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Energy decomposition analysis

Wiley interdisciplinary reviews. Computational molecular science, 2018-05, Vol.8 (3), p.e1345-n/a

2018

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Stabilization of Heterodiatomic SiC Through Ligand Donation: Theoretical Investigation of SiC(L)2 (L=NHCMe, CAACMe, PMe3)

Angewandte Chemie (International ed.), 2015-10, Vol.54 (42), p.12319-12324

International ed. in English, 2015

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Donor-acceptor bonding in novel low-coordinated compounds of boron and group-14 atoms C-Sn

Chemical Society reviews, 2016-02, Vol.45 (4), p.1129-1144

2016

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Kekulé diradicaloids derived from a classical N-heterocyclic carbene

Chemical science (Cambridge), 2018, Vol.9 (22), p.4970-4976

2018

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Unveiling the Electronic Structure of the Bi(+1)/Bi(+3) Redox Couple on NCN and NNN Pincer Complexes

Inorganic chemistry, 2021-12, Vol.60 (23), p.17657-17668

2021

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Crystalline Radicals Derived from Classical N‐Heterocyclic Carbenes

Angewandte Chemie (International ed.), 2018-04, Vol.57 (17), p.4765-4768

International ed. in English, 2018

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Crystalline Anions Based on Classical N‐Heterocyclic Carbenes

Angewandte Chemie (International ed.), 2023-01, Vol.62 (5), p.e202215244-n/a

International ed. in English, 2023

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A Triatomic Silicon(0) Cluster Stabilized by a Cyclic Alkyl(amino) Carbene

Angewandte Chemie (International ed.), 2016-02, Vol.55 (9), p.3158-3161

International ed. in English, 2016

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An Electrophilic Carbene‐Anchored Silylene–Phosphinidene

Angewandte Chemie (International ed.), 2017-04, Vol.56 (15), p.4219-4223

International ed. in English, 2017

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Isolation of Bridging and Terminal Coinage Metal–Nitrene Complexes

Journal of the American Chemical Society, 2014-03, Vol.136 (10), p.3800-3802

2014

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Energy components in energy decomposition analysis (EDA) are path functions; why does it matter?

Physical chemistry chemical physics : PCCP, 2020-10, Vol.22 (39), p.22459-22464

2020

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Carbene-Dichlorosilylene Stabilized Phosphinidenes Exhibiting Strong Intramolecular Charge Transfer Transition

Journal of the American Chemical Society, 2015-01, Vol.137 (1), p.150-153

2015

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Direct estimate of the internal π-donation to the carbene centre within N-heterocyclic carbenes and related molecules

Beilstein journal of organic chemistry, 2015-12, Vol.11 (1), p.2727-2736

2015

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A theoretical study of the hydrolysis mechanism of A-234; the suspected novichok agent in the Skripal attack

RSC advances, 2020-07, Vol.10 (47), p.27884-27893

2020

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Synthesis, Structure, and Bonding Analysis of Tin(II) Dihalide and Cyclopentadienyltin(II) Halide (Alkyl)(amino)carbene Complexes

Organometallics, 2019-03, Vol.38 (5), p.1052-1061

2019

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An open route to asymmetric substituted Al-Al bonds using Al(i)- and Al(iii)-precursors

Chemical communications (Cambridge, England), 2017, Vol.53 (17), p.2543-2546

2017

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Cyclic trinuclear copper(I), silver(I), and gold(I) complexes: a theoretical insight

Dalton transactions : an international journal of inorganic chemistry, 2015-01, Vol.44 (1), p.377-385

2015

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Chemical Bonding in Silicon Carbonyl Complexes

Chemistry : a European journal, 2021-07, Vol.27 (41), p.10601-10609

2021

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Metathesis Reactions of a NHC‐Stabilized Phosphaborene

Angewandte Chemie (International ed.), 2022-08, Vol.61 (31), p.e202203345-n/a

International ed. in English, 2022

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Dative versus electron-sharing bonding in N-oxides and phosphane oxides R3EO and relative energies of the R2EOR isomers (E = N, P; R = H, F, Cl, Me, Ph). A theoretical study

Physical chemistry chemical physics : PCCP, 2018, Vol.20 (17), p.11856-11866

2018

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Path-dependency of energy decomposition analysis & the elusive nature of bonding

Physical chemistry chemical physics : PCCP, 2022-01, Vol.24 (4), p.2344-2348

2022

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Stable Silapyramidanes

Journal of the American Chemical Society, 2023-03, Vol.145 (8), p.4757-4764

2023

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Beyond the Classical Electron‐Sharing and Dative Bond Picture: Case of the Spin‐Polarized Bond

Angewandte Chemie (International ed.), 2021-01, Vol.60 (3), p.1498-1502

International ed. in English, 2021

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The Bonding Situation in Metalated Ylides

Chemistry : a European journal, 2017-03, Vol.23 (18), p.4422-4434

2017

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A Cyclic Iminoborane-NHC Adduct: Synthesis, Reactivity, and Bonding Analysis

Inorganic chemistry, 2021-09, Vol.60 (18), p.14202-14211

2021

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Energy decomposition analysis

Stabilization of Heterodiatomic SiC Through Ligand Donation: Theoretical Investigation of SiC(L)2 (L=NHCMe, CAACMe, PMe3)

Donor-acceptor bonding in novel low-coordinated compounds of boron and group-14 atoms C-Sn

Kekulé diradicaloids derived from a classical N-heterocyclic carbene

Unveiling the Electronic Structure of the Bi(+1)/Bi(+3) Redox Couple on NCN and NNN Pincer Complexes

Crystalline Radicals Derived from Classical N‐Heterocyclic Carbenes

Crystalline Anions Based on Classical N‐Heterocyclic Carbenes

A Triatomic Silicon(0) Cluster Stabilized by a Cyclic Alkyl(amino) Carbene

An Electrophilic Carbene‐Anchored Silylene–Phosphinidene

Isolation of Bridging and Terminal Coinage Metal–Nitrene Complexes

Energy components in energy decomposition analysis (EDA) are path functions; why does it matter?

Carbene-Dichlorosilylene Stabilized Phosphinidenes Exhibiting Strong Intramolecular Charge Transfer Transition

Direct estimate of the internal π-donation to the carbene centre within N-heterocyclic carbenes and related molecules

A theoretical study of the hydrolysis mechanism of A-234; the suspected novichok agent in the Skripal attack

Synthesis, Structure, and Bonding Analysis of Tin(II) Dihalide and Cyclopentadienyltin(II) Halide (Alkyl)(amino)carbene Complexes

An open route to asymmetric substituted Al-Al bonds using Al(i)- and Al(iii)-precursors

Cyclic trinuclear copper(I), silver(I), and gold(I) complexes: a theoretical insight

Chemical Bonding in Silicon Carbonyl Complexes

Metathesis Reactions of a NHC‐Stabilized Phosphaborene

Dative versus electron-sharing bonding in N-oxides and phosphane oxides R3EO and relative energies of the R2EOR isomers (E = N, P; R = H, F, Cl, Me, Ph). A theoretical study

Path-dependency of energy decomposition analysis & the elusive nature of bonding

Stable Silapyramidanes

Beyond the Classical Electron‐Sharing and Dative Bond Picture: Case of the Spin‐Polarized Bond

The Bonding Situation in Metalated Ylides

A Cyclic Iminoborane-NHC Adduct: Synthesis, Reactivity, and Bonding Analysis

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