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1.
J Comput Chem ; 45(24): 2091-2097, 2024 Sep 15.
Artigo em Inglês | MEDLINE | ID: mdl-38751144

RESUMO

In this article, we explore the construction of Hamiltonians with long-range interactions and their corrections using the short-range behavior of the wave function. A key aspect of our investigation is the examination of the one-particle potential, kept constant in our previous work, and the effects of its optimization on the adiabatic connection. Our methodology involves the use of a parameter-dependent potential dependent on a single parameter to facilitate practical computations. We analyze the energy errors and densities in a two-electron system (harmonium) under various conditions, employing different confinement potentials and interaction parameters. The study reveals that while the mean-field potential improves the expectation value of the physical Hamiltonian, it does not necessarily improve the energy of the system within the bounds of chemical accuracy. We also delve into the impact of density variations in adiabatic connections, challenging the common assumption that a mean field improves results. Our findings indicate that as long as energy errors remain within chemical accuracy, the mean field does not significantly outperform a bare potential. This observation is attributed to the effectiveness of corrections based on the short-range behavior of the wave function, a universal characteristic that diminishes the distinction between using a mean field or not.

2.
Biosystems ; 229: 104926, 2023 Jul.
Artigo em Inglês | MEDLINE | ID: mdl-37196892

RESUMO

This article continues the development of the idea that all human behavior and thinking are innate. A model of thinking and functioning of the brain has been constructed, which is capable of explaining both the accuracy of molecular processes and the innateness of behaviors. The focus of the model is the phase of the wave function of the particle, which is an additional (free) parameter. It should also be emphasized that the phase of the wave function of a particle is inextricably linked with the quantum action S in the Feynman's formulation of quantum mechanics (path integrals). A hypothesis is proposed: the set of particles that make up neurons and the brain is controlled by changing the phases from the outside (by a higher order system). Such a control system must be outside our world because our measurement methods do not allow us to determine the phase of an elementary particle. In a sense, it can be viewed as an extension of Bohm's ideas about the holographic brain and the holographic universe. Experiments are proposed that could confirm or disprove this model.


Assuntos
Encéfalo , Teoria Quântica , Humanos , Neurônios
3.
Proc Math Phys Eng Sci ; 475(2223): 20180898, 2019 Mar.
Artigo em Inglês | MEDLINE | ID: mdl-31007561

RESUMO

For delayed non-local reaction-diffusion equations arising from population biology, selection mechanisms of the speed sign for the bistable travelling wavefront have not been found. In this paper, based on the theory of asymptotic speeds of spread for monotone semiflows, we firstly provide an interval of values of wave speed and a novel general condition for determining the speed sign by applying the comparison principle and the globally asymptotic stability of the bistable travelling wave. Moreover, through constructing novel upper/lower solutions, we give explicit conditions for the speed sign to be positive or negative. The obtained results are efficiently applied to three classical forms of the kernel functions.

4.
ChemSusChem ; 9(23): 3361-3369, 2016 Dec 08.
Artigo em Inglês | MEDLINE | ID: mdl-27863132

RESUMO

The description of the foot of the wave analysis (FOWA) applied to the electrocatalytic oxidation of water to dioxygen is reported for cases where the rate determining step is first order and second order with regard to catalyst concentration, coinciding mechanistically with the so-called water nucleophilic attack (WNA) and the interaction of two M-O units (I2M, where M represents the metal center of the catalyst), respectively. The newly adapted equations are applied to a range of relevant molecular catalysts, both in homogeneous and heterogeneous phase, and the kinetic parameters are determined, including apparent rate constants and turnover frequencies. In this respect, the application of FOWA at different catalyst concentrations allows elucidation of the reaction mechanism that operates in each case. In addition, catalytic Tafel plots are used for assessing the performance of several molecular water oxidation catalysts (WOCs) as a function of overpotential under analogous conditions, and thus can be used for benchmarking purposes. This analysis was carried out earlier for oxide-based WOCs; however, this is the first report using molecular WOCs.


Assuntos
Catálise , Modelos Químicos , Água/química , Benchmarking , Cinética , Oxirredução
5.
Barbarói ; (46): 67-80, jan.-jul. 2016.
Artigo em Português | LILACS | ID: biblio-868756

RESUMO

Buscando levantar uma reflexão acerca da autocracia operando em sistemas grupais, foi realizada uma revisão teórica a fim de esclarecer o tema, integrada juntamente à analise do filme A Onda. A experiência autocrata retratada no filme entre professor e alunos, mostra-se compatível às teorias grupais psicanalíticas, que buscam explicar como certos tipos de grupo se formam, qual a característica de seus líderes, e quais as motivações inconscientes que delineiam o funcionamento deste grupo. O presente trabalho revisitou o governo Hitler, sendo este um dos principais modelos de autocracia totalitária da história, além de ter sido tomado como base para a constituição de grupo no filme. A teoria social-histórica e a psicanálise se integram neste trabalho em uma mesma perspectiva.


Seeking to raise a debate about autocracy in group operating systems, a literature review was performed to clarify the issue, along with integrated analysis of the film The Wave. The autocrat experience portrayed in the film between teacher and students seems compatible to psychoanalytic group theories that seek to explain how certain types of groups are formed, leader’s characteristic, and which unconscious motivations operated in this kind of group. This article revisited the Hitler government, for being one of the main models of totalitarian autocracy of history, and has been taken as the basis for the formation of the group in the film. The social-historical theory and psychoanalysis integrate this work in the same perspective.


Assuntos
Humanos , Psicanálise
6.
Barbarói ; (46): 67-80, jan.-jul. 2016.
Artigo em Português | Index Psicologia - Periódicos | ID: psi-70333

RESUMO

Buscando levantar uma reflexão acerca da autocracia operando em sistemas grupais, foi realizada uma revisão teórica a fim de esclarecer o tema, integrada juntamente à analise do filme A Onda. A experiência autocrata retratada no filme entre professor e alunos, mostra-se compatível às teorias grupais psicanalíticas, que buscam explicar como certos tipos de grupo se formam, qual a característica de seus líderes, e quais as motivações inconscientes que delineiam o funcionamento deste grupo. O presente trabalho revisitou o governo Hitler, sendo este um dos principais modelos de autocracia totalitária da história, além de ter sido tomado como base para a constituição de grupo no filme. A teoria social-histórica e a psicanálise se integram neste trabalho em uma mesma perspectiva.(AU)


Seeking to raise a debate about autocracy in group operating systems, a literature review was performed to clarify the issue, along with integrated analysis of the film The Wave. The autocrat experience portrayed in the film between teacher and students seems compatible to psychoanalytic group theories that seek to explain how certain types of groups are formed, leader’s characteristic, and which unconscious motivations operated in this kind of group. This article revisited the Hitler government, for being one of the main models of totalitarian autocracy of history, and has been taken as the basis for the formation of the group in the film. The social-historical theory and psychoanalysis integrate this work in the same perspective.(AU)


Assuntos
Humanos , Psicanálise
7.
Prog Biophys Mol Biol ; 119(2): 137-61, 2015 Nov.
Artigo em Inglês | MEDLINE | ID: mdl-26160644

RESUMO

Non-trivial quantum effects in biological systems are analyzed. Some unresolved issues and paradoxes related to quantum effects (Levinthal's paradox, the paradox of speed, and mechanisms of evolution) are addressed. It is concluded that the existence of non-trivial quantum effects is necessary for the functioning of living systems. In particular, it is demonstrated that classical mechanics cannot explain the stable work of the cell and any over-cell structures. The need for quantum effects is generated also by combinatorial problems of evolution. Their solution requires a priori information about the states of the evolving system, but within the framework of the classical theory it is not possible to explain mechanisms of its storage consistently. We also present essentials of so called quantum-like paradigm: sufficiently complex bio-systems process information by violating the laws of classical probability and information theory. Therefore the mathematical apparatus of quantum theory may have fruitful applications to describe behavior of bio-systems: from cells to brains, ecosystems and social systems. In quantum-like information biology it is not presumed that quantum information bio-processing is resulted from quantum physical processes in living organisms. Special experiments to test the role of quantum mechanics in living systems are suggested. This requires a detailed study of living systems on the level of individual atoms and molecules. Such monitoring of living systems in vivo can allow the identification of the real potentials of interaction between biologically important molecules.


Assuntos
Encéfalo/fisiologia , Teoria Quântica , Biologia de Sistemas , Algoritmos , Animais , Evolução Biológica , Aves , Simulação por Computador , Humanos , Teoria da Informação , Campos Magnéticos , Modelos Biológicos , Modelos Estatísticos , Mutação , Neurônios/metabolismo , Fotossíntese , Probabilidade , Dobramento de Proteína , Estrutura Terciária de Proteína , Termodinâmica
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