Man

Sebastián Esteban Miranda Rojas

Profesor Asistente

UNIVERSIDAD NACIONAL ANDRES BELLO

Santiago, Chile

Líneas de Investigación


Biofísica; Fisicoquí­mica Molecular; Catálisis; Quimica Teórica y Computacional; Mecanismos de Reacción

Educación

  •  PhD in Chemistry, UNIVERSIDAD DE CHILE. Chile, 2012
  •  Pharmaceutical Chemist, UNIVERSIDAD DE CHILE. Chile, 2009

Experiencia Académica

  •   Profesor Asistente Full Time

    UNIVERSIDAD ANDRES BELLO

    Ciencias Exactas

    Santiago, Chile

    2014 - At present

Experiencia Profesional

  •   PROFESOR ASISTENTE Full Time

    UNIVERSIDAD ANDRES BELLO

    SANTIAGO, Chile

    2014 - At present

Formación de Capital Humano


Dirección tesis de pregrado (en desarrollo) titulada:
"Cálculos híbridos MC/MM del mecanismo de regulación de la actividad de la enzima MLL3"


Difusión y Transferencia


No existen actividades a la fecha.


Premios y Distinciones

  •   Sebastin Esteban Miranda Rojas

    FONDECYT

    Chile, 2007

    Beca CONICYT de Apoyo para la Realización de Tesis Doctoral


 

Article (37)

Improving Lurasidone Hydrochloride's Solubility and Stability by Higher-Order Complex Formation with Hydroxypropyl-beta-cyclodextrin

Caro, Nelson; Casanova, Jorge Enrique Gonzalez

Article ISI
PHARMACEUTICS  (2023)

Is there a Covalent Au(I)-Au(I) Bond in the trans-(AuX)<sub>2</sub> (X = F, Cl, Br, I) Structure? A Post-Hartree-Fock and Density Functional Theory Study

Lara, Dina; Miranda-Rojas, Sebastiaan

Article ISI SCOPUS
INORGANIC CHEMISTRY  (2023)

Mechanistic insights into the adsorption of endocrine disruptors onto polystyrene microplastics in water

Ortega, Daniela E.

Article ISI
ENVIRONMENTAL POLLUTION  (2023)

The interaction mechanism of polystyrene microplastics with pharmaceuticals and personal care products

Ortega, Daniela E.; Alarcon-Palacio, Victoria B.

Article ISI
SCIENCE OF THE TOTAL ENVIRONMENT  (2023)

Unveiling the tartrazine binding mode with ds-DNA by UV-visible spectroscopy, electrochemical, and QM/MM methods

Arsenault-Escobar, S.; Fuentes-Galvez, J. F.

Article ISI
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY  (2023)

Biochemical characterization of Peumus boldus fruits: Insights of its antioxidant properties through a theoretical approach

Otero, Carolina; Atala, Cristian; Moreno, Adrian

Article ISI
FOOD CHEMISTRY  (2022)

Closed-shell d<SUP>10</SUP>-d<SUP>10</SUP> in [AuCl(CNR)]<sub><i>n</i></sub> and [AuCl(CO)]<sub><i>n</i></sub> (<i>n</i>=1, 2; R = -H, -CH<sub>3</sub>, -Cy) complexes: quantum chemistry study of their electronic and optical properties

Mendizabal, Fernando

Article ISI
RSC ADVANCES  (2022)

Time-dependent density functional theory studies of the optical and electronic properties of the [M<sub>25</sub>(MPA)<sub>18</sub>]<SUP>-</SUP> (M = Au, Ag, MPA = SCH<sub>2</sub>CH<sub>2</sub>COOH) clusters

Orellana, Carlos; Mendizabal, Fernando

Article ISI
PHYSICAL CHEMISTRY CHEMICAL PHYSICS  (2022)

Unraveling the Role of the Tyrosine Tetrad from the Binding Site of the Epigenetic Writer MLL3 in the Catalytic Mechanism and Methylation Multiplicity

Blanco-Esperguez, Kevin; Kästner, Johannes

Article ISI SCOPUS
INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES  (2022)

Exploration of the Activation Mechanism of the Epigenetic Regulator MLL3: A QM/MM Study



Article ISI SCOPUS
BIOMOLECULES  (2021)

First-principles study of hybrid nanostructures formed by deposited phthalocyanine/porphyrin metal complexes on phosphorene



Article ISI
JOURNAL OF MOLECULAR LIQUIDS  (2021)

Electronic and optical properties of [Au(CH<sub>3</sub>CSS)]<sub>4</sub>cluster. A quantum chemistry study

Mendizabal, Fernando

Article ISI
RSC ADVANCES  (2020)

Exploration of the Interaction Strength at the Interface of Anionic Chalcogen Anchors and Gold (111)-Based Nanomaterials

Rojas, Susana

Article ISI SCOPUS
NANOMATERIALS  (2020)

Quantum chemistry simulation of the electronic properties in [Au(NH3)(2)]NO3 and [Au(NCH)(2)][AuCl4] extended unsupported complexes



Article ISI SCOPUS
MOLECULAR SIMULATION  (2020)

Theoretical exploration of the forces governing the interaction between gold-phthalocyanine and gold surface clusters



Article ISI SCOPUS
RSC ADVANCES  (2020)

Catalytic activity of iron phthalocyanine for the oxidation of thiocyanate and L-cysteine anchored on Au(111) clusters

Castro-Latorre, Pablo; Barrientos, Lorena; Mendizabal, Fernando

Article ISI SCOPUS
MOLECULAR SIMULATION  (2019)

Experimental and theoretical insights into the electrooxidation pathway of azo-colorants on glassy carbon electrode

Squella, JA

Article ISI SCOPUS
ELECTROCHIMICA ACTA  (2018)

Unraveling the Nature of the Catalytic Power of Fluoroacetate Dehalogenase

Fernandez I.; Kastner, J; Mendizabal, F

Article ISI SCOPUS
CHEMCATCHEM  (2018)

Adsorption/desorption process of formaldehyde onto iron doped graphene: a theoretical exploration from density functional theory calculations

Cortés-Arriagada, Diego; Villegas-Escobar, Nery; Miranda-Rojas, Sebastian

Article ISI SCOPUS
PHYSICAL CHEMISTRY CHEMICAL PHYSICS  (2017)

Oxidized and Si-doped graphene: emerging adsorbents for removal of dioxane

Cortés-Arriagada, Diego; Miranda-Rojas, Sebastian

Article ISI SCOPUS
PHYSICAL CHEMISTRY CHEMICAL PHYSICS  (2017)

Palmitic acid and hexadecylamine molecules assdsorbed on titania surface in hybrid composites. Effect of surfactants using density functional theory

Mendiz?bal, Fernando; Gonz?lez, Guillermo; Miranda-Rojas, Sebasti?n

Article ISI SCOPUS
COMPUTATIONAL AND THEORETICAL CHEMISTRY  (2017)

The Influence of the Metal Cations and Microhydration on the Reaction Trajectory of the N3 <-> O2 Thymine Proton Transfer: Quantum Mechanical Study

Šebesta F.; Brela M.Z.; Michalak A.

Article ISI SCOPUS
JOURNAL OF COMPUTATIONAL CHEMISTRY  (2017)

Catalytic aspects of metallophthalocyanines adsorbed on gold-electrode. Theoretical exploration of the binding nature role



Article ISI SCOPUS
PHYSICAL CHEMISTRY CHEMICAL PHYSICS  (2016)

Surface on Surface. Survey of the Monolayer Gold-Graphene Interaction from Au-12 and PAH via Relativistic DFT Calculations

Gomez, T; Mendizabal, F; Zagal, J.H.

Article ISI SCOPUS
JOURNAL OF PHYSICAL CHEMISTRY C  (2016)

Theoretical exploration of seleno and tellurophenols as promising alternatives to sulfur ligands for anchoring to gold (111) materials

Miranda-Rojas, S; Salazar-Molina, R; Kastner, J; Arratia-Perez, R; Mendizabal, F

Article ISI SCOPUS
RSC ADVANCES  (2016)

A comparative study between post-Hartree-Fock methods and density functional theory in closed-shell aurophilic attraction

Mendizabal, F; Miranda-Rojas, S; Barrientos-Poblete L.

Article ISI SCOPUS
COMPUTATIONAL AND THEORETICAL CHEMISTRY  (2015)

Mechanistic insights into the dehalogenation reaction of fluoroacetate/fluoroacetic acid

Miranda-Rojas, S; Toro-Labbe, A

Article ISI SCOPUS
Journal of Chemical Physics  (2015)

Theoretical study on interactions of fluorinated organomercurials with arene and gold fragments

Mendizabal, F; Miranda-Rojas, S; Barrientos, L

Article ISI SCOPUS
Physical Chemistry Chemical Physics  (2015)

Theoretical insights into the adsorption of neutral, radical and anionic thiophenols on gold(111)

Miranda-Rojas, S; Munoz-Castro, A; Arratia-Perez, R; Mendizabal, F

Article ISI SCOPUS
Physical Chemistry Chemical Physics  (2013)

Computational Studies of the Metal-Binding Site of the Wild-Type and the H46R Mutant of the Copper, Zinc Superoxide Dismutase

Mera-Adasme, R; Mendizabal, F; GONZALEZ, M; Miranda-Rojas, S; Olea Azar C.; Sundholm, D

Article ISI SCOPUS
Inorganic Chemistry  (2012)

Enhancement of the Catalytic Activity of Fe Phthalocyanine for the Reduction of O-2 Anchored to Au(111) via Conjugated Self-Assembled Mono layers of Aromatic Thiols As Compared to Cu Phthalocyanine

Ponce I.; Silva J.F.; Onate, R; Rezende M.C.; Páez M.A.; Zagal, J.H.; Pavez, J.; Mendizabal, F; Miranda-Rojas, S; Munoz-Castro, A; et al.

Article ISI SCOPUS
JOURNAL OF PHYSICAL CHEMISTRY C  (2012)

Influence of Protonation on Substrate and Inhibitor Interactions at the Active Site of Human Monoamine Oxidase-A

Zapata-Torres, G; Fierro, A.; Miranda-Rojas, S; Guajardo, C.; Saez-Briones, P; Salgado, J. C.; Celis-Barros, C

Article ISI SCOPUS
JOURNAL OF CHEMICAL INFORMATION AND MODELING  (2012)

A Computationally Efficient and Reliable Bond Order Measure

Mera-Adasme, R; Mendizabal, F; Olea Azar C.; Miranda-Rojas, S; Fuentealba P.

Article ISI SCOPUS
Journal of Physical Chemistry A  (2011)

Theoretical and Experimental Study of Bonding and Optical Properties of Self-Assembly Metallophthalocyanines Complexes on a Gold Surface. A Survey of the Substrate-Surface Interaction

Ponce I.; Onate, R; Miranda-Rojas, S; Munoz-Castro, A; Arratia-Perez, R; Mendizabal, F

Article ISI SCOPUS
Journal of Physical Chemistry C  (2011)

Spectroscopic characterization of the inclusion complexes of luteolin with native and derivatized beta-cyclodextrin

Jullian C.; Cifuentes, C; Alfaro, M; Miranda, S.; Barriga, G.; Olea Azar C.

Article ISI SCOPUS
Bioorganic and Medicinal Chemistry  (2010)

Studies of inclusion complexes of natural and modified cyclodextrin with (+)catechin by NMR and molecular modeling

Jullian C.; Miranda, S.; Zapata-Torres, G; Mendizabal, F; Olea Azar C.

Article ISI SCOPUS
BIOORGANIC & MEDICINAL CHEMISTRY  (2007)

Theoretical study of the interaction d(10)-d(8) between Pt(0) and M(I) on the [Pt(PH3)-MPH3](+) complexes (M = Cu, Ag, Au)

Mendizabal, F; Olea Azar C.; Miranda, S.

Article ISI SCOPUS
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY  (2007)

BookWhole (1)

Theoretical aspects of the reactivity of MN4 macrocyclics in electrochemical reactions



BookWhole SCOPUS
Electrochemistry of N4 Macrocyclic Metal Complexes: Volume 1: Energy, Second Edition  (2016)

Proyecto (15)

Quantum Chemical Exploration of the Mechanisms for the Writing and Erasing of Epigenetic Marks that lead to Cancer

FONDECYT (1181082)

Proyecto
2018-2022
Inv. Responsable

A computational approach to reveal the physicochemical forces that govern dual gold catalysis reaction mechanism

Universidad Andres Bello (DI-1323-16/R)

Proyecto
2016-2017
Inv. Responsable

Chemical Processes and catalysis



Proyecto Young researcher
 (2015)

Nucleo Milenio=> Procesos químicos y catálisis

Ministerio de Economía, Fomento y Turismo (120082)

Proyecto
2014-2016
Investigador(a)

Supramolecular Chemistry at interfaces: Light- Absorption process in energy conversion and electrocatalysis on gold electrode. A computational chemistry study

Mendizabal, Fernando

Proyecto Co-researcher
 (2014)

Supramolecular Chemistry at interfaces=> Light-Absorption process in energy conversion and electrocatalysis on gold electrode. A computational chemistry study

FONDECYT (1140503)

Proyecto
2014-2017
Coinvestigador(a)

CEDENNA: Centro para el desarrollo de la nanociencia y la nanotecnología

Dora Altbir

Proyecto Postdoctoral Grant
 (2012)

CEDENNA=> Centro para el desarrollo de la nanociencia y la nanotecnología

PIA (FB0807)

Proyecto
2012-2014
Postdoctorado

Nucleo Milenio=> Molecular engineering and supramolecular chemistry for catalysis, remediation and energy conversion

Ministerio de Economía, Fomento y Turismo (P07-006-P)

Proyecto
2012-2012
Postdoctorado

THEORETICAL INSIGHTS INTO THE ENZYMATIC REACTION MECHANISMS OF DEHYDRATASES AND DEHALOGENASES

Miranda-Rojas, Sebastian E; Toro-Labbe, Alejandro M.

Proyecto Postdoctoral Grant
 (2012)

THEORETICAL INSIGHTS INTO THE ENZYMATIC REACTION MECHANISMS OF DEHYDRATASES AND DEHALOGENASES

FONDECYT (3130383)

Proyecto
2012-2015
Inv. Responsable

Nucleo Milenio=> Molecular engineering and supramolecular chemistry for catalysis, remediation and energy conversion

Ministerio de Economía, Fomento y Turismo (P07-006-P)

Proyecto
2010-2011
Personal técnico y/o de apoyo

Molecular modelling studies on the effects of ligand-binding site conformations on functional selectivity in MAO-A and 5-HT2 receptors

FONDECYT (1090215)

Proyecto
2009-2012
Personal técnico y/o de apoyo

Electronic and Optical Properties in Inorganic Supramolecular Chemistry of Complex Systems Based in Heavy Metals. Quantum Chemistry Study

Mendizabal, Fernando

Proyecto Co-researcher
 (0)

Quantum Chemical Exploration of the Mechanisms for the Writing and Erasing of Epigenetic Marks that lead to Cancer



Proyecto
 (0)

Review (1)

Noncovalent interactions in inorganic supramolecular chemistry based in heavy metals. Quantum chemistry point of view



Review ISI SCOPUS
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY  (2019)

3
Alvaro Muñoz

Profesor Titular

Universidad San Sebastián

Santiago, Chile

8
Fernando Mendizabal

Full Professor

Chemistry

UNIVERSIDAD DE CHILE - FACULTAD DE CIENCIAS

Santiago, Chile

1
Juan Squella

Académico

Química Orgánica y Físico Química

UNIVERSIDAD DE CHILE, FACULTAD DE CIENCIAS QUÍMICAS Y FARMACÉUTICAS

Santiago, Chile

2
Gerald Zapata

Profesor Asociado

Química Inorgánica y Analítica

Universidad de Chile

Santiago, Chile

1
SOLEDAD BOLLO

PROFESOR TITULAR

QUIMICA FARMACOLÓGICA Y TOXICOLÓGICA

UNIVERSIDAD DE CHILE

SANTIAGO, Chile

5
claudio olea

Full Professor

Inorganica y Analitica

UNIVERSIDAD DE CHILE

Santiago, Chile

2
CAROLINA JULLIAN

Profesor Asociado

Quimica Organica y Fisicoquimica

UNIVERSIDAD DE CHILE

SANTIAGO, Chile

1
José Salgado

Associate Professor

Chemical Engineering, Biotechnology and Materials

UNIVERSIDAD DE CHILE

Santiago, Chile

7
Ramiro Arratia

DIRECTOR DOCTORADO

CIENCIAS QUIMICAS

UNIVERSIDAD ANDRES BELLO

Santiago, Chile

2
MARITZA PAEZ

Full professor

Química de los Materiales

UNIVERSIDAD DE SANTIAGO DE CHILE

Santiago, Chile

3
José Zagal

Distinguished Professor

Chemistry of Materials

UNIVERSIDAD DE SANTIAGO DE CHILE

Santiago, Chile

1
JORGE PAVEZ

Professor

Materials Chemistry

UNIVERSIDAD DE SANTIAGO DE CHILE

Santiago, Chile

1
patricio fuentealba

Profesor Titular

Física

U. DE CHILE, FAC. CIENCIAS, DPTO. FISICA

Santiago, Chile

4
Juan Silva

Academic

Química de los Materiales

UNIVERSIDAD DE SANTIAGO DE CHILE

Santiago, Chile

1
Mauricio Gonzalez

Profesor Titular

INTA

UNIVERSIDAD DE CHILE - INSTITUTO DE NUTRICION Y TECNOLOGIA DE ALIMENTOS

Santiago, Chile

1
Tatiana Gómez

Assistant Proffesor

Engineering

UNIVERSIDAD AUTÓNOMA DE CHILE

SANTIAGO, Chile

1
CRISTIAN ATALA

Profesor adjunto

Instituto de Biología

Pontificia Universidad Católica de Valparaíso

Curauma, Chile

3
Lorena Barrientos

Profesor Asistente

Pontificia Universidad Católica de Chile

Santiago, Chile

45
Sebastián Miranda

Profesor Asistente

Departamento de Ciencias Químicas

UNIVERSIDAD NACIONAL ANDRES BELLO

Santiago, Chile

4
Paulina Sierra

Profesora Asociada

Universidad Tecnológica Metropolitana

Santiago, Chile

1
Angelica Fierro

Associate

Chemistry

PONTIFICIA UNIVERSIDAD CATÓLICA DE CHILE

Santiago, Chile

1
Cristhian Berríos

Académico

Ciencias del Ambiente

UNIVERSIDAD DE SANTIAGO DE CHILE

Santiago, Chile

3
Alvaro Muñoz

Full time professor

Dirección de Investigación y Postgrado

Universidad Autónoma de Chile

Santiago, Chile

3
Germán Barriga

Asociado

Quimica

Universidad Metropolitana de Ciencias de la Educación

Ñuñoa, Chile

1
Desmond MacLeod-Carey

Associate Professor

Facultad de Ingeniería

Universidad Autónoma de Chile

Santiago, Chile

2
Ingrid Ponce

Assistant Professor

Departmento Ciencias del Ambiente

Univerisidad de Santiago de Chile

Santiago, Chile

2
Raul Mera

Profesor Asistente

UNIVERSIDAD DE SANTIAGO DE CHILE

Santiago, Chile

1
Maria Otero

Profesor Asociado

UNIVERSIDAD ANDRES BELLO

Santiago, Chile

5
Diego Cortés

Académico No Regular

Programa Institucional de Fomento a la Investigación, Desarrollo e Innovación

Universidad Tecnológica Metropolitana

Santiago, Chile

1
Alexander Gamboa

Profesor Asistente

Ciencias del Ambiente

Universidad de Santiago de Chile

Santiago, Chile

1
Javier Morales

Profesor Asociado

Departamento de Ciencias y Tecnología Farmacéuticas

Universidad de Chile

Santiago, Chile

4
Alejandro Toro

PROFESOR TITULAR

Química Física

PONTIFICIA UNIVERSIDAD CATOLICA DE CHILE

Santiago, Chile

1
Adrian Moreno

Assistant Professor

Escuela de Biociencias

Universidad Andres Bello

Santiago, Chile

3
Daniela Ortega

Profesora Asistente

Ciencias Químicas y Bíologicas

Universidad Bernardo O'Higgins

Santiago, Chile

1
Nery Villegas

Profesor Asistente

Universidad de Concepción

Universidad de Concepción

Concepción, Chile

1
Diego Verdugo

Asistente de Investigación y Estudiante Doctorado en Biotecnología Traslacional

Ciencias Agrarias y Forestales

Universidad Católica del Maule

Talca, Chile