dynamics simulations characterized the time evolution of TPE structure and properties in solution, which were consistent with experimental results. Furthermore, the chiral structure assembled by TPE molecules showed high stereoselectivity for diamine compounds.
CHINESE CHEMICAL LETTERS
(2023)
Article
Chemistry, Multidisciplinary
Vladimir Gorbachev, Alexandra Tsybizova, Larisa Miloglyadova, Peter Chen
Summary: This study evaluates the importance of London dispersion in moderately large organic molecules through experimental and theoretical calculations. The results show that London dispersion contributes small but significant effects on the molecular structure. However, when London dispersion operates against other weak noncovalent interactions, composite effects on the structure that are difficult to predict arise.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
(2022)
Article
Chemistry, Physical
Tanner Culpitt, Laurens D. M. Peters, Erik I. Tellgren, Trygve Helgaker
Summary: The study investigates the properties of the diagonal nonadiabatic term in the Born-Oppenheimer wave function ansatz, deriving analytic expressions for the Berry curvature and DBOC and calculating their properties in several molecules based on magnetic field strength and bond distance. The results indicate that the characteristics of DBOC and Berry curvature vary between molecules and instances of broken time-reversal symmetry are identified in the dissociation curves of BH and CH+.
JOURNAL OF CHEMICAL PHYSICS
(2022)
Article
Chemistry, Physical
Michal Hapka, Agnieszka Krzeminnska, Marcin Modrzejewski, Michal Przybytek, Katarzyna Pernal
Summary: This article proposes an algorithm for accurately and efficiently predicting dispersion interactions in excited-state complexes. The algorithm takes into account the complex nature of electron correlation effects and scales with system size. Numerical illustrations using the algorithm reveal that dispersion energy may play a significant role in stabilizing excited-state complexes.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
(2023)
Article
Engineering, Environmental
Shengdu Yang, Junwei Bai, Xin Sun, Junhua Zhang
Summary: In this study, a strong and stable supramolecular adhesive material was realized through a facile and powerful noncovalent bonding strategy, integrating natural thioctic acid and mono-hydroxylated adamantane-functionalized poly(disulfide) backbone. The optimized supramolecular adhesive showed fascinating reconfigurable ability upon repeated cooling and heating, thanks to the dynamic covalent poly(disulfides) network and reversible nanoconfined effect. This work provides valuable guidance for further developing rational theories of adhesive action mechanism and constructing high-performance adhesives based on small molecules.
CHEMICAL ENGINEERING JOURNAL
(2023)
Article
Chemistry, Multidisciplinary
Matej Zabka, Lavakumar Naviri, Ruth M. Gschwind
Summary: The study found that breaking the symmetry of one ligand side chain can induce a strong conformational preference and shift the balance between hetero- and homocomplexes. Modulation of aryl substituents and solvent effects can alter enantioselectivity in metal-catalyzed reactions.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
(2021)
Article
Chemistry, Multidisciplinary
Christian Eschmann, Lijuan Song, Peter R. Schreiner
Summary: The well-known Corey-Bakshi-Shibata (CBS) reduction is a powerful method for the asymmetric synthesis of alcohols, with London dispersion (LD) interactions playing a crucial role in determining enantiodiscrimination. By modifying CBS catalysts with dispersion energy donors (DEDs), it was possible to improve catalyst design for challenging CBS reductions.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
(2021)
Article
Chemistry, Multidisciplinary
Anh L. P. Nguyen, Ekaterina I. Izgorodina
Summary: This study investigated the performance of the counterpoise (CP) correction by Boys and Bernardi in many-body clusters of organic compounds. It was found that the CP-corrected interaction energies were basis-set independent, unlike the electronic energies of individual molecules. The use of a small basis set showed excellent performance in predicting HF interaction energies.
JOURNAL OF COMPUTATIONAL CHEMISTRY
(2022)
Article
Chemistry, Physical
A. J. C. Varandas
Summary: In this study, benchmark correlation energies for 130 systems were evaluated using canonical CCSD(T) and explicitly correlated CCSD(T)-F12 methods. The accuracy of total energies, as well as the convergence at post-CBS level, were assessed with different basis sets. CCSD(T)-F12 showed higher accuracy compared to CCSD(T) in specialized basis sets at the post-CBS level, with smaller deviations in energy differences.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2021)
Review
Chemistry, Multidisciplinary
Norbert W. Mitzel, Jan-Hendrik Lamm
Summary: This article discusses the structural changes of molecules in different phases and the effects of noncovalent interactions. Through experiments and calculations, several specific cases are presented to explore the mechanisms of noncovalent interactions in stabilizing molecular structures and influencing conformations. The article aims to provide readers with an understanding of the types and magnitudes of structural changes in free molecules compared to molecules embedded in crystals, as well as predictive concepts for distortions and variations.
ACCOUNTS OF CHEMICAL RESEARCH
(2023)
Article
Chemistry, Multidisciplinary
Ming-Mei Zhou, Jiao He, Hui-Min Pan, Qing Zeng, Hang Lin, Ke-Qing Zhao, Ping Hu, Bi-Qin Wang, Bertrand Donnio
Summary: This study describes a efficient transition-metal-free arene-fluorine nucleophilic substitution reaction for the straightforward synthesis of several Fluorinated Polycyclic Aromatic Hydrocarbons, and reports the investigation of their liquid crystalline and optical properties.
CHEMISTRY-A EUROPEAN JOURNAL
(2023)
Article
Chemistry, Multidisciplinary
Wang Guan, Wenhe Jiang, Xinling Deng, Wansheng Tao, Jiaqi Tang, Yuangang Li, Jianhong Peng, Cheng-Lung Chen, Kaiqiang Liu, Yu Fang
Summary: In this study, a series of two-component supramolecular adhesives were designed and prepared, which showed highly efficient interfacial adhesion on various surfaces in air, organic solvents, or liquid nitrogen. The adhesives exhibited a maximum adhesion strength of approximately 10.0 MPa. The balanced supramolecular interactions allowed the adhesives to tolerate extreme conditions in the presence of water. The combination of imidazole-based ionic liquids and phenols could be applied for various interfacial adhesions, contributing to the development of next-generation adhesives capable of adapting to various extreme conditions in a controlled manner.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
(2023)
Article
Chemistry, Physical
Eric Bremond, Hanwei Li, Juan Carlos Sancho-Garcia, Carlo Adamo
Summary: This study explores a method for accurately evaluating weak noncovalent interactions in large molecular systems. The PBE-QIDH/DH-SVPD protocol shows high accuracy and computational speed for large systems, but has limitations when dealing with complex molecular structures and limited reference data.
JOURNAL OF PHYSICAL CHEMISTRY A
(2022)
Article
Chemistry, Multidisciplinary
Jens Antony, Rebecca Sure, Stefan Grimme
CHEMICAL COMMUNICATIONS
(2015)
Article
Chemistry, Physical
Rebecca Sure, Stefan Grimme
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
(2015)
Article
Chemistry, Multidisciplinary
Lukas N. Wirz, Ralf Tonner, Andreas Hermann, Rebecca Sure, Peter Schwerdtfeger
JOURNAL OF COMPUTATIONAL CHEMISTRY
(2016)
Review
Chemistry, Multidisciplinary
Rebecca Sure, Jan Gerit Brandenburg, Stefan Grimme
Article
Chemistry, Multidisciplinary
Dina Schwarz G. Henriques, Katharina Zimmer, Sven Klare, Andreas Meyer, Elena Rojo-Wiechel, Mirko Bauer, Rebecca Sure, Stefan Grimme, Olav Schiemann, Robert A. Flowers, Andreas Gansaeuer
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
(2016)
Article
Chemistry, Multidisciplinary
Rebecca Sure, Stefan Grimme
CHEMICAL COMMUNICATIONS
(2016)
Article
Chemistry, Physical
Khaleel I. Assaf, Mara Florea, Jens Antony, Niel M. Henriksen, Jian Yin, Andreas Hansen, Zheng-wang Qu, Rebecca Sure, Dieter Klapstein, Michael K. Gilson, Stefan Grimme, Werner M. Nau
JOURNAL OF PHYSICAL CHEMISTRY B
(2017)
Article
Chemistry, Physical
Rebecca Sure, Andreas Hansen, Peter Schwerdtfeger, Stefan Grimme
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2017)
Article
Chemistry, Inorganic & Nuclear
Jens R. Sorg, Tobias Wehner, Philipp R. Matthes, Rebecca Sure, Stefan Grimme, Johanna Heine, Klaus Mueller-Buschbaum
DALTON TRANSACTIONS
(2018)
Article
Chemistry, Multidisciplinary
Andreas Gansaeuer, Daniel von Laufenberg, Christian Kube, Tobias Dahmen, Antonius Michelmann, Maike Behlendorf, Rebecca Sure, Meriam Seddiqzai, Stefan Grimme, Dhandapani V. Sadasivam, Godfred D. Fianu, Robert A. Flowers
CHEMISTRY-A EUROPEAN JOURNAL
(2015)
Article
Chemistry, Multidisciplinary
Rebecca Sure, Ralf Tonner, Peter Schwerdtfeger
JOURNAL OF COMPUTATIONAL CHEMISTRY
(2015)
Article
Chemistry, Organic
Georg Meyer-Eppler, Rebecca Sure, Andreas Schneider, Gregor Schnakenburg, Stefan Grimme, Arne Luetzen
JOURNAL OF ORGANIC CHEMISTRY
(2014)
Article
Biochemistry & Molecular Biology
Rebecca Sure, Moad el Mahdali, Alex Plajer, Peter Deglmann
Summary: This study discusses implicit solvation models and microsolvation strategies used to consider solvent effects in chemical reactions, proposing a simple protocol to improve accuracy, validated and discussed through specific application examples.
JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN
(2021)
Article
Chemistry, Physical
Oliver Welz, Mark Pfeifle, Patrick M. Plehiers, Rebecca Sure, Peter Deglmann
Summary: This study investigates the gas-phase reaction of isocyanates with the OH radical using quantum chemistry and transition state theory. The results show that OH addition to the aromatic ring of isocyanates is a major reaction pathway compared to OH addition to the isocyanate group.
JOURNAL OF PHYSICAL CHEMISTRY A
(2022)
Article
Chemistry, Multidisciplinary
Tobias A. Schaub, Rebecca Sure, Frank Hampel, Stefan Grimme, Milan Kivala
CHEMISTRY-A EUROPEAN JOURNAL
(2017)
Article
Chemistry, Multidisciplinary
Michal Novotny, Matus Dubecky, Frantisek Karlicky
Summary: This paper investigates the accuracy of different DFT-based computational approaches in calculating the equilibrium lattice constants and exfoliation energy of hexagonal boron nitride (h-BN). The results are compared with experiments and reference QMC calculations to evaluate the accuracy of these computational methods.
JOURNAL OF COMPUTATIONAL CHEMISTRY
(2024)
Article
Chemistry, Multidisciplinary
Luigi Crisci, Federico Coppola, Alessio Petrone, Nadia Rega
Summary: The charge transfer dynamics in asymmetrically substituted indenotetracene molecules upon photo-excitation were investigated using real-time time-dependent density functional theory simulations. The study found that the electron-donating character of the substituents affects the overall electronic energy spacing and ultrafast charge transfer dynamics.
JOURNAL OF COMPUTATIONAL CHEMISTRY
(2024)
Article
Chemistry, Multidisciplinary
Vasilii Korotenko, Hendrik Zipse
Summary: The stability of various radicals and molecules has been studied using different theoretical methods, and good correlations between theoretical calculations and experimental results have been found. The effects of hydrogen bonding interactions on the stability of oxygen-centered radicals have also been investigated.
JOURNAL OF COMPUTATIONAL CHEMISTRY
(2024)
Article
Chemistry, Multidisciplinary
Oleg Egorov, Michael Rey, Dominika Viglaska, Andrei V. Nikitin
Summary: In this work, the rovibrational energy levels of four isotopologues of methylene were calculated using a new accurate ab initio potential energy surface. The accuracy of the calculations was improved by considering scalar relativistic effects, DBOC, and high-order electronic correlations. For the first time, all available experimental rovibrational transitions were reproduced with high accuracy, without any empirical corrections.
JOURNAL OF COMPUTATIONAL CHEMISTRY
(2024)