The intermolecular potential energy surface of O(2)-H(2)O was investigated at ab initio MP2 and MRSDCI levels using the aug-cc-pVTZ basis set. The vibrational levels were evaluated by numerically solving the Schrödinger equations for the nuclear motions with the ab initio potential functions using one- to three-dimensional finite-element methods. On the basis of the calculated partition functions, the equilibrium constant of the complex, K(p), was studied. The K(p) values at atmospheric temperatures of 200-300 K were found to be 1-2 orders of magnitude less than previous estimates from the harmonic oscillator approximation.
Download full-text PDF |
Source |
|---|---|
| http://dx.doi.org/10.1021/jp0482518 | DOI Listing |
Publication Analysis
Top Keywords
Similar Publications
Impact of commercial gut health interventions on caecal metagenome and broiler performance.
Microbiome
January 2025
Faculty of Infectious and Tropical Diseases, London School of Hygiene and Tropical Medicine, London, UK.
Background: Maintaining gut health is a persistent and unresolved challenge in the poultry industry. Given the critical role of gut health in chicken performance and welfare, there is a pressing need to identify effective gut health intervention (GHI) strategies to ensure optimal outcomes in poultry farming. In this study, across three broiler production cycles, we compared the metagenomes and performance of broilers provided with ionophores (as the control group) against birds subjected to five different GHI combinations involving vaccination, probiotics, prebiotics, essential oils, and reduction of ionophore use.
View Article and Find Full Text PDFN7-methylguanosine modification in cancers: from mechanisms to therapeutic potential.
J Hematol Oncol
January 2025
Department of Gynecology, Xiangya Hospital, Central South University, Changsha, 410008, Hunan, China.
N7-methylguanosine (m7G) is an important RNA modification involved in epigenetic regulation that is commonly observed in both prokaryotic and eukaryotic organisms. Their influence on the synthesis and processing of messenger RNA, ribosomal RNA, and transfer RNA allows m7G modifications to affect diverse cellular, physiological, and pathological processes. m7G modifications are pivotal in human diseases, particularly cancer progression.
View Article and Find Full Text PDFDepot-specific acetylation profiles of adipose tissues-therapeutic targets for metabolically unhealthy obesity.
Diabetol Metab Syndr
January 2025
The Centre for Cleft Lip and Palate Treatment, Plastic Surgery Hospital, Chinese Academy of Medical Sciences and Peking Union Medical College, 33 Badachu Road, Shijingshan District, Beijing, 100144, People's Republic of China.
Background: Adipose tissue plays a critical role in the development of metabolically unhealthy obesity (MUO), with distinct adipose depots demonstrating functional differences. This study aimed to investigate the unique characteristics of subcutaneous (SA) and visceral adipose tissue (VA) in MUO.
Methods: Paired omental VA and abdominal SA samples were obtained from four male patients with MUO and subjected to Four-Dimensional Data Independent Acquisition (4D-DIA) proteomic and lysine acetylation (Kac) analyses.
Advancements in minimally invasive treatment of deltoid ligament injuries combined with distal tibiofibular syndesmosis injuries.
BMC Surg
January 2025
Department of Hand and Foot Surgery, Shandong Provincial Hospital, Shandong First Medical University, Jinan, China.
The deltoid ligament (medial collateral ligament) and the syndesmosis (a composite ligamentous structure at the distal tibiofibular junction) are critical for maintaining ankle stability. In cases of high-energy ankle fractures, these structures are often injured simultaneously, leading to instability and potential long-term complications such as post-traumatic arthritis. This review aims to explore advancements in minimally invasive techniques for the treatment of combined deltoid ligament and syndesmosis injuries, with a focus on optimizing surgical outcomes and reducing patient morbidity.
View Article and Find Full Text PDFAnticorrosion properties of ionic liquid functionalized graphene oxide epoxy composite coating on the carbon steel for CCUS environment.
Environ Sci Pollut Res Int
January 2025
Department of Chemical Engineering, Indian Institute of Technology Guwahati, Guwahati, 781039, Assam, India.
The adoption of carbon capture, utilization, and storage (CCUS) technology is increasingly prevalent, driven by the global initiative to conserve energy and reduce emissions. Nevertheless, CCUS has the potential to induce corrosion in equipment, particularly in high-pressure environments containing carbon dioxide (CO). Therefore, anti-corrosion protection is necessary for the metal utilized for CO production and storage equipment.
View Article and Find Full Text PDFWant AI Summaries of new PubMed Abstracts delivered to your In-box?
Enter search terms and have AI summaries delivered each week - change queries or unsubscribe any time!