Article-Journal

Assessment of Energy Effects Determining cis-trans Proline Isomerization in Dipeptides
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Chemical Information From the Ehrenfest Force Field Based on Reduced Density Matrix Functional Theory
ABSTRACT The Ehrenfest force (EhF) field, which acts on the electron distribution of molecules, offers a force‐based framework to probe …
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Local spin of atoms in molecules: relation to electron localization and delocalization
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On the impact of nuclear quantum effects on quantum chemical topology
It is well established that nuclear quantum effects (NQEs) can significantly impact the structure and reactivity of molecules …
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A Homobimetallic Frustrated Lewis Pair Cobalt Catalyst for the Methanolysis of Hydrosilanes
Abstract The bimetallic Co(I)/Co(–I) complex [Co(CO) 2 (κ 3 ‐ P , N , P ‐PN H P)][Co(CO) 4 ] ( 1 ) has shown excellent activities in …
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Can we talk about ionic bonds in molecules? Yes, just as we do for covalent bonds
A claim that ionic bonds exist only in ionic solids is critically analyzed by focusing on the controversial LiH molecule.
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Disposable electrochemical aptasensor for rapid and selective vancomycin detection in clinical samples: Bridging affinity selection, computational modeling and clinical validation
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Effect of Explicit Hydration on the Cisplatin Reaction Mechanism with Adenine and Guanine
Cisplatin is still a first-line agent in cancer treatment due to its effectiveness. Despite the large body of research concerning this …
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Enhancing the resonance light scattering of DNA by Be2+ ions and in combination with other metals
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Exhaustive Spatial Sampling for Complete Topology of the Electrostatic Potential
ABSTRACT This work presents a robust and efficient algorithm for exhaustively determining the critical points (CPs) of the molecular …
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