Lista de obras - Wei Guan - Dominio Público Uruguay

A DFT study on proton transfers in hydrolysis reactions of phosphate dianion and sulfate monoanion

artículo científico publicado en 2014

A Well-Established POM-based Single-Crystal Proton-Conducting Model Incorporating Multiple Weak Interactions

artículo científico publicado en 2018

A theoretical mechanistic study of IrIII/CuI-metallaphotoredox catalyzed asymmetric radical decarboxylative cyanation

scientific article published on 29 October 2020

A theoretical study on the efficient reversible redox-based switching of the second-order polarizabilities of two-dimensional nonlinear optical-active donor-acceptor phenanthroline-hexamolybdate

artículo científico publicado en 2010

An aniline dication-like transition state in the Bamberger rearrangement

artículo científico publicado en 2013

Anion-specific aggregation induced phosphorescence emission (AIPE) in an ionic iridium complex in aqueous media

artículo científico publicado en 2015

Configuration effect in polyoxometalate-based dyes on the performance of DSSCs: an insight from a theoretical perspective

scientific article published on 07 July 2020

Cooperative Catalysis of Combined Systems of Transition-Metal Complexes with Lewis Acids: Theoretical Understanding.

artículo científico publicado en 2016

Creating Well-Defined Hexabenzocoronene in Zirconium Metal-Organic Framework by Postsynthetic Annulation

scientific article published on 23 January 2019

Crystalline Ni3C as both carbon source and catalyst for graphene nucleation: a QM/MD study.

artículo científico publicado en 2015

DFT characterization on the mechanism of sulfoxidation with H2O2 catalyzed by tetranuclear peroxotungstates [XO4{WO(O2)2}4](n-) (X = Si(IV), P(V), S(VI), As(V), and Se(VI)).

artículo científico publicado en 2015

DFT characterization on the mechanism of water splitting catalyzed by single-Ru-substituted polyoxometalates

artículo científico publicado en 2013

DFT study of ionic peapod structures from single-walled carbon nanotubes and Lindqvist tungstates

artículo científico publicado en 2012

DFT/TD-DFT study on the electronic structures and optoelectronic properties of several blue-emitting iridium(III) complexes

artículo científico publicado en 2010

DFT/TDDFT Study on the electronic structures and optoelectronic properties of several red-emitting osmium(ii) complexes with different P∧P ancillary ligands ⬇️

artículo científico publicado el 17 de junio de 2011

Density functional theory study on the first hyperpolarizabilities of organoimido derivatives of hexamolybdates

artículo científico publicado en 2005

Directed Copper-Catalyzed Intermolecular Aminative Difunctionalization of Unactivated Alkenes

scientific article published on 30 October 2019

Directed Copper-Catalyzed Intermolecular Heck-Type Reaction of Unactivated Olefins and Alkyl Halides

scientific article published on 16 November 2018

Effect of Imidazole Arrangements on Proton-Conductivity in Metal-Organic Frameworks.

artículo científico publicado en 2017

Electronic properties and stability of dititanium(IV) substituted alpha-Keggin polyoxotungstate with heteroatom phosphorus by DFT

scientific article published on 01 January 2005

First principle investigation of transport properties of Lindqvist derivatives based molecular junction.

artículo científico publicado en 2012

Gold with +4 and +6 Oxidation States in AuF4 and AuF6

scientific article published on 23 July 2018

Interest in new heterodinuclear transition-metal/main-group-metal complexes: DFT study of electronic structure and mechanism of fluoride sensing function

artículo científico publicado en 2013

IrIII/NiII-Metallaphotoredox-Catalyzed Enantioselective Decarboxylative Arylation of α-Amino Acids: Theoretical Insight of Enantio-Determining Outer-Sphere Reductive Elimination

artículo científico publicado en 2022

On the Origin of the Relative Stability of Wells–Dawson Isomers: A DFT Study of α-, β-, γ-, α-, β-, and γ*-[(PO4)2W18O54]6–Anions ⬇️

artículo científico publicado el 28 de abril de 2011

On the origin of the inverted stability order of the reverse-Keggin [(MnO4)(CH3)12Sb12O24]6-: a DFT study of alpha, beta, gamma, delta, and epsilon isomers

artículo científico publicado en 2010

Photo- and dioxygen-enabled radical C(sp3)-N(sp2) cross-coupling between guanidines and perfluoroalkyl iodides

artículo científico publicado en 2019

Prediction of remarkably large second-order nonlinear optical properties of organoimido-substituted hexamolybdates

artículo científico publicado en 2009

Prediction of robustly large molecular second-order nonlinear optical properties of terpyridine-substituted hexamolybdates: structural modelling towards a rational entry to NLO materials

artículo científico publicado en 2010

Prediction of second-order optical nonlinearity of porphyrin-metal-polyoxometalate sandwich compounds

artículo científico publicado en 2010

Prediction of second-order optical nonlinearity of trisorganotin-substituted beta-Keggin polyoxotungstate

artículo científico publicado en 2006

Presence or absence of a novel charge-transfer complex in the base-catalyzed hydrolysis of N-ethylbenzamide or ethyl benzoate

artículo científico publicado en 2013

Proton transfers in the Strecker reaction revealed by DFT calculations

artículo científico publicado en 2014

Quantum chemical characterization of the generation of high-valent oxoruthenium species of Keggin type polyoxometalates: electronic structure and bonding features ⬇️

artículo científico publicado el 15 de febrero de 2011

Quantum chemical studies on high-valent metal nitrido derivatives of Keggin-type polyoxometalates ([PW11O39{M(VI)N}]4- (M = Ru, Os, Re)): M(VI)-N bonding and electronic structures

artículo científico publicado en 2009

Redox-switchable second-order nonlinear optical responses of push-pull monotetrathiafulvalene-metalloporphyrins

artículo científico publicado en 2009

Reversible redox-switchable second-order optical nonlinearity in polyoxometalate: a quantum chemical study of [PW11O39(ReN)]n- (n = 3-7).

artículo científico publicado en 2008

S(N)1-S(N)2 and S(N)2-S(N)3 mechanistic changes revealed by transition states of the hydrolyses of benzyl chlorides and benzenesulfonyl chlorides

artículo científico publicado en 2014

Second-order nonlinear optical properties of trisubstituted Keggin and Wells-Dawson polyoxometalates: density functional theory investigation of the inorganic donor-conjugated bridge-acceptor structure

artículo científico publicado en 2009

Studies on the interactions of Ti-containing polyoxometalates (POMs) with SARS-CoV 3CLpro by molecular modeling

artículo científico publicado en 2006

Substrate dependent reaction channels of the Wolff-Kishner reduction reaction: A theoretical study

artículo científico publicado en 2014

Superiority of Iridium Photocatalyst and Role of Quinuclidine in Selective α-C(sp3)-H Alkylation: Theoretical Insights

artículo científico publicado en 2020

TDDFT studies on chiral organophosphonate substituted divacant Keggin-type polyoxotungstate: diplex multistep-redox-triggered chiroptical and NLO switch

artículo científico publicado en 2012

TDDFT studies on the structures and ECD spectra of chiral bisarylimidos bearing different lengths of o-alkoxy chain-substituted polyoxomolybdates

artículo científico publicado en 2012

The Effect of Dyes with Different π-Linkers on the Overall Performance of P-DSSCs: Lessons from Theory

artículo científico publicado en 2018

The self-assembly mechanism of the Lindqvist anion [W6O19]2- in aqueous solution: a density functional theory study

scientific article published on 13 August 2012

The structure-property relationship of chiral 1,1'-binaphthyl-based polyoxometalates: TDDFT studies on the static first hyperpolarizabilities and the ECD spectra

artículo científico publicado el 22 de septiembre de 2011

Theoretical insights into [PMo12O40](3-) grafted on single-walled carbon nanotubes

artículo científico publicado en 2013

Theoretical investigation of structural and electronic propertyies of [PW12O40]3- on graphene layer

artículo científico publicado en 2012

Theoretical investigation on electronic structure and second-order nonlinear optical properties of novel hexamolybdate-organoimido-(car)borane hybrid ⬇️

artículo científico publicado el 19 de marzo de 2012

Theoretical studies on POM-based organic-inorganic hybrids containing double D-A1-π-A2 chains for high-performance p-type, dye-sensitized solar cells (DSSCs).

artículo científico publicado en 2015

Theoretical studies on nitrido ruthenium (VI) porphyrin and high valent ruthenium nitrido derivatives of Keggin typical polyoxometalate ([PW11O39{Ru(VI)N}]4-): electronic structures and bonding features

scientific article published on 24 June 2009

Theoretical studies on the photoisomerization-switchable second-order nonlinear optical responses of DTE-linked polyoxometalate derivatives

artículo científico publicado en 2013

Theoretical study on a novel series of fullerene-containing organometallics Fe(eta5-C55X5)2 (X = CH, N, B) and their large third-order nonlinear optical properties

artículo científico publicado en 2008

Theoretical study on the electronic spectrum and the origin of remarkably large third-order nonlinear optical properties of organoimide derivatives of hexamolybdates

artículo científico publicado en 2006

Theoretical study on the tetranuclear endohedral vanadyl carboxylates with guest-switchable redox properties and large polarizability

artículo científico publicado en 2010

Three competitive transition states at the glycosidic bond of sucrose in its acid-catalyzed hydrolysis

artículo científico publicado en 2013

Two-State Reactivity Mechanism of Benzene C-C Activation by Trinuclear Titanium Hydride

artículo científico publicado en 2016

Ultrastable Polymolybdate-Based Metal–Organic Frameworks as Highly Active Electrocatalysts for Hydrogen Generation from Water

artículo científico publicado en 2015

σ-Bond activation of small molecules and reactions catalyzed by transition-metal complexes: theoretical understanding of electronic processes.

artículo científico publicado en 2014

Lista de obras de Wei Guan

A DFT study on proton transfers in hydrolysis reactions of phosphate dianion and sulfate monoanion

A Well-Established POM-based Single-Crystal Proton-Conducting Model Incorporating Multiple Weak Interactions

A theoretical mechanistic study of IrIII/CuI-metallaphotoredox catalyzed asymmetric radical decarboxylative cyanation

A theoretical study on the efficient reversible redox-based switching of the second-order polarizabilities of two-dimensional nonlinear optical-active donor-acceptor phenanthroline-hexamolybdate

An aniline dication-like transition state in the Bamberger rearrangement

Anion-specific aggregation induced phosphorescence emission (AIPE) in an ionic iridium complex in aqueous media

Configuration effect in polyoxometalate-based dyes on the performance of DSSCs: an insight from a theoretical perspective

Cooperative Catalysis of Combined Systems of Transition-Metal Complexes with Lewis Acids: Theoretical Understanding.

Creating Well-Defined Hexabenzocoronene in Zirconium Metal-Organic Framework by Postsynthetic Annulation

Crystalline Ni3C as both carbon source and catalyst for graphene nucleation: a QM/MD study.

DFT characterization on the mechanism of sulfoxidation with H2O2 catalyzed by tetranuclear peroxotungstates [XO4{WO(O2)2}4](n-) (X = Si(IV), P(V), S(VI), As(V), and Se(VI)).

DFT characterization on the mechanism of water splitting catalyzed by single-Ru-substituted polyoxometalates

DFT study of ionic peapod structures from single-walled carbon nanotubes and Lindqvist tungstates

DFT/TD-DFT study on the electronic structures and optoelectronic properties of several blue-emitting iridium(III) complexes

DFT/TDDFT Study on the electronic structures and optoelectronic properties of several red-emitting osmium(ii) complexes with different P∧P ancillary ligands ⬇️

Density functional theory study on the first hyperpolarizabilities of organoimido derivatives of hexamolybdates

Directed Copper-Catalyzed Intermolecular Aminative Difunctionalization of Unactivated Alkenes

Directed Copper-Catalyzed Intermolecular Heck-Type Reaction of Unactivated Olefins and Alkyl Halides

Effect of Imidazole Arrangements on Proton-Conductivity in Metal-Organic Frameworks.

Electronic properties and stability of dititanium(IV) substituted alpha-Keggin polyoxotungstate with heteroatom phosphorus by DFT

First principle investigation of transport properties of Lindqvist derivatives based molecular junction.

Gold with +4 and +6 Oxidation States in AuF4 and AuF6

Interest in new heterodinuclear transition-metal/main-group-metal complexes: DFT study of electronic structure and mechanism of fluoride sensing function

Ir<sup>III</sup>/Ni<sup>II</sup>-Metallaphotoredox-Catalyzed Enantioselective Decarboxylative Arylation of α-Amino Acids: Theoretical Insight of Enantio-Determining Outer-Sphere Reductive Elimination

On the Origin of the Relative Stability of Wells–Dawson Isomers: A DFT Study of α-, β-, γ-, α*-, β*-, and γ*-[(PO4)2W18O54]6–Anions ⬇️

On the origin of the inverted stability order of the reverse-Keggin [(MnO4)(CH3)12Sb12O24]6-: a DFT study of alpha, beta, gamma, delta, and epsilon isomers

Photo- and dioxygen-enabled radical C(sp3)-N(sp2) cross-coupling between guanidines and perfluoroalkyl iodides

Prediction of remarkably large second-order nonlinear optical properties of organoimido-substituted hexamolybdates

Prediction of robustly large molecular second-order nonlinear optical properties of terpyridine-substituted hexamolybdates: structural modelling towards a rational entry to NLO materials

Prediction of second-order optical nonlinearity of porphyrin-metal-polyoxometalate sandwich compounds

Prediction of second-order optical nonlinearity of trisorganotin-substituted beta-Keggin polyoxotungstate

Presence or absence of a novel charge-transfer complex in the base-catalyzed hydrolysis of N-ethylbenzamide or ethyl benzoate

Proton transfers in the Strecker reaction revealed by DFT calculations

Quantum chemical characterization of the generation of high-valent oxoruthenium species of Keggin type polyoxometalates: electronic structure and bonding features ⬇️

Quantum chemical studies on high-valent metal nitrido derivatives of Keggin-type polyoxometalates ([PW11O39{M(VI)N}]4- (M = Ru, Os, Re)): M(VI)-N bonding and electronic structures

Redox-switchable second-order nonlinear optical responses of push-pull monotetrathiafulvalene-metalloporphyrins

Reversible redox-switchable second-order optical nonlinearity in polyoxometalate: a quantum chemical study of [PW11O39(ReN)]n- (n = 3-7).

S(N)1-S(N)2 and S(N)2-S(N)3 mechanistic changes revealed by transition states of the hydrolyses of benzyl chlorides and benzenesulfonyl chlorides

Second-order nonlinear optical properties of trisubstituted Keggin and Wells-Dawson polyoxometalates: density functional theory investigation of the inorganic donor-conjugated bridge-acceptor structure

Studies on the interactions of Ti-containing polyoxometalates (POMs) with SARS-CoV 3CLpro by molecular modeling

Substrate dependent reaction channels of the Wolff-Kishner reduction reaction: A theoretical study

Superiority of Iridium Photocatalyst and Role of Quinuclidine in Selective α-C(sp<sup>3</sup>)-H Alkylation: Theoretical Insights

TDDFT studies on chiral organophosphonate substituted divacant Keggin-type polyoxotungstate: diplex multistep-redox-triggered chiroptical and NLO switch

TDDFT studies on the structures and ECD spectra of chiral bisarylimidos bearing different lengths of o-alkoxy chain-substituted polyoxomolybdates

The Effect of Dyes with Different π-Linkers on the Overall Performance of P-DSSCs: Lessons from Theory

The self-assembly mechanism of the Lindqvist anion [W6O19]2- in aqueous solution: a density functional theory study

The structure-property relationship of chiral 1,1'-binaphthyl-based polyoxometalates: TDDFT studies on the static first hyperpolarizabilities and the ECD spectra

Theoretical insights into [PMo12O40](3-) grafted on single-walled carbon nanotubes

Theoretical investigation of structural and electronic propertyies of [PW12O40]3- on graphene layer

Theoretical investigation on electronic structure and second-order nonlinear optical properties of novel hexamolybdate-organoimido-(car)borane hybrid ⬇️

Theoretical studies on POM-based organic-inorganic hybrids containing double D-A1-π-A2 chains for high-performance p-type, dye-sensitized solar cells (DSSCs).

Theoretical studies on nitrido ruthenium (VI) porphyrin and high valent ruthenium nitrido derivatives of Keggin typical polyoxometalate ([PW11O39{Ru(VI)N}]4-): electronic structures and bonding features

Theoretical studies on the photoisomerization-switchable second-order nonlinear optical responses of DTE-linked polyoxometalate derivatives

Theoretical study on a novel series of fullerene-containing organometallics Fe(eta5-C55X5)2 (X = CH, N, B) and their large third-order nonlinear optical properties

Theoretical study on the electronic spectrum and the origin of remarkably large third-order nonlinear optical properties of organoimide derivatives of hexamolybdates

Theoretical study on the tetranuclear endohedral vanadyl carboxylates with guest-switchable redox properties and large polarizability

Three competitive transition states at the glycosidic bond of sucrose in its acid-catalyzed hydrolysis

Two-State Reactivity Mechanism of Benzene C-C Activation by Trinuclear Titanium Hydride

Ultrastable Polymolybdate-Based Metal–Organic Frameworks as Highly Active Electrocatalysts for Hydrogen Generation from Water

σ-Bond activation of small molecules and reactions catalyzed by transition-metal complexes: theoretical understanding of electronic processes.

On the Origin of the Relative Stability of Wells–Dawson Isomers: A DFT Study of α-, β-, γ-, α-, β-, and γ*-[(PO4)2W18O54]6–Anions ⬇️