Article
Biochemistry & Molecular Biology
Jiri Czernek, Jiri Brus
Summary: In this study, a reliable description of stacked configurations of thiophene-cored systems is provided using high-level quantum chemical approaches. The intermolecular binding strength is quantified using the coupled cluster method and extrapolations to the complete basis set, while the physical origin is investigated using symmetry-adapted perturbation theory. These findings contribute to the understanding of charge transport properties in supramolecular junctions.
INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES
(2023)
Article
Chemistry, Physical
Malte F. Jespersen, Solvejg Jorgensen, Matthew S. Johnson, Kurt Mikkelsen
Summary: Modeling reactions involving singlet molecular oxygen is challenging due to the degeneracy of oxygen's orbitals causing a multireference character. By adding the experimentally determined singlet/triplet splitting energy to the triplet ground state of molecular oxygen, it is possible to bypass singlet oxygen's multireference character. The method provides accurate results for reaction rate coefficients within a factor of 15 of experimentally determined rate constants, indicating potential applications in other systems as well.
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
(2021)
Article
Chemistry, Multidisciplinary
Bun Chan, Amir Karton
Summary: The performance of RIJCOSX DLPNO-CCSD(T)-F12 methods for various systems was investigated in this study. The high-accuracy option provided good agreements with the reference for thermochemical and kinetic properties. However, the low-cost option resulted in substantial deviations for certain properties. A new method, L-W1X, was formulated to improve accuracy. The DefGrid3 RIJCOSX DLPNO-CCSD(T-1)-F12 method and the L-W1X protocol are useful for obtaining accurate thermochemical quantities for larger systems.
JOURNAL OF COMPUTATIONAL CHEMISTRY
(2022)
Article
Chemistry, Multidisciplinary
Jorge Echeverria
Summary: This study combines structural and computational analysis to investigate short contacts between thiocyanato ligands in transition-metal complexes. The unique electron density distribution of thiocyanato allows it to engage in various interaction topologies involving sulfur, carbon, and nitrogen atoms. Through computational studies and analysis of interaction energies, the strength of different interaction geometries was calibrated, shedding light on the nature of the interactions through various quantum theory methods.
CRYSTAL GROWTH & DESIGN
(2021)
Article
Chemistry, Physical
Qianli Ma, Hans-Joachim Werner
Summary: The study introduces explicitly correlated open-shell pair natural orbital local coupled-cluster methods with additions of explicit correlation and perturbative triples corrections, demonstrating accuracy comparable to canonical calculations within small errors. The use of appropriate approximations can effectively reduce computational complexity while maintaining accuracy in challenging cases.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
(2021)
Article
Chemistry, Physical
Oscar N. Ventura, Martina Kieninger, Aline Katz, Mauricio Vega-Teijido, Marc Segovia, Kenneth Irving
Summary: A simplified composite scheme proposed in this study showed promising results when benchmarked against other reaction databases, demonstrating better accuracy and efficiency compared to traditional methods.
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
(2021)
Article
Biochemistry & Molecular Biology
Jiri Czernek, Jiri Brus, Vladimira Czernekova, Libor Kobera
Summary: This study investigates the strength of C-H···O and O-H···O hydrogen bonding in C-2h-symmetric dimers of acrylic acid. The intrinsic strength of the C-H···O interaction is found to be about a quarter of its O-H···O counterpart, contrary to expectation.
Article
Chemistry, Physical
Mei Deng, Xuejuan Cao, Zhihao Li, Xiaoyu Li, Xiaoyu Yang, Boming Tang
Summary: This study investigated the effects of sludge bio-oil on asphalt performance and the interaction between components. Sludge bio-oil was added to matrix asphalt to prepare bio-asphalt, and various tests and analyses were conducted. The results showed that sludge bio-oil can soften hard asphalt and improve low-temperature thermal cracking resistance. Molecular dynamics simulation and analysis revealed the interaction between the bio-oil and asphalt molecules, which influenced the rheological properties and compatibility of the components.
JOURNAL OF MOLECULAR LIQUIDS
(2022)
Article
Chemistry, Multidisciplinary
Zoe L. Seeger, Ekaterina I. Izgorodina
Summary: The CCSD(T) method is considered the gold standard of computational chemistry for its accurate recovery of correlation energy, but its application has been limited to medium-sized molecular systems. The development of the DLPNO-CCSD(T) method has significantly broadened the range of chemical systems to which CCSD(T) level calculations can be applied.
JOURNAL OF COMPUTATIONAL CHEMISTRY
(2022)
Article
Chemistry, Physical
Leonid Shirkov, Vladimir Sladek
Summary: In this study, the electronic ground state properties of the benzene-Rn (BzRn) complex were investigated using an ab initio scalar relativistic method. Different methods for treating the scalar relativistic effects were compared to determine the optimal one for constructing the potential energy surface (PES) of the complex. The vibrational energy level pattern of BzRn and its polyad structure were studied and compared to other similar complexes.
Article
Chemistry, Multidisciplinary
Jalaja B. Pandya, Satyam M. Shinde, Prafulla K. Jha
Summary: The host-guest interactions between Cucurbit[n]uril and ascorbic acid, dopamine, and uric acid were studied using density functional theory. The results showed that uric acid forms the most stable structure with CB7 and CB8 in the gas phase. In the aqueous phase, CB7 prefers to complex with ascorbic acid while CB8 favors dopamine. The study identified the non-covalent interactions responsible for stabilizing the complexes.
STRUCTURAL CHEMISTRY
(2022)
Article
Chemistry, Physical
Yuemin Liu, August A. Gallo, Yucheng Liu, Michael B. Hall, Bruce R. Johnson
Summary: The major p-p interactions within the Ir(I) complex Cp*Ir(I)PPh3 were characterized using Quantum Mechanical methods. The interactions were found to be mostly repulsive, with interaction energies ranging from -0.49 to 19.16 kcal/mol. Specific A-B p-p pair interactions were analyzed using different DFT methods, with interaction energies ranging from 0.52 kcal/mol to 8.23 kcal/mol. Comparison with benchmark CCSD(T) results showed that DFT calculations of p-p interactions are reasonable but caution is needed. This study provides insights into intramolecular aromatic p-p interactions and molecular design for alkyl C-H bond activation.
JOURNAL OF MOLECULAR STRUCTURE
(2023)
Article
Multidisciplinary Sciences
Suman Mallick, Yuli Zhou, Xiaoli Chen, Ying Ning Tan, Miao Meng, Lijiu Cao, Yi Qin, Zi Cong He, Tao Cheng, Guang Yuan Zhu, Chun Y. Liu
Summary: In this study, the authors examine the characterization of covalency of intermolecular interactions in the van der Waals distance limit by analyzing the electronic states and intermolecular interactions in supramolecular mixed-valence systems. They demonstrate the influence of the solvating C6H6 molecule on the chemical properties and the breakdown of the dielectric solvation theory. This work provides new insights into accurately characterizing van der Waals interactions.
Article
Chemistry, Physical
Weiwei He, Xiangyun Qiu, Serdal Kirmizialtin
Summary: Condensation of DNA is essential for its biological functions and controlled nucleic acid assemblies. This study elucidates the mechanism of DNA condensation in different salt conditions and with different DNA sequences, by constructing free energy surfaces and analyzing cation distributions. The findings highlight the importance of localized cation dynamics in DNA condensation, which are strongly influenced by salt conditions and DNA sequences.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
(2023)
Article
Chemistry, Multidisciplinary
Maciej Bujak, Hans-Georg Stammler, Yury V. Vishnevskiy, Norbert W. Mitzel
Summary: The cocrystals (CH3)3As•C6F5I and (CH3)3Sb•C6F5I exhibit very unique I•••As and I•••Sb interactions, which are the shortest C-I•••As and C-I•••Sb halogen bonds found to date in experimentally characterized molecular (co)crystals. Comparisons with other compounds further validate the occurrence and hierarchy of these specific interactions.
Article
Chemistry, Applied
Adrian Owens, Joseph R. Lane, Merilyn Manley-Harris, Annesofie Marie Jensen, Solvejg Jorgensen
Article
Chemistry, Physical
Alexander Kjaersgaard, Joseph R. Lane, Henrik G. Kjaergaard
JOURNAL OF PHYSICAL CHEMISTRY A
(2019)
Article
Chemistry, Physical
Obinna C. Okpareke, William Henderson, Joseph R. Lane, Sunday N. Okafor
JOURNAL OF MOLECULAR STRUCTURE
(2020)
Article
Chemistry, Inorganic & Nuclear
Onyekachi Raymond, Michael Buhl, Joseph R. Lane, William Henderson, Penelope J. Brothers, Paul G. Plieger
INORGANIC CHEMISTRY
(2020)
Article
Chemistry, Inorganic & Nuclear
Onyekachi Raymond, William Henderson, Joseph R. Lane, Penelope J. Brothers, Paul G. Plieger
JOURNAL OF COORDINATION CHEMISTRY
(2020)
Article
Chemistry, Physical
Lilian C. Ekowo, Samson Eze, Julius C. Ezeorah, Tania Groutso, Simeon Atiga, Joseph R. Lane, Sunday Okafor, Kovo G. Akpomie, Obinna C. Okparaeke
JOURNAL OF MOLECULAR STRUCTURE
(2020)
Article
Chemistry, Physical
Maxwell O. Nwokelo, David C. Izuogu, Obinna C. Okpareke, Collins U. Ibeji, Ebube E. Oyeka, Joseph R. Lane, Jonnie N. Asegbeloyin
Summary: The novel Schiff base compound TB-SHOPA and its metal complexes were synthesized, characterized, and analyzed using various methods. It was found that the Co(II) and Zn(II) metal complexes exhibited better antimicrobial activities.
JOURNAL OF MOLECULAR STRUCTURE
(2021)
Article
Chemistry, Physical
Benjamin N. Frandsen, Sara Farahani, Emil Vogt, Joseph R. Lane, Henrik G. Kjaergaard
JOURNAL OF PHYSICAL CHEMISTRY A
(2020)
Article
Biochemistry & Molecular Biology
Joseph R. Lane, Graham C. Saunders
Article
Chemistry, Physical
Benjamin N. Frandsen, Alexandra M. Deal, Joseph R. Lane, Veronica Vaida
Summary: This study investigates the vibrational absorption features, intramolecular hydrogen-bond strengths, and formation of hydrogen-bonded lactic acid dimers and water complexes in the gas phase through a combination of experimental and computational methods. The results provide insights into the environmental implications of lactic acid, particularly in indoor settings.
JOURNAL OF PHYSICAL CHEMISTRY A
(2021)
Article
Chemistry, Physical
Jing Chen, Torsten Berndt, Kristian H. Moller, Joseph R. Lane, Henrik G. Kjaergaard
Summary: The atmospheric oxidation mechanisms of reduced sulfur compounds are important in the biogeochemical sulfur cycle. CH3S reacts with O2 to form CH3 and SO2, contrary to previous theoretical calculations suggesting the dominant formation of CH2S. New experiments support the dominant pathway of CH3 and SO2 formation, with minor formation of CH2S and HO2.
JOURNAL OF PHYSICAL CHEMISTRY A
(2021)
Article
Engineering, Chemical
Daniel A. Reason, Megan N. C. Grainger, Joseph R. Lane
Summary: Design of Experiment software was used to optimize decarboxylation methods for THC and CBD dominant cannabis flowers. The importance of time in relation to decarboxylation temperature selection and the impact of sample mass on decarboxylation kinetics at higher temperatures were significant findings.
INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH
(2022)
Article
Engineering, Chemical
Daniel A. Reason, Megan N. C. Grainger, Joseph R. Lane
Summary: The ideal storage conditions for cannabis flower depend on its intended use. Refrigeration is recommended to maintain consistent cannabinoid concentration, with room temperature storage being suitable for CBD-dominant flowers sold as finished products. UV exposure accelerates degradation, and under UV light, storage at room temperature and refrigeration follow the typical degradation pathway. However, frozen storage under UV light results in a different degradation pathway.
INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH
(2022)
Article
Chemistry, Inorganic & Nuclear
Sidney S. Woodhouse, Tyson N. Dais, Alvaro Etcheverry-Berrios, Euan K. Brechin, Joseph R. Lane, Paul G. Plieger
Summary: In this study, we report the synthesis and characterization of three dinuclear 3d3d ' complexes, CuCu, MnMn, and CuMn, utilizing the ligand H2L. Experimental and computational techniques were used to investigate the relative stabilities of these complexes, revealing a non-Irving-Williams transmetalation. Magnetic characterization of the complexes showed an unexpected ferromagnetic coupling between the two CuII ions in CuCu.
INORGANIC CHEMISTRY
(2022)
Article
Chemistry, Physical
Jing Chen, Joseph R. Lane, Henrik G. Kjaergaard
Summary: The atmospheric oxidation of dimethyl sulfide and other emitted sulfur species can lead to the formation of different sulfur-centered radicals. We performed computational investigations on the reactions of these radicals with peroxy radicals. The results show that certain sulfur-centered radicals form short-lived peroxide intermediates, while others form stable peroxide products. The valence of the sulfur atom plays a crucial role in determining the reaction outcome.
JOURNAL OF PHYSICAL CHEMISTRY A
(2023)