Search filters

List of works by Wei Guan

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

scientific article published on 24 September 2014

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

scientific article published on 5 January 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

scientific article published on 24 April 2010

An aniline dication-like transition state in the Bamberger rearrangement ⬇️

scientific article published on June 3, 2013

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

scientific article published on 6 October 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.

scientific article published on 26 September 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.

scientific article

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)).

scientific article

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

scientific article published on 13 June 2013

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

scientific article published on 20 January 2012

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

scientific article published in June 2010

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

scientific article published on June 17, 2011

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

scientific article published on 01 December 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.

scientific article published on 7 April 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.

scientific article published on 12 June 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

scientific article published on 01 May 2013

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

scientific article published in 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 ⬇️

scientific article published on April 28, 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

scientific article published on 01 June 2010

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

scientific article published on 18 September 2019

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

scientific article

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

scientific article published on 4 February 2010

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

scientific article published on 16 April 2010

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

scientific article published on 01 September 2006

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

scientific article published on January 29, 2013

Proton transfers in the Strecker reaction revealed by DFT calculations

scientific article published on August 2014

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

scientific article published on February 15, 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

scientific article published on 01 January 2009

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

scientific article published on 01 July 2009

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

scientific article published on 21 May 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

scientific article published on 15 April 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

scientific article published on 01 September 2009

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

scientific article published on 05 September 2006

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

scientific article published on 23 January 2014

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

scientific article published on 09 December 2020

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

scientific article published on 05 July 2012

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

scientific article published on 04 February 2012

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

scientific article published on 10 September 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

scientific article published on September 22, 2011

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

scientific article published on 07 May 2013

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

scientific article published on 28 February 2012

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

scientific article published on March 19, 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).

scientific article

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 ⬇️

scientific article published on January 19, 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

scientific article published on 12 August 2008

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

scientific article published in November 2006

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

scientific article published on 08 March 2010

Three Competitive Transition States at the Glycosidic Bond of Sucrose in Its Acid-Catalyzed Hydrolysis ⬇️

scientific article published on February 14, 2013

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

scientific article published on 22 August 2016

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

scientific article published on 27 May 2015

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

scientific article

Paulina is supported by:

About Paulina

Help