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Further Understanding Of The Ru Centered [2+2] Cycloreversion/Cycloaddition Involved Into The Interconversion Of Ruthenacyclobutane Using The Grubbs Catalysts From A Reaction Force Analysis
|
2019 |
3 |
artículo de investigación |
Journal Of Molecular Modeling
|
WoS Scopus |
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Insights Into The Halochromism Of A Bithiophene π* Probe
|
2019 |
3 |
artículo de investigación |
Spectrochimica Acta Part A Molecular And Biomolecular Spectroscopy
|
WoS Scopus |
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Catalytic Activity Of Iron Phthalocyanine For The Oxidation Of Thiocyanate And L Cysteine Anchored On Au(111) Clusters
|
2019 |
3 |
artículo de investigación |
Molecular Simulation
|
WoS Scopus |
|
A Comparison Of Computational Methodologies For The Structural Modelling Of Biologically Relevant Zinc Complexes
|
2019 |
1 |
artículo de investigación |
Journal Of Molecular Modeling
|
WoS Scopus |
|
A Benchmark For The Size Of The Qm System Required For Accurate Hybrid Qm/Mm Calculations On The Metal Site Of The Protein Copper, Zinc Superoxide Dismutase
|
2019 |
5 |
artículo de investigación |
Journal Of Molecular Modeling
|
WoS Scopus |
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Noncovalent Interactions In Inorganic Supramolecular Chemistry Based In Heavy Metals. Quantum Chemistry Point Of View
|
2019 |
25 |
revisión |
International Journal Of Quantum Chemistry
|
WoS Scopus |
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Quantum Chemical Studies Of Porphyrin And Expanded Porphyrin Based Systems And Their Potential Applications In Nanoscience. <I>Latin America Research Review</I>
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2019 |
8 |
revisión |
International Journal Of Quantum Chemistry
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WoS Scopus |
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Rotational Rate Coefficients Of Sn+((1)sigma) By Collision With He
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2018 |
5 |
artículo de investigación |
Monthly Notices Of The Royal Astronomical Society
|
WoS Scopus |
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On The Mechanism Of The Reactivity Of 1,3 Dialkylimidazolium Salts Under Basic To Acidic Conditions: A Combined Kinetic And Computational Study
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2018 |
11 |
artículo de investigación |
Angewandte Chemie International Edition
|
WoS Scopus |
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A Computationally Derived Model For The Solvatochromism Of P Phenolates With High Predictive Power
|
2018 |
4 |
artículo de investigación |
Physical Chemistry Chemical Physics
|
WoS Scopus |
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Unraveling The Nature Of The Catalytic Power Of Fluoroacetate Dehalogenase
|
2018 |
12 |
artículo de investigación |
Chem Cat Chem
|
WoS Scopus |
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Tailoring Electroactive Surfaces By Non Template Molecular Assembly. Towards Electrooxidation Of L Cysteine
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2017 |
2 |
artículo de investigación |
Electrochimica Acta
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WoS Scopus |
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Electronic And Optical Properties Of Metalloporphyrins Of Zinc On Ti O2 Cluster In Dye Sensitized Solar Cells (Dssc). A Quantum Chemistry Study
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2017 |
23 |
artículo de investigación |
Rsc Advances
|
WoS Scopus |
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Insights On The Reactivity Of Terminal Phosphanido Metal Complexes Toward Activated Alkynes From Theoretical Computations
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2017 |
2 |
artículo de investigación |
Inorganic Chemistry
|
WoS Scopus |
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Palmitic Acid And Hexadecylamine Molecules Assdsorbed On Titania Surface In Hybrid Composites. Effect Of Surfactants Using Density Functional Theory
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2017 |
0 |
artículo de investigación |
Computational And Theoretical Chemistry
|
WoS Scopus |
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Nuclear Magnetic Shieldings Of Stacked Aromatic And Antiaromatic Molecules
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2017 |
7 |
artículo de investigación |
Journal Of Chemical Theory And Computation
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WoS Scopus |
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Electronic Structure And Optical Properties Calculation Of Zn Porphyrin With N Annulated Perylene Adsorbed On Ti O2 Model For Dye Sensitized Solar Cell Applications: A Dft/Td Dft Study
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2017 |
13 |
artículo de investigación |
Computational Materials Science
|
WoS Scopus |
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Catalytic Aspects Of Metallophthalocyanines Adsorbed On Gold Electrode. Theoretical Exploration Of The Binding Nature Role
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2016 |
7 |
artículo de investigación |
Physical Chemistry Chemical Physics
|
WoS Scopus |
|
Destabilization Of The Metal Site As A Hub For The Pathogenic Mechanism Of Five Als Linked Mutants Of Copper, Zinc Superoxide Dismutase
|
2016 |
4 |
artículo de investigación |
Metallomics
|
WoS Scopus |
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Calculations Of The Light Absorption Spectra Of Porphyrinoid Chromophores For Dye Sensitized Solar Cells
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2016 |
7 |
artículo de investigación |
Physical Chemistry Chemical Physics
|
WoS Scopus |
|
Surface On Surface. Survey Of The Monolayer Gold Graphene Interaction From Au 12 And Pah Via Relativistic Dft Calculations
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2016 |
6 |
artículo de investigación |
Journal Of Physical Chemistry C
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WoS Scopus |
|
Glutamyl Glutamate A Tailor Made Chelating Ligand For The [Be4 O](6+) Core In Basic Beryllium Complexes And Implications On Investigations On The Origins Of Chronic Beryllium Disease
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2016 |
7 |
artículo de investigación |
Zeitschrift Fur Naturforschung Section B A Journal Of Chemical Sciences
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WoS Scopus |
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Theoretical Exploration Of Seleno And Tellurophenols As Promising Alternatives To Sulfur Ligands For Anchoring To Gold (111) Materials
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2016 |
7 |
artículo de investigación |
Rsc Advances
|
WoS Scopus |
|
Improvement Of Photovoltaic Performance By Substituent Effect Of Donor And Acceptor Structure Of Tpa Based Dye Sensitized Solar Cells
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2016 |
8 |
artículo de investigación |
Journal Of Molecular Modeling
|
WoS Scopus |
|
Substituents Role In Zinc Phthalocyanine Derivatives Used As Dye Sensitized Solar Cells. A Theoretical Study Using Density Functional Theory
|
2015 |
14 |
artículo de investigación |
Chemical Physics Letters
|
WoS Scopus |
|
Theoretical Study On Interactions Of Fluorinated Organomercurials With Arene And Gold Fragments
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2015 |
4 |
artículo de investigación |
Physical Chemistry Chemical Physics
|
WoS Scopus |
|
Interaction Of Ld14 And Ti O2 In Dye Sensitized Solar Cells (Dssc): A Density Functional Theory Study
|
2015 |
15 |
artículo de investigación |
Computational And Theoretical Chemistry
|
WoS Scopus |
|
Interaction Of Yd2 And Ti O2 In Dye Sensitized Solar Cells (Dss Cs): A Density Functional Theory Study
|
2015 |
13 |
artículo de investigación |
Journal Of Molecular Modeling
|
WoS Scopus |
|
A Comparative Study Between Post Hartree Fock Methods And Density Functional Theory In Closed Shell Aurophilic Attraction
|
2015 |
14 |
artículo de investigación |
Computational And Theoretical Chemistry
|
WoS Scopus |
|
Theoretical Study Of Complexes Of The Type [Pt 3(m L)(3)(L ')(3)] X (L=Co,So2,Cnh; L '=Ph3,Cnh; X=Tl+, Hg 0, Mph3+ (M = Cu, Au, Ag))
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2013 |
2 |
artículo de investigación |
Journal Of The Chilean Chemical Society
|
WoS SciELO Scopus |
|
Theoretical Insights Into The Adsorption Of Neutral, Radical And Anionic Thiophenols On Gold(111)
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2013 |
22 |
artículo de investigación |
Physical Chemistry Chemical Physics
|
WoS Scopus |
|
Theoretical Study On Electronic Spectra And Interaction In [Au 3] L [Au 3] (L = C6 F6,Ag+) Complexes
|
2013 |
6 |
artículo de investigación |
Journal Of Molecular Modeling
|
WoS Scopus |
|
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
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2012 |
55 |
artículo de investigación |
Journal Of Physical Chemistry C
|
WoS Scopus |
|
Electrochemical, Esr And Theoretical Insights Into The Free Radical Generation By 1,1 ' Hydrocarbylenebisindazoles And Its Evaluation As Potential Bio Active Compounds
|
2012 |
18 |
artículo de investigación |
International #Journal Of Electrochemical Science
|
WoS Scopus |
|
Computational Studies Of The Metal Binding Site Of The Wild Type And The H46 R Mutant Of The Copper, Zinc Superoxide Dismutase
|
2012 |
10 |
artículo de investigación |
Inorganic Chemistry
|
WoS Scopus |
|
Theoretical Study Of The Local Reactivity Of Electrophiles Of The Type Mpr (3) (+) (M = Cu, Ag, Au ;R = H, Me, Ph)
|
2012 |
11 |
artículo de investigación |
Journal Of Molecular Modeling
|
WoS Scopus |
|
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
|
2011 |
14 |
artículo de investigación |
Journal Of Physical Chemistry C
|
WoS Scopus |
|
Theoretical Study Of The Protonation Of [Pt 3(mu L)(3)(L ')(3)] (L = Co, So2, Cnh; L ' = Ph3, Cnh)
|
2011 |
10 |
artículo de investigación |
Chemical Physics Letters
|
WoS Scopus |
|
Basicity Of Bisperhalophenyl Aurates Toward Closed Shell Metal Ions: Metallophilicity And Additional Interactions
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2011 |
7 |
artículo de investigación |
Theoretical Chemistry Accounts
|
WoS Scopus |
|
Theoretical Study Of The Interaction Between Pt(0) And Mph3 (+) Fragments In Complexes Of The [Pt 3 (Mu Co)(3)(Ph3)(3)] Mph3 (+) (M = Cu+, Au+, Ag+) Type
|
2011 |
5 |
artículo de investigación |
Theoretical Chemistry Accounts
|
WoS Scopus |
|
A Computationally Efficient And Reliable Bond Order Measure
|
2011 |
8 |
artículo de investigación |
Journal Of Physical Chemistry A
|
WoS Scopus |
|
Theoretical Study Of The Closed Shell D(10) D(10) Au(i) Cu(i) Attraction In Complexes In Extended Unsupported Chains
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2011 |
12 |
artículo de investigación |
Computational And Theoretical Chemistry
|
WoS Scopus |
|
Theoretical Study Of The S² P Interaction Between Tl(i) And Olefinic Systems On Hypothetical [Tl(c2 H4)2]+ And [Tl(c2 H2)n]+ (N = 2,3) Complexes
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2010 |
1 |
artículo de investigación |
Journal Of The Chilean Chemical Society
|
WoS SciELO Scopus |
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Esr, Electrochemical, Molecular Modeling And Biological Evaluation Of 4 Substituted And 1,4 Disubstituted 7 Nitroquinoxalin 2 Ones As Potential Anti Trypanosoma Cruzi Agents
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2011 |
21 |
artículo de investigación |
Spectrochimica Acta Part A Molecular And Biomolecular Spectroscopy
|
WoS Scopus |
|
Nmr As A Tool For Simultaneous Study Of Diastereoisomeric Inclusion Complexes Formed By Racemic Mixture Of 4' Hydroxyflavanone And Heptakis (2,6 O Dimethyl) Beta Cyclodextrin
|
2010 |
3 |
artículo de investigación |
Journal Of Inclusion Phenomena
|
WoS |
|
Theoretical Epr Study Of Nitroindazoles: 3 Alkoxy, 3 Hydroxy And 3 Oxo Derivatives
|
2010 |
2 |
artículo de investigación |
Journal Of The Brazilian Chemical Society
|
WoS Scopus |
|
Theoretical Study Of The Interaction Between Au(i) And I On The [Au I2]( ) I 2 Complexes
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2010 |
1 |
artículo de investigación |
Journal Of Molecular Structure: Theochem
|
WoS Scopus |
|
Theoretical Study Of {Au 3(ch3 N=Coch3)(3)}(N)center Dot{2,4,7 Trinitro 9 Fluorenone} (N=1,2) Complexes
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2010 |
6 |
artículo de investigación |
International Journal Of Quantum Chemistry
|
WoS Scopus |
|
Theoretical Study Of The D(10) S(2) Interaction Between Au(i) And Tl(i) In The [Au Cl(ph3)(2)]Tl+ Hypothetical Complex
|
2009 |
3 |
artículo de investigación |
Chemical Physics Letters
|
WoS Scopus |
|
Theoretical Study Of Electronic Spectra Of [Pt 3(mu Co)(3)(Co)(3)](N)( 2) (N=3 5) Complexes
|
2009 |
4 |
artículo de investigación |
International Journal Of Quantum Chemistry
|
WoS Scopus |
|
Complexation Of Morin With Three Kinds Of Cyclodextrin A Thermodynamic And Reactivity Study
|
2008 |
71 |
artículo de investigación |
Spectrochimica Acta Part A Molecular And Biomolecular Spectroscopy
|
WoS Scopus |
|
Theoretical Study Of [Hg3(o C6 F4)3]N · {Benzene} (N = 1, 2) Complexes
|
2008 |
12 |
artículo de investigación |
Chemical Physics Letters
|
WoS Scopus |
|
Theoretical Study Of The Electronic Spectra Of Bi And Tri Heteronuclear Platinum Complexes
|
2008 |
5 |
artículo de investigación |
International Journal Of Quantum Chemistry
|
WoS Scopus |
|
Theoretical Study Of The Aggregation Of D10 S2 Au(i) Tl(i) Complexes In Extended Unsupported Chains
|
2008 |
11 |
artículo de investigación |
Journal Of Molecular Structure: Theochem
|
WoS Scopus |
|
An Allosteric Pathway In Copper, Zinc Superoxide Dismutase Unravels The Molecular Mechanism Of The G93 A Amyotrophic Lateral Sclerosis Linked Mutation
|
2019 |
26 |
artículo de investigación |
Journal Of Physical Chemistry Letters
|
WoS Scopus |
|
Insights Into The Role Of D A π A Type Pro Aromatic Organic Dyes With Thieno[3,4 B]Pyrazine As A Acceptor Group Into Dye Sensitized Solar Cells. A Td Dft/Periodic Dft Study
|
2020 |
5 |
artículo de investigación |
International Journal Of Quantum Chemistry
|
WoS Scopus |
|
A Consistent Model For The Key Complex In Chronic Beryllium Disease
|
2020 |
8 |
artículo de investigación |
Zeitschrift Fur Naturforschung Section B A Journal Of Chemical Sciences
|
WoS Scopus |
|
Quantum Chemistry Simulation Of The Electronic Properties In [Au(nh<Sub>3</Sub>)<Sub>2</Sub>]No<Sub>3</Sub> And [Au(nch)<Sub>2</Sub>][Au Cl<Sub>4</Sub>] Extended Unsupported Complexes
|
2020 |
6 |
artículo de investigación |
Molecular Simulation
|
WoS Scopus |
|
On The Physical Chemical Nature Of Solvent Polarizability And Dipolarity
|
2020 |
9 |
artículo de investigación |
Spectrochimica Acta Part A Molecular And Biomolecular Spectroscopy
|
WoS Scopus |
|
Theoretical Exploration Of The Forces Governing The Interaction Between Gold Phthalocyanine And Gold Surface Clusters
|
2020 |
5 |
artículo de investigación |
Rsc Advances
|
WoS Scopus |
|
Theoretical Study Of Complexes Of The Type [Pt3(m L)3(l')3 J X (L=Co,So2,Cnh; L'=Ph3,Cnh; X=Tl+, Hg0, Mph3+ (M = Cu, Au, Ag))
|
2013 |
0 |
artículo de investigación |
Journal Of The Chilean Chemical Society
|
SciELO Scopus WoS |
|
Theoretical Study Of The S2 P Interaction Between Tl(i) And Olefinic Systems On Hypothetical [Tl(c2h4) 2]+ And [Tl(c2h2)n] + (N= 2,3) Complexes
|
2010 |
0 |
|
Journal Of The Chilean Chemical Society
|
Scopus WoS SciELO |
|
Nmr As A Tool For Simultaneous Study Of Diastereoisomeric Inclusion Complexes Formed By Racemic Mixture Of 4′ Hydroxyflavanone And Heptakis (2,6 O Dimethyl) β Cyclodextrin
|
2010 |
0 |
|
Journal Of Inclusion Phenomena And Macrocyclic Chemistry
|
Scopus WoS |
|
Exploration Of The Interaction Strength At The Interface Of Anionic Chalcogen Anchors And Gold (111) Based Nanomaterials
|
2020 |
1 |
artículo de investigación |
Nanomaterials
|
WoS Scopus |
|
On The Recognition Of Chloride, Bromide And Nitrate Anions By Anthracene Squaramide Conjugated Compounds: A Computational Perspective
|
2020 |
7 |
artículo de investigación |
New Journal Of Chemistry
|
WoS Scopus |
|
Electronic And Optical Properties Of [Au(ch<Sub>3</Sub>Css)]<Sub>4</Sub>Cluster. A Quantum Chemistry Study
|
2020 |
3 |
artículo de investigación |
Rsc Advances
|
WoS Scopus |
|
Exploration Of The Activation Mechanism Of The Epigenetic Regulator Mll3: A Qm/Mm Study
|
2021 |
2 |
artículo de investigación |
Biomolecules
|
WoS Scopus |
|
Hybrid Qm/Mm Simulations Confirm Zn(ii) Coordination Sphere That Includes Four Cysteines From The P2 X 4 R Head Domain
|
2021 |
1 |
artículo de investigación |
International Journal Of Molecular Sciences
|
WoS Scopus |
|
Designing Boron And Metal Complexes For Fluoride Recognition: A Computational Perspective
|
2021 |
0 |
artículo de investigación |
Physical Chemistry Chemical Physics
|
WoS Scopus |
|
Synthesis And Study Of The Trypanocidal Activity Of Catechol Containing 3 Arylcoumarins, Inclusion In β Cyclodextrin Complexes And Combination With Benznidazole
|
2022 |
1 |
artículo de investigación |
Arabian #Journal Of Chemistry
|
WoS Scopus |
|
Quantum Chemistry Study In Metallophilic Interactions On Complexes Based In Au(i) Pb(ii) And Au(i) Bi(iii)
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2022 |
0 |
artículo de investigación |
Molecular Simulation
|
WoS Scopus |
|
Role Of β Cd Macromolecule Anchored To α Fe<Sub>2</Sub>O<Sub>3</Sub>/Ti O<Sub>2</Sub> On The Selectivity And Partial Oxidation Of Guaiacol To Add Value Products
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2021 |
3 |
artículo de investigación |
Acs Sustainable Chemistry & Engineering
|
WoS Scopus |
|
Mapping The Solute Solvent Interactions For The Interpretation Of The Three Types Of Solvatochromism Exhibited By Phenolate Based Dyes
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2022 |
5 |
artículo de investigación |
Journal Of Molecular Liquids
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WoS Scopus |
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Closed Shell D<Sup>10</Sup> D<Sup>10</Sup> In [Au Cl(cnr)]<Sub><I>N</I></Sub> And [Au Cl(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
|
2022 |
0 |
artículo de investigación |
Rsc Advances
|
WoS Scopus |
|
A Mechanistic Dft Study Of <I>Z</I> Selective Ring Opening Metathesis Polymerization By Map Catalysts
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2022 |
0 |
artículo de investigación |
Molecular Catalysis
|
WoS Scopus |
|
Time Dependent Density Functional Theory Studies Of The Optical And Electronic Properties Of The [M 25(mpa)(18)]( ) (M = Au, Ag, Mpa = Sch2 Ch2 Cooh) Clusters
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2022 |
0 |
artículo de investigación |
Physical Chemistry Chemical Physics
|
WoS Scopus |
|
Unraveling The Role Of The Tyrosine Tetrad From The Binding Site Of The Epigenetic Writer Mll3 In The Catalytic Mechanism And Methylation Multiplicity
|
2022 |
1 |
artículo de investigación |
International Journal Of Molecular Sciences
|
WoS Scopus |
|
Glyphosate Mimics 17 Beta Estradiol Effects Promoting Estrogen Receptor Alpha Activity In Breast Cancer Cells
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2023 |
1 |
artículo de investigación |
Chemosphere
|
WoS Scopus |
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Is There A Covalent Au(i) Au(i) Bond In The Trans (Au X)<Sub>2</Sub> (X = F, Cl, Br, I) Structure? A Post Hartree Fock And Density Functional Theory Study
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2023 |
0 |
artículo de investigación |
Inorganic Chemistry
|
WoS Scopus |
|
Closed Shell D10 D10 Mechanochromic [Au Ph(cn Ph)]N Complex: Quantum Chemistry Electronic And Optical Properties
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2024 |
0 |
artículo de investigación |
Rsc Advances
|
WoS Scopus |
|
Theoretical Study Of Au S Interaction In Clusters Models Of A α Cyclodextrin Complex
|
2023 |
0 |
|
Journal Of The Chilean Chemical Society
|
Scopus WoS SciELO |
|
Theoretical Study Of Au S Interaction In Clusters Models Of A α Cyclodextrin Complex
|
2023 |
0 |
artículo de investigación |
Journal Of The Chilean Chemical Society
|
WoS SciELO Scopus |
