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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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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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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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Unveiling the electronic origin of lanthanide based Metal Organic Framework with ideal spin filtering capacity

Communications physics, 2024-05, Vol.7 (1), p.158-6, Article 158

2024

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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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Cholesterol–Ceramide Interactions in Phospholipid and Sphingolipid Bilayers As Observed by Positron Annihilation Lifetime Spectroscopy and Molecular Dynamics Simulations

Langmuir, 2016-05, Vol.32 (21), p.5434-5444

2016

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Mapping the affinity of aluminum(III) for biophosphates: interaction mode and binding affinity in 1 : 1 complexes

Physical chemistry chemical physics : PCCP, 2014-10, Vol.16 (37), p.20107-20119

2014

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Sandwich-Like Complexes Based on “All-Metal” (Al4 2-) Aromatic Compounds

Journal of the American Chemical Society, 2004-03, Vol.126 (11), p.3380-3381

2004

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Performance of PNOF5 Natural Orbital Functional for Radical Formation Reactions: Hydrogen Atom Abstraction and C–C and O–O Homolytic Bond Cleavage in Selected Molecules

Journal of chemical theory and computation, 2012-08, Vol.8 (8), p.2646-2652

2012

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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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Electronic Structure and Bonding in Heteronuclear Dimers of V, Cr, Mo, and W: a CASSCF/CASPT2 Study

Inorganic chemistry, 2011-10, Vol.50 (19), p.9219-9229

2011

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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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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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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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The Coulomb Hole of the Ne Atom

ChemistryOpen (Weinheim), 2019-04, Vol.8 (4), p.411-417

2019

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Aluminium in biological environments: a computational approach

Computational and structural biotechnology journal, 2014-03, Vol.9 (15), p.e201403002-e201403002, Article e201403002

2014

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Diradicals and Diradicaloids in Natural Orbital Functional Theory

Chemphyschem, 2011-04, Vol.12 (6), p.1061-1065

2011

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Natural Orbital Functional Theory and Reactivity Studies of Diradical Rearrangements: Ethylene Torsion as a Case Study

Chemphyschem, 2011-06, Vol.12 (9), p.1673-1676

2011

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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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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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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

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

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

Unveiling the electronic origin of lanthanide based Metal Organic Framework with ideal spin filtering capacity

Perspective on natural orbital functional theory

Recent developments and future prospects of all-metal aromatic compounds

Cholesterol–Ceramide Interactions in Phospholipid and Sphingolipid Bilayers As Observed by Positron Annihilation Lifetime Spectroscopy and Molecular Dynamics Simulations

Mapping the affinity of aluminum(III) for biophosphates: interaction mode and binding affinity in 1 : 1 complexes

Sandwich-Like Complexes Based on “All-Metal” (Al4 2-) Aromatic Compounds

Performance of PNOF5 Natural Orbital Functional for Radical Formation Reactions: Hydrogen Atom Abstraction and C–C and O–O Homolytic Bond Cleavage in Selected Molecules

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

Electronic Structure and Bonding in Heteronuclear Dimers of V, Cr, Mo, and W: a CASSCF/CASPT2 Study

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

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

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

The Coulomb Hole of the Ne Atom

Aluminium in biological environments: a computational approach

Diradicals and Diradicaloids in Natural Orbital Functional Theory

Natural Orbital Functional Theory and Reactivity Studies of Diradical Rearrangements: Ethylene Torsion as a Case Study

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

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

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