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Perspective on natural orbital functional theory

International journal of quantum chemistry, 2014-09, Vol.114 (18), p.1169-1175

2014

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Recent developments and future prospects of all-metal aromatic compounds

Chemical Society reviews, 2015-09, Vol.44 (18), p.6519-6534

2015

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An Ideal Spin Filter: Long-Range, High-Spin Selectivity in Chiral Helicoidal 3‑Dimensional Metal Organic Frameworks

Nano letters, 2020-12, Vol.20 (12), p.8476-8482

2020

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The Bond Order of C2 from a Strictly N-Representable Natural Orbital Energy Functional Perspective

Chemistry : a European journal, 2016-03, Vol.22 (12), p.4109-4115

2016

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Measuring the Spin‐Polarization Power of a Single Chiral Molecule

Small (Weinheim an der Bergstrasse, Germany), 2017-01, Vol.13 (2), p.np-n/a

2017

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Unexpected trends in halogen-bond based noncovalent adducts

Chemical communications (Cambridge, England), 2012-08, Vol.48 (62), p.7708-7710

2012

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The Aromaticity of Osmapentalenes Derivatives. An Analysis Based on Electron-delocalization Indices

Chemphyschem, 2024-10, p.e202400713

2024

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Benchmark Assessment of Density Functional Methods on Group II–VI MX (M = Zn, Cd; X = S, Se, Te) Quantum Dots

Journal of chemical theory and computation, 2014-01, Vol.10 (1), p.76-89

2014

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On the directionality of halogen bonding

Physical chemistry chemical physics : PCCP, 2013-07, Vol.15 (25), p.10350-10357

2013

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Plasmonic Resonances in the Al13 – Cluster: Quantification and Origin of Exciton Collectivity

Journal of physical chemistry. C, 2016-06, Vol.120 (23), p.12742-12750

2016

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Chemical reactivity studies by the natural orbital functional second-order Møller–Plesset (NOF-MP2) method: water dehydrogenation by the scandium cation

Theoretical chemistry accounts, 2021-06, Vol.140 (6), Article 74

2021

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Electronic Structure and Electron Delocalization in Bare and Dressed Boron Pentamer Clusters

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2021-06, Vol.125 (24), p.5246-5255

2021

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Unveiling the quantum secrets of triel metal triangles: a tale of stability, aromaticity, and relativistic effects

Physical chemistry chemical physics : PCCP, 2024-04, Vol.26 (16), p.12619-12627

2024

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Enantiospecific Response in Cross-Polarization Solid-State Nuclear Magnetic Resonance of Optically Active Metal Organic Frameworks

Journal of the American Chemical Society, 2020-10, Vol.142 (42), p.17989-17996

2020

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Deciphering the chemical bonding of the trivalent oxygen atom in oxygen doped graphene

Chemical science (Cambridge), 2024-04, Vol.15 (16), p.6151-6159

2024

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Correction: Deciphering the chemical bonding of the trivalent oxygen atom in oxygen doped graphene

Chemical science (Cambridge), 2024-06, Vol.15 (25), p.9858-9858

2024

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The aromaticity of dicupra[10]annulenes

Physical chemistry chemical physics : PCCP, 2017-04, Vol.19 (14), p.9669-9675

2017

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Experiment and Theory Clarify: Sc+ Receives One Oxygen Atom from SO2 to Form ScO+, which Proves to be a Catalyst for the Hidden Oxygen‐Exchange with SO2

Chemphyschem, 2022-03, Vol.23 (5), p.e202100773-n/a

2022

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Experiment and Theory Clarify: Sc + Receives One Oxygen Atom from SO 2 to Form ScO + , which Proves to be a Catalyst for the Hidden Oxygen-Exchange with SO 2

Chemphyschem, 2022-03, Vol.23 (5), p.e202100773

2022

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Field-Mediated Chirality Information Transfer in Molecule–Nanoparticle Hybrids

Journal of physical chemistry. C, 2020-01, Vol.124 (2), p.1560-1565

2020

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Comparison of Hydrogen and Gold Bonding in [XHX]−, [XAuX]−, and Isoelectronic [NgHNg]+, [NgAuNg]+ (X=Halogen, Ng=Noble Gas)

Chemistry : a European journal, 2016-08, Vol.22 (32), p.11317-11328

2016

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Probing the structures and bonding of auropolyynes, Au—(C≡C)n—Au− (n = 1–3), using high-resolution photoelectron imaging

The Journal of chemical physics, 2018-10, Vol.149 (14), p.144307-144307

2018

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Bond Paths Show Preferable Interactions: Ab Initio and QTAIM Studies on the X−H···π Hydrogen Bond

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2010-07, Vol.114 (26), p.7223-7229

2010

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Performance of PNOF6 for Hydrogen Abstraction Reactions

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2015-07, Vol.119 (27), p.6981-6988

2015

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A DFT/TDDFT study on the optoelectronic properties of the amine-capped magic (CdSe)13 nanocluster

Physical chemistry chemical physics : PCCP, 2013-07, Vol.15 (26), p.10996-11005

2013

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Perspective on natural orbital functional theory

Recent developments and future prospects of all-metal aromatic compounds

An Ideal Spin Filter: Long-Range, High-Spin Selectivity in Chiral Helicoidal 3‑Dimensional Metal Organic Frameworks

The Bond Order of C2 from a Strictly N-Representable Natural Orbital Energy Functional Perspective

Measuring the Spin‐Polarization Power of a Single Chiral Molecule

Unexpected trends in halogen-bond based noncovalent adducts

The Aromaticity of Osmapentalenes Derivatives. An Analysis Based on Electron-delocalization Indices

Benchmark Assessment of Density Functional Methods on Group II–VI MX (M = Zn, Cd; X = S, Se, Te) Quantum Dots

On the directionality of halogen bonding

Plasmonic Resonances in the Al13 – Cluster: Quantification and Origin of Exciton Collectivity

Chemical reactivity studies by the natural orbital functional second-order Møller–Plesset (NOF-MP2) method: water dehydrogenation by the scandium cation

Electronic Structure and Electron Delocalization in Bare and Dressed Boron Pentamer Clusters

Unveiling the quantum secrets of triel metal triangles: a tale of stability, aromaticity, and relativistic effects

Enantiospecific Response in Cross-Polarization Solid-State Nuclear Magnetic Resonance of Optically Active Metal Organic Frameworks

Deciphering the chemical bonding of the trivalent oxygen atom in oxygen doped graphene

Correction: Deciphering the chemical bonding of the trivalent oxygen atom in oxygen doped graphene

The aromaticity of dicupra[10]annulenes

Experiment and Theory Clarify: Sc+ Receives One Oxygen Atom from SO2 to Form ScO+, which Proves to be a Catalyst for the Hidden Oxygen‐Exchange with SO2

Experiment and Theory Clarify: Sc + Receives One Oxygen Atom from SO 2 to Form ScO + , which Proves to be a Catalyst for the Hidden Oxygen-Exchange with SO 2

Field-Mediated Chirality Information Transfer in Molecule–Nanoparticle Hybrids

Comparison of Hydrogen and Gold Bonding in [XHX]−, [XAuX]−, and Isoelectronic [NgHNg]+, [NgAuNg]+ (X=Halogen, Ng=Noble Gas)

Probing the structures and bonding of auropolyynes, Au—(C≡C)n—Au− (n = 1–3), using high-resolution photoelectron imaging

Bond Paths Show Preferable Interactions: Ab Initio and QTAIM Studies on the X−H···π Hydrogen Bond

Performance of PNOF6 for Hydrogen Abstraction Reactions

A DFT/TDDFT study on the optoelectronic properties of the amine-capped magic (CdSe)13 nanocluster

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