Electron Transfers and Holographic Molecules: Why Neuroscientists Should Take Quantum Phenomena into Consideration

<p>Atomic and molecular properties could be evaluated from the fundamental Schrodinger’s equation and therefore represent different modalities of the same quantum phenomena. Here we present AIMNet, a modular and chemically inspired deep neural network potential. We used AIMNet with multitarget training to learn multiple modalities of the state of the atom in a molecular system. The resulting model shows on several benchmark datasets the state-of-the-art accuracy, comparable to the results of orders of magnitude more expensive DFT methods. It can simultaneously predict several atomic and molecular properties without an increase in computational cost. With AIMNet we show a new dimension of transferability: the ability to learn new targets utilizing multimodal information from previous training. The model can learn implicit solvation energy (like SMD) utilizing only a fraction of original training data, and archive MAD error of 1.1 kcal/mol compared to experimental solvation free energies in MNSol database.</p>

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Conformational Stability, FMO, NMR, MEP and NBO Analysis of 2,5-Di-methyl-2,5-bis(methylthio)-1,4-dithiane and Dimethoxy compounds by DFT Approach

Letters in Organic Chemistry ◽

10.2174/1570178617999210104222055 ◽

2021 ◽

Vol 17 ◽

Author(s):

Nasrin Masnabadi

Keyword(s):

Computational Methods ◽

Electrostatic Potential ◽

Conformational Stability ◽

Nbo Analysis ◽

Dft Methods ◽

Geometrical Properties ◽

Stereoelectronic Effect ◽

Nmr Parameters ◽

Electron Transfers ◽

Stability Energy

Abstract: Conformational behaviors of 2,5-dimethoxy-2,5-dimethyl-1,4-dithiane (compound 1) and 2,5-dimethyl-2,5-bis (methylthio)-1,4-dithiane (compound 2) investigated by computational methods including B3LYP/6-311+G** and M06-2X/6-311+G** levels of theory and NBO analysis. The stereoelectronic effect of axial, axial (ax, ax) and equatorial, equa-torial (eq, eq) conformations were studied using NBO analysis. Using NBO analysis, the values of the stereoelectronic effects were calculated through the energy of stability associated with the electron transfers of compounds 1 and 2. The results showed that the eq, eq conformations of the studied compounds were more stable than their corresponding ax, ax conformations, and LP2X→σS1-C2 and LP2S→σ*C2-X electron transfers play important roles in the conformational be-havior of the studied compounds. The main purpose of the present work was to study the effects of stereoelectronic inter-actions and steric on the conformational superiority of the di-methoxy (compound 1) and di-thiomethyl compounds (com-pound 2). Thus, the values of resonance stability energy, non-diagonal elements, and orbital populations were investigated. Also, active electrophilic and nucleophilic centers were identified using fronting orbitals analysis obtained by DFT methods. The electrostatic potential maps of the title compounds were investigated at the B3LYP/6-311+G* level of theory. All of the NMR parameters and geometrical properties of both compounds were determined in this study.

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The Necessity of Sufficiency

10.1093/oso/9780190842215.003.0026 ◽

2018 ◽

Author(s):

Bruce L. Gordon

Keyword(s):

Recent Work ◽

Quantum Physics ◽

Structural Realism ◽

Sufficient Reason ◽

Divine Action ◽

Ontic Structural Realism ◽

Existence Of God ◽

Principle Of Sufficient Reason ◽

Adequate Understanding ◽

Quantum Phenomena

There is an argument for the existence of God from the incompleteness of nature that is vaguely present in Plantinga’s recent work. This argument, which rests on the metaphysical implications of quantum physics and the philosophical deficiency of necessitarian conceptions of physical law, deserves to be given a clear formulation. The goal is to demonstrate, via a suitably articulated principle of sufficient reason, that divine action in an occasionalist mode is needed (and hence God’s existence is required) to bring causal closure to nature and render it ontologically functional. The best explanation for quantum phenomena and the most adequate understanding of general providence turns out to rest on an ontic structural realism in physics that is grounded in the immaterialist metaphysics of theistic idealism.

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Quantum Polaritonic

10.1093/oso/9780198782995.003.0011 ◽

2017 ◽

Author(s):

Alexey V. Kavokin ◽

Jeremy J. Baumberg ◽

Guillaume Malpuech ◽

Fabrice P. Laussy

Keyword(s):

Phase Transitions ◽

Quantum Information ◽

Quantum Information Processing ◽

Quantum Phase Transitions ◽

Macroscopic Quantum ◽

Quantum Simulations ◽

Macroscopic Quantum Phenomena ◽

Microcavity Polaritons ◽

Quantum Phenomena ◽

The One

Microcavity polaritons have demonstrated their unique propensity to host macroscopic quantum phenomena. While they appear to be highly promising for applications in a classical realm, they are still far from competing even with decade old electronics. Another playground where polaritons could emerge as strong contenders is the microscopic quantum regime with single-particle effects and nonlinearities at the one-polariton level. Several theoretical proposals exist to explore polariton blockade mechanisms, realize sophisticated quantum phase transitions, implement quantum simulations and/or quantum information processing, thereby opening a new page of the polariton physics when such ideas will be implemented in the laboratory.

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Helarchaeota and co-occurring sulfate-reducing bacteria in subseafloor sediments from the Costa Rica Margin

ISME Communications ◽

10.1038/s43705-021-00027-x ◽

2021 ◽

Vol 1 (1) ◽

Author(s):

Rui Zhao ◽

Jennifer F. Biddle

Keyword(s):

Costa Rica ◽

Metabolic Pathways ◽

Phylogenetic Analyses ◽

Sulfate Reducing Bacteria ◽

Sulfate Reducing ◽

Hydrocarbon Emission ◽

Costa Rica Margin ◽

Reducing Bacteria ◽

Electron Transfers ◽

Deep Sediments

AbstractDeep sediments host many archaeal lineages, including the Asgard superphylum which contains lineages predicted to require syntrophic partnerships. Our knowledge about sedimentary archaeal diversity and their metabolic pathways and syntrophic partners is still very limited. We present here new genomes of Helarchaeota and the co-occurring sulfate-reducing bacteria (SRB) recovered from organic-rich sediments off Costa Rica Margin. Phylogenetic analyses revealed three new metagenome-assembled genomes (MAGs) affiliating with Helarchaeota, each of which has three variants of the methyl-CoM reductase-like (MCR-like) complex that may enable them to oxidize short-chain alkanes anaerobically. These Helarchaeota have no multi-heme cytochromes but have Group 3b and Group 3c [NiFe] hydrogenases, and formate dehydrogenase, and therefore have the capacity to transfer the reducing equivalents (in the forms of hydrogen and formate) generated from alkane oxidation to external partners. We also recovered five MAGs of SRB affiliated with the class of Desulfobacteria, two of which showed relative abundances (represented by genome coverages) positively correlated with those of the three Helarchaeota. Genome analysis suggested that these SRB bacteria have the capacity of H2 and formate utilization and could facilitate electron transfers from other organisms by means of these reduced substances. Their co-occurrence and metabolic features suggest that Helarchaeota may metabolize synergistically with some SRB, and together exert an important influence on the carbon cycle by mitigating the hydrocarbon emission from sediments to the overlying ocean.

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Quantum Physics Literacy Aimed at K12 and the General Public

Universe ◽

10.3390/universe7040086 ◽

2021 ◽

Vol 7 (4) ◽

pp. 86

Author(s):

Caterina Foti ◽

Daria Anttila ◽

Sabrina Maniscalco ◽

Maria Luisa Chiofalo

Keyword(s):

Cultural Change ◽

General Public ◽

Quantum Physics ◽

Physics Teaching ◽

Physics Students ◽

Formidable Challenge ◽

Challenges And Opportunities ◽

Quantum Phenomena ◽

Smart Community ◽

Quantum Science

Educating K12 students and general public in quantum physics represents an evitable must no longer since quantum technologies are going to revolutionize our lives. Quantum literacy is a formidable challenge and an extraordinary opportunity for a massive cultural uplift, where citizens learn how to engender creativity and practice a new way of thinking, essential for smart community building. Scientific thinking hinges on analyzing facts and creating understanding, and it is then formulated with the dense mathematical language for later fact checking. Within classical physics, learners’ intuition may in principle be educated via classroom demonstrations of everyday-life phenomena. Their understanding can even be framed with the mathematics suited to their instruction degree. For quantum physics, on the contrary, we have no experience of quantum phenomena and the required mathematics is beyond non-expert reach. Therefore, educating intuition needs imagination. Without rooting to experiments and some degree of formal framing, educators face the risk to provide only evanescent tales, often misled, while resorting to familiar analogies. Here, we report on the realization of QPlayLearn, an online platform conceived to explicitly address challenges and opportunities of massive quantum literacy. QPlayLearn’s mission is to provide multilevel education on quantum science and technologies to anyone, regardless of age and background. To this aim, innovative interactive tools enhance the learning process effectiveness, fun, and accessibility, while remaining grounded on scientific correctness. Examples are games for basic quantum physics teaching, on-purpose designed animations, and easy-to-understand explanations on terminology and concepts by global experts. As a strategy for massive cultural change, QPlayLearn offers diversified content for different target groups, from primary school all the way to university physics students. It is addressed also to companies wishing to understand the potential of the emergent quantum industry, journalists, and policymakers needing to seize what quantum technologies are about, as well as all quantum science enthusiasts.

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Electron transfers in graphitized HZSM-5 zeolite

Physical Chemistry Chemical Physics ◽

10.1039/d0cp06148d ◽

2020 ◽

Author(s):

Alain Moissette ◽

Isabelle Gener-Batonneau ◽

Matthieu Hureau ◽

Ludovic Pinard ◽

Hervé Vezin ◽

...

Keyword(s):

Guest Molecule ◽

Zeolite P ◽

Electron Transfers

In the present work, we report the electron transfers occurring after ionization of the guest molecule of t-stilbene incorporated in graphitized HZSM-5 zeolite and we compare these results with the...

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