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Foundations of Quantum Information for Physical Chemistry
American Chemical Society | 2024|chemistry. One roadblock to progress, especially for experimental chemical science, is that new concepts and technical definitions need to be ... -
Dual Optical Cycling Centers Mounted on an Organic Scaffold: New Insights from Quantum Chemistry Calculations and Symmetry Analysis
American Chemical Society | 2024|afford better cooling efficiency by doubling the photon scattering rate. By using quantum chemistry calculations, we assess the extent of the ... -
Oxygen-Isotope Exchange between CO2 and NO2 with Implications for Atmospheric Chemistry
American Chemical Society | 2024|studies, and a fundamental understanding of atmospheric chemistry. Here, we provide direct experimental evidence of oxygen-isotopic exchange ... -
Potential of Molecular Catalysts with Electron-Rich Transition Metal Centers for Addressing Long-Standing Chemistry Enigmas
American Chemical Society | 2024|also analyze the usage of CERMAs as the base of Frustrated Lewis pairs proposing a new type of bimetallic catalysts. This Featured Article ... -
Spectroscopic Study of a New Electronic Band System 33Δg‑a 3Πu of C2
American Chemical Society | 2024|new electronic transition band systems have been reported, following the pioneering work of Herzberg and co-workers in 1969. In the current ... -
Ultrafast Computational Screening of Molecules with Inverted Singlet–Triplet Energy Gaps Using the Pariser–Parr–Pople Semiempirical Quantum Chemistry Method
Free accessAmerican Chemical Society | 2024|paves the way for ultrahigh-throughput virtual screening and inverse design to accelerate the discovery and development of this new generation ... -
Ozonolysis of 2‑Methyl-2-pentenal: New Insights from Master Equation Modeling
Free accessAmerican Chemical Society | 2024|Experimental and theoretical studies were carried out to investigate the ozonolysis of trans-2-methyl-2
... -
In Silico Investigation of the Mechanism of Disulfide Bond Dissociation by New Frustrated Lewis Pairs
American Chemical Society | 2024|Understanding the mechanism of disulfide bond cleavage is important in various scientific disciplines including organic synthesis
... -
Bonobo Optimizer: A New Tool Toward the Global Optimization of Small Atomic Clusters
American Chemical Society | 2024|In the realm of structural and bonding investigations within chemical systems, elucidating global minimum energy configurations stands
... -
New Insights into the Dependence of CPEB3 Ribozyme Cleavage on Mn2+ and Mg2+
American Chemical Society | 2024|+ interactions in facilitating RNA folding and modulating the directed attack of nucleophilic reagents. Our study provides new insights and experimental ... -
A New Model of Carbon Nitride as a Substrate to Support Single Metal Atom
American Chemical Society | 2024|-C3N4, the binding affinity between the metal and this new substrate model is significantly enhanced, similar to that of a commonly studied ... -
Uncovering New Conformational States of the Substrate Binding Pocket of LSD1 Potential for Inhibitor Design via Funnel Metadynamics
American Chemical Society | 2024|conformations that are feasible for designing new LSD1 inhibitors, we performed funnel metadynamics simulations to study the conformation dynamics of ... -
New Insights into the Molecular Structure of Tear Film Lipids Revealed by Surface X‑ray Scattering
Free accessAmerican Chemical Society | 2024|The tear film lipid layer (TFLL) is a unique biological membrane that serves a pivotal role in the maintenance of ocular surface health
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A New A Priori Method to Avoid Calculation of Negligible Hamiltonian Matrix Elements in CI Calculation
American Chemical Society | 2024|prune the underlying basis. Because for general potentials the calculation of H-matrix elements is a major part of ... -
A New Framework for Understanding Recombination-Limited Charge Extraction in Disordered Semiconductors
Free accessAmerican Chemical Society | 2024|Recombination of free charges is a key loss mechanism limiting the performance of organic semiconductor-based photovoltaics such as
... -
New Local Composition Model for Correlating of the Molar Conductivity of Ionic Liquid–Solvent Systems over the Whole Concentration Range
American Chemical Society | 2024|Considering that traditional electrolyte models are limited to use in the solvent-rich region, the development of new models to describe
... -
Novel Omicron Variants Enhance Anchored Recognition of TMEM106B: A New Pathway for SARS-CoV‑2 Cellular Invasion
American Chemical Society | 2024|, especially in the background of the frequent emergence of mutant strains. Here, the structure–dynamic features of this novel pathway are dissected ... -
New Layered II–III–VI Semiconductors: Promising Materials for High Performance Solar Cells
American Chemical Society | 2024|, by means of high-throughput ab initio calculations, we have identified a new class of 18 layered semiconducting ... -
New Potential Energy Surface for the H + Cl2 Reaction and Quantum Dynamics Studies
American Chemical Society | 2024|extrapolated to the complete basis set limit. The spin–orbit coupling of the Cl atom has been considered in the PES. With this new PES, product state ...
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