Sessão de Poster

Sessão de Poster

Sessão de Poster

20:30 até 21:30 em 11/11/2021

Destinado a visualização dos vídeos dos participantes publicados no Online Poster Session (OPS).

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XXI Simpósio Brasileiro de Química Teórica utiliza o Galoá para simplificar a gestão e aumentar o impacto do evento.

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In silico investigation of Mg-MOF-74 as arsenic adsorbent in contaminated water.

Accurate determination of relative stability and sublimation temperatures of alpha-, beta- and gamma-glycine polymorphs

Interaction of imidazolium cations-based ionic liquids with mordenite. An ONIOM-DFT study

Electronic and structural study of [Fe(H2O)(OH3)] and O2 adsorption in (001) and (112) chalcopyrite surface

Difference of Kaolinite’s facets behavior towards ions studied by Molecular Dynamics

Does only size matter? Assessing the influence of functional groups on CO2 capture by Covalent Organic Frameworks 2D

Linear mapping between magnetic susceptibility and entanglement in conventional and exotic one-dimensional superfluids

Ab Initio Investigation of CO2 Reduction on Stepped Silver Surfaces

SiC monolayer as promising anode material for sodium-ion batteries

Passivação de Perovskitas de Iodeto de Metilamônio e Chumbo com moléculas orgânicas: o caso da molécula 4-terc-butil piridina (TBP)

Mecanismo de reação do 1-cloro-2,4-dinitrobenzeno com o radical hidroxila: um estudo de DFT

Long Range Parameter Optimization For The Description Of Potential Energy Surfaces Using Density Functional Theory

Polímero de Impressão Molecular para o Atenolol: Um Estudo Teórico.

DFT studies of an oxalate-bridged oxidovanadium(IV) binuclear complex with an anti-diabetic activity

DFT Study of the protonation of a vanadium-dependent haloperoxidase functional model

Structure-activity relationships (SARs) of novel tri-substituted thiazole derivatives with antimicrobial activity

Correlations between structure and bond dissociation energy of bipyramidal trigonal gallium(III) adducts

Revisiting the electronic structure of the first alkoxide containing titanium and iron

The Overlooked Role of Pauli Repulsion in the Gauche Effect

Species Favorability and Methodology Approximations for the Zn:D2EHPA System

DFT study of rifampicin and its interaction with tromethamine in the formation of an amorphous material

Theoretical analysis of curcumin metal-chelated derivatives as dyes for DSSC devices

DFT study of structure and electronic properties of dapsone and its interactions with oxalic acid in the formation of the amorphous material

Entalpias de formação para compostos de iodo obtidas exclusivamente através de métodos DFT

Non-Adiabatic Gas-Phase Formation of HPSi, the Isovalent Counterpart of HNC

Estudo das propriedades de nanoclusters binários do tipo PtnAu55-n

Estudo dos Efeitos de Conformação nas Propriedades de Nanoligas de Ouro e Cobre de 55 Átomos

AVALIAÇÃO DE FUNCIONAIS DFT NA PREDIÇÃO ESTRUTURAL DE COMPLEXOS DE Bi(III) COM LIGANTES DITIOCARBAMATOS

Avaliação de regressão multilinear empregando a reação direta para a previsão do pKa de ácidos e aminas

Modeling the Continuous Bright White Light Emissions by Energy Upconversion in Nanomaterials

The Effect of Positional Disorder on Charge Survival Probability in Organic Semiconductors: A KMC Analysis

A numerical-variational solution of the Schrödinger equation for H2+

How to use geometry to optimise the Hartree-Fock wave function

Selective vibrational scaling for density functional calculations

Cálculo do Tunelamento em Potenciais de Duplo Poço através dos Parâmetros da Barreira

Enthalpy of formation of sodium and lithium compounds with EnAt1 and EnAt2

How Julia Language can speed up electronic structure calculations? A Hartree-Fock benchmarking

PREDICTING FIRST HYPERPOLARIZABILITY OF RUTHENIUM COMPLEXES WITH POTENCIAL TECHNOLOGICAL APPLICATION

Low-energy positron scattering by tetrachloroethylene (C2Cl4) molecule

Rate processes on the verge of the thermodynamic and the kinetic limits

Structural Modeling of Glycans: Improve Conformations Sampling

Método de Runge-Kutta de 4ª ordem para a equação de Schrödinger estacionária com energia zero

TEORIA DA RESSONÂNCIA PARA A SUPERCONDUTIVIDADE METÁLICA

Avaliação de esquemas de otimização para o desenvolvimento de método composto em cálculos de entalpias de formação

Azlactone Dynamic Kinetic Resolution Catalyzed by Chiral Phosphoric Acids: Mechanism and Origin of the Enantioselectivity

Artificial photosynthesis: A theoretical approach about ruthenium catalysts.

DFT Study of the Sequential Growth of Pdn (n = 1−7) Clusters on (110D) Surface of γ-Alumina

Single-atom Formic Acid Dehydrogenation Catalysis

Unraveling the Complex Mechanism of an Asymmetric Catalysis: the Michael-Type Addition of Nitromethane to Enone Catalyzed by a Bifunctional Primary Amino-Thiourea

Reação de Friedel-Crafts: Estudo Teórico do Mecanismo de Alquilação de Benzeno com Cloreto de Alquila promovido por AlCl3

Mecanistic study of the ROCOP reaction of CHO and CO2 catalysed by a Mg(II)Mg(II) catalyst

INSIGHTS FROM DFT ANALYSIS INTO PALLADIUM-CATALYZED HECK COUPLING BETWEEN 3-BROMO-2-METHOXYLAWSONE AND 1H-1,2,3-TRIAZOLES DERIVATIVES

Caracterização computacional do mecanismo de acoplamento cruzado C−C via dupla ativação das ligações C−O de éteres catalisado por Ni

“Sandwich” ligand influence on β- and γ-agostic interactions in Pd(II)-α-diimine complexes active on the ethylene polymerization reaction.

Estudo Químico quântico do potencial antioxidante do carvacrol

MacMillan’s imidazolidinones as a solution for the asymmetric synthesis of aza-flavanones: a DFT study

Quantification of molecular orbitals based on projection operators: applications to basicity prediction of organic compounds

DFT studies on the mechanism of the Wang reaction for formation of 4-phenylquinazoline

Solvolysis of alkyl halides: the role of water as explicit solvent in SN1 and SN2 mechanism

SN1 vs SN2 on sp3 carbon: exploring structural and electronic effects of substrate by DFT

Analyzing the Trans Effect in Pt(II) Complexes from the Overlap Model Perspective

Reações Consecutivas de Dissociação de Hidrogênio da Etilamina no Meio Interestelar

Formação de fluoreto de hidrogênio (HF) e seu cátion a partir da fotólise de CF3CH2F: investigações cinéticas e termodinâmicas

Estudo Teórico da Formação de Glicolaldeído no Meio Interestelar

Oxidação da ciclopentanona: um estudo mecanístico

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Links

SBQT 2021 Galoá

Links

SBQT 2021 Galoá