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List of works by Qunyan Wu

A Quasi-relativistic Density Functional Theory Study of the Actinyl(VI, V) (An = U, Np, Pu) Complexes with a Six-Membered Macrocycle Containing Pyrrole, Pyridine, and Furan Subunits

scientific article

A neptunium(v)-mediated interwoven transuranium-rotaxane network incorporating a mechanically interlocked [c2]daisy chain unit

scientific article published on 19 July 2018

Actinide (An = Th-Pu) dimetallocenes: promising candidates for metal-metal multiple bonds

scientific article published on 16 September 2015

Adsorption of uranyl species on hydroxylated titanium carbide nanosheet: A first-principles study.

scientific article published on 27 January 2016

Aggregation induced blue-shifted emission--the molecular picture from a QM/MM study

scientific article published on 7 February 2014

An Unprecedented Two-Fold Nested Super-Polyrotaxane: Sulfate-Directed Hierarchical Polythreading Assembly of Uranyl Polyrotaxane Moieties

scientific article published on 8 July 2016

Anharmonic Vibrational Analysis for the Propadienylidene Molecule (H2C═C═C:)

scientific article published on 01 October 2010

Density functional theory investigations of the trivalent lanthanide and actinide extraction complexes with diglycolamides

scientific article published in June 2014

Design criteria for tetradentate phenanthroline-derived heterocyclic ligands to separate Am(III) from Eu(III)

Electronic structures and bonding of the actinide halides An(TRENTIPS)X (An = Th-Pu; X = F-I): a theoretical perspective

scientific article published on 09 November 2020

High selectivity towards small copper ions by a preorganized phenanthroline-derived tetradentate ligand and new insight into the complexation mechanism

scientific article published on 01 September 2014

Insight into the nature of M-C bonding in the lanthanide/actinide-biscarbene complexes: a theoretical perspective

scientific article published on 01 September 2018

Interactions between uranium(vi) and phosphopeptide: experimental and theoretical investigations.

scientific article published on 25 August 2016

Large-Pore 3D Cubic Mesoporous (KIT-6) Hybrid Bearing a Hard-Soft Donor Combined Ligand for Enhancing U(VI) Capture: An Experimental and Theoretical Investigation

scientific article published on 9 January 2017

New Insight into GO, Cadmium(II), Phosphate Interaction and Its Role in GO Colloidal Behavior

scientific article published in August 2016

Paving the way for the synthesis of a series of divalent actinide complexes: a theoretical perspective

scientific article published on 18 January 2016

Probing the influence of phosphonate bonding modes to uranium(VI) on structural topology and stability: a complementary experimental and computational investigation

scientific article published on 27 March 2015

Quantum Chemistry Study of Uranium(VI), Neptunium(V), and Plutonium(IV,VI) Complexes with Preorganized Tetradentate Phenanthrolineamide Ligands

scientific article published on 30 September 2014

Quantum chemical insights into the aggregation induced emission phenomena: a QM/MM study for pyrazine derivatives

scientific article published on 23 May 2012

Restriction of intramolecular motions: the general mechanism behind aggregation-induced emission

scientific article published on 9 October 2014

Silver Ion-Mediated Heterometallic Three-Fold Interpenetrating Uranyl-Organic Framework

scientific article published on 22 October 2015

Temperature-induced reversible single-crystal-to-single-crystal isomerisation of uranyl polyrotaxanes: an exquisite case of coordination variability of the uranyl center.

scientific article published on 22 May 2017

Terminal U≡E (E = N, P, As, Sb, and Bi) bonds in uranium complexes: a theoretical perspective

scientific article published on 26 January 2015

The first case of an actinide polyrotaxane incorporating cucurbituril: a unique 'dragon-like' twist induced by a specific coordination pattern of uranium

scientific article published on 26 February 2014

Theoretical insights into selective separation of trivalent actinide and lanthanide by ester and amide ligands based on phenanthroline skeleton

scientific article published on 01 April 2020

Theoretical insights into the aggregation-induced emission by hydrogen bonding: a QM/MM study

scientific article published on 09 April 2012

Theoretical insights on the interaction of uranium with amidoxime and carboxyl groups.

scientific article

Theoretical investigation on multiple bonds in terminal actinide nitride complexes.

scientific article

Theoretical probing of twenty-coordinate actinide-centered boron molecular drums

scientific article published in 2021

Theoretical studies on the AnO2(n+) (An = U, Np; n = 1, 2) complexes with di-(2-ethylhexyl)phosphoric acid

scientific article published in February 2015

Theoretical studies on the synergistic extraction of Am3+ and Eu3+ with CMPO-HDEHP and CMPO-HEH[EHP] systems

scientific article published on 01 April 2018

Theoretically unraveling the separation of Am(iii)/Eu(iii): insights from mixed N,O-donor ligands with variations of central heterocyclic moieties

scientific article published on 28 September 2017

Triplet states of cyclopropenylidene and its isomers

scientific article published in January 2010

Ultrastable actinide endohedral borospherenes

scientific article published on 12 February 2018

Uncovering the impact of 'capsule' shaped amine-type ligands on Am(iii)/Eu(iii) separation.

scientific article published on 13 December 2017

Understanding Am3+/Cm3+ separation with H4TPAEN and its hydrophilic derivatives: a quantum chemical study

scientific article published on 01 May 2018

Understanding the Bonding Nature of Uranyl Ion and Functionalized Graphene: A Theoretical Study

Understanding the interactions of neptunium and plutonium ions with graphene oxide: scalar-relativistic DFT investigations

scientific article published on 22 October 2014

Unusual isomers of disilacyclopropenylidene (Si2CH2).

scientific article published in July 2010

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