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Hydrogen-Abstraction Reactivity Patterns from A to Y: The Valence Bond Way

Angewandte Chemie (International ed.), 2012-06, Vol.51 (23), p.5556-5578

2012

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Theoretical Chemistry of Gold

Angewandte Chemie (International ed.), 2004-08, Vol.43 (34), p.4412-4456

Pyykkö, Pekka

2004

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On closed‐shell interactions between heavy main‐group elements

Journal of computational chemistry, 2022-11, Vol.43 (29), p.1985-1996

Kloo, Lars

2022

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Cooperative strengthening of the halogen bond in cyclic clusters of iodine monofluoride, (IF)n (n = 3–8): From a closed-shell interaction, F-I…F, to a symmetric partly covalent interaction, F…I…F

Chemical physics letters, 2022-09, Vol.803, p.139825, Article 139825

Parra, Ruben D.

2022

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Solute-solute interactions in dilute Nb-X-O alloys from first principles

Acta materialia, 2024-03, Vol.266, p.119621, Article 119621

2024

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Relativity, Gold, Closed-Shell Interactions, and CsAu⋅NH3

Angewandte Chemie (International ed.), 2002-10, Vol.41 (19), p.3573-3578

Pyykkö, Pekka

2002

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Theoretical prediction of closed-shell paramagnetism for scandium and yttrium hydride

Journal of computational chemistry, 2024-06, Vol.45 (15), p.1215-1223

2024

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Accurate identification of cysteine by a nucleophilic-reaction-induced conversion of an open-shell luminescent radical into closed-shell molecule

Sensors and actuators. B, Chemical, 2023-02, Vol.376, p.132934, Article 132934

2023

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Theoretical chemistry of gold. II

Inorganica Chimica Acta, 2005-11, Vol.358 (14), p.4113-4130

Pyykkö, Pekka

2005

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Open-Shell and Closed-Shell Quinoid–Aromatic Conjugated Polymers: Unusual Spin Magnetic and High Charge Transport Properties

ACS applied materials & interfaces, 2021-01, Vol.13 (2), p.2887-2898

2021

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Structural and energetics of weak non-covalent interactions in two chemically distinct classes of O/N-heterocycles: X-ray and theoretical exploration

Journal of molecular structure, 2021-03, Vol.1227, p.129694, Article 129694

2021

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Copper 1,19‐Diaza‐21,24‐dicarbacorrole: A Corrole Analogue with an N−N Linkage Stabilizes a Ground‐State Singlet Organocopper Species

Angewandte Chemie International Edition, 2020-09, Vol.59 (37), p.15897-15901

International ed. in English, 2020

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The influence of orbital rotation on the energy of closed-shell wavefunctions

Molecular physics, 2014-03, Vol.112 (5-6), p.853-862

2014

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Open shell versus closed shell bonding interaction in cyclopropane derivatives: EDA‐NOCV analyses

Journal of computational chemistry, 2023-10, Vol.44 (28), p.2184-2211

2023

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Correlation between structural and optical properties of π-conjugated acrylonitrile derivatives: Insights from X-ray, energy frameworks, TD-DFT and charge density analysis

Journal of molecular structure, 2020-08, Vol.1213, p.128174, Article 128174

2020

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Metallophilic Interactions in Closed-Shell Copper(I) Compounds-A Theoretical Study

Chemistry : a European journal, 2001-12, Vol.7 (24), p.5333-5342

2001

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Diradical approach toward organic near infrared dyes

Tetrahedron letters, 2016-12, Vol.57 (49), p.5426-5434

2016

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Bispidine-based bis-azoles as a new family of supramolecular receptors: the theoretical approach

Mendeleev communications, 2020-05, Vol.30 (3), p.344-346

2020

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Luminescent AgAu Alloy Clusters Derived from Ag Nanoparticles - Manifestations of Tunable AuI-CuI Metallophilic Interactions

European journal of inorganic chemistry, 2014-02, Vol.2014 (5), p.908-916

2014

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Ambipolar Charge Transport in Organic Semiconductors: How Intramolecular Reorganization Energy Is Controlled by Diradical Character

Molecules (Basel, Switzerland), 2023-06, Vol.28 (12), p.4642

2023

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Free vibration analysis of laminated closed conical, cylindrical shells and annular plates with a hole using a meshfree method

Structures (Oxford), 2021-12, Vol.34, p.3070-3086

2021

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Nature of closed- and open-shell interactions between noble metals and rare gas atoms

International journal of quantum chemistry, 2013-08, Vol.113 (16), p.1981-1991

2013

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Spin-Selective Thermal Activation of Methane by Closed-Shell [TaO3]

Angewandte Chemie (International ed.), 2016-06, Vol.55 (25), p.7257-7260

International ed. in English, 2016

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Automatic machining feature recognition from STEP files

International journal of computer integrated manufacturing, 2023-06, Vol.36 (6), p.863-880

2023

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Thermal Activation of Methane by [HfO].+ and [XHfO]+ (X=F, Cl, Br, I) and the Origin of a Remarkable Ligand Effect

Angewandte Chemie (International ed.), 2016-06, Vol.55 (27), p.7685-7688

International ed. in English, 2016

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Hydrogen-Abstraction Reactivity Patterns from A to Y: The Valence Bond Way

Theoretical Chemistry of Gold

On closed‐shell interactions between heavy main‐group elements

Cooperative strengthening of the halogen bond in cyclic clusters of iodine monofluoride, (IF)n (n = 3–8): From a closed-shell interaction, F-I…F, to a symmetric partly covalent interaction, F…I…F

Solute-solute interactions in dilute Nb-X-O alloys from first principles

Relativity, Gold, Closed-Shell Interactions, and CsAu⋅NH3

Theoretical prediction of closed-shell paramagnetism for scandium and yttrium hydride

Accurate identification of cysteine by a nucleophilic-reaction-induced conversion of an open-shell luminescent radical into closed-shell molecule

Theoretical chemistry of gold. II

Open-Shell and Closed-Shell Quinoid–Aromatic Conjugated Polymers: Unusual Spin Magnetic and High Charge Transport Properties

Structural and energetics of weak non-covalent interactions in two chemically distinct classes of O/N-heterocycles: X-ray and theoretical exploration

Copper 1,19‐Diaza‐21,24‐dicarbacorrole: A Corrole Analogue with an N−N Linkage Stabilizes a Ground‐State Singlet Organocopper Species

The influence of orbital rotation on the energy of closed-shell wavefunctions

Open shell versus closed shell bonding interaction in cyclopropane derivatives: EDA‐NOCV analyses

Correlation between structural and optical properties of π-conjugated acrylonitrile derivatives: Insights from X-ray, energy frameworks, TD-DFT and charge density analysis

Metallophilic Interactions in Closed-Shell Copper(I) Compounds-A Theoretical Study

Diradical approach toward organic near infrared dyes

Bispidine-based bis-azoles as a new family of supramolecular receptors: the theoretical approach

Luminescent AgAu Alloy Clusters Derived from Ag Nanoparticles - Manifestations of Tunable AuI-CuI Metallophilic Interactions

Ambipolar Charge Transport in Organic Semiconductors: How Intramolecular Reorganization Energy Is Controlled by Diradical Character

Free vibration analysis of laminated closed conical, cylindrical shells and annular plates with a hole using a meshfree method

Nature of closed- and open-shell interactions between noble metals and rare gas atoms

Spin-Selective Thermal Activation of Methane by Closed-Shell [TaO3]

Automatic machining feature recognition from STEP files

Thermal Activation of Methane by [HfO].+ and [XHfO]+ (X=F, Cl, Br, I) and the Origin of a Remarkable Ligand Effect

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