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Toward a Consistent Interpretation of the QTAIM: Tortuous Link between Chemical Bonds, Interactions, and Bond/Line Paths

Chemistry : a European journal, 2014-08, Vol.20 (32), p.10140-10152

2014

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Relativistic Heavy-Neighbor-Atom Effects on NMR Shifts: Concepts and Trends Across the Periodic Table

Chemical reviews, 2020-08, Vol.120 (15), p.7065-7103

2020

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Relativistic Spin–Orbit Heavy Atom on the Light Atom NMR Chemical Shifts: General Trends Across the Periodic Table Explained

Journal of chemical theory and computation, 2018-06, Vol.14 (6), p.3025-3039

2018

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Structure, solvent, and relativistic effects on the NMR chemical shifts in square-planar transition-metal complexes: assessment of DFT approaches

Physical chemistry chemical physics : PCCP, 2015-01, Vol.17 (38), p.24944-24955

2015

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Exploring non-covalent interactions in guanine- and xanthine-based model DNA quadruplex structures: a comprehensive quantum chemical approach

Physical chemistry chemical physics : PCCP, 2014-01, Vol.16 (5), p.2072-2084

2014

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Composite 5-methylations of cytosines modulate i-motif stability in a sequence-specific manner: Implications for DNA nanotechnology and epigenetic regulation of plant telomeric DNA

Biochimica et biophysica acta. General subjects, 2020-09, Vol.1864 (9), p.129651, Article 129651

2020

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Validation of Relativistic DFT Approaches to the Calculation of NMR Chemical Shifts in Square-Planar Pt2+ and Au3+ Complexes

Journal of chemical theory and computation, 2011-12, Vol.7 (12), p.3909-3923

2011

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Understanding the NMR chemical shifts for 6-halopurines: role of structure, solvent and relativistic effects

Physical chemistry chemical physics : PCCP, 2010-01, Vol.12 (19), p.5126-5139

2010

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Protonation of Nucleobases in Single‐ and Double‐Stranded DNA

Chembiochem : a European journal of chemical biology, 2018-10, Vol.19 (19), p.2088-2098

2018

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Multi-center covalency: revisiting the nature of anion-π interactions

Physical chemistry chemical physics : PCCP, 2015-11, Vol.17 (45), p.30670-30679

2015

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Paramagnetic Effects in NMR Spectroscopy of Transition-Metal Complexes: Principles and Chemical Concepts

Accounts of chemical research, 2024-05, Vol.57 (10), p.1467-1477

2024

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Cytotoxic Activities of Several Geranyl-Substituted Flavanones

Journal of natural products (Washington, D.C.), 2010-04, Vol.73 (4), p.568-572

2010

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Metal–Organic Frameworks for Helium Recovery from Natural Gas via N 2 /He Separation: A Computational Screening

Journal of physical chemistry. C, 2019-02, Vol.123 (6), p.3469-3475

2019

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Comment on "Database for CO 2 Separation Performances of MOFs Based on Computational Materials Screening"

ACS applied materials & interfaces, 2019-05, Vol.11 (18), p.16261-16265

2019

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Potential energy surface and binding energy in the presence of an external electric field: modulation of anion-π interactions for graphene-based receptors

Physical chemistry chemical physics : PCCP, 2014-02, Vol.16 (6), p.2508-2514

2014

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Catalytic oxidation of aromatic hydrocarbons by mono-oxido-alkoxidovanadium(V) complexes of ONNO donor ethylenediamine-bis(phenolate) ligands

Polyhedron, 2013-10, Vol.63, p.189-198

2013

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Comment on “Database for CO2 Separation Performances of MOFs Based on Computational Materials Screening”

ACS applied materials & interfaces, 2019-05, Vol.11 (18), p.16261-16265

2019

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Antibacterial C-Geranylflavonoids from Paulownia tomentosa Fruits

Journal of natural products (Washington, D.C.), 2008-04, Vol.71 (4), p.706-709

2008

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Mechanisms of Ligand Hyperfine Coupling in Transition-Metal Complexes: σ and π Transmission Pathways

Inorganic chemistry, 2024-05, Vol.63 (19), p.8580-8592

2024

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Metal–Organic Frameworks for Helium Recovery from Natural Gas via N2/He Separation: A Computational Screening

Journal of physical chemistry. C, 2019-02, Vol.123 (6), p.3469-3475

2019

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In Silico Study of (Mn, Fe, Co, Ni, Zn)-BTC Metal–Organic Frameworks for Recovering Xenon from Exhaled Anesthetic Gas

ACS sustainable chemistry & engineering, 2018-11, Vol.6 (11), p.15001-15006

2018

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High-Frequency (13)C and (29)Si NMR Chemical Shifts in Diamagnetic Low-Valence Compounds of Tl(I) and Pb(II): Decisive Role of Relativistic Effects

Inorganic chemistry, 2016-02, Vol.55 (4), p.1770-1781

2016

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On the non-classical contribution in lone-pair-π interaction: IQA perspective

Physical chemistry chemical physics : PCCP, 2015-10, Vol.17 (39), p.26183-26190

2015

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Interpreting the Paramagnetic NMR Spectra of Potential Ru(III) Metallodrugs: Synergy between Experiment and Relativistic DFT Calculations

Journal of the American Chemical Society, 2016-07, Vol.138 (27), p.8432-8445

2016

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Asymmetric bifurcated halogen bonds

Physical chemistry chemical physics : PCCP, 2015-03, Vol.17 (9), p.6440-6450

2015

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Toward a Consistent Interpretation of the QTAIM: Tortuous Link between Chemical Bonds, Interactions, and Bond/Line Paths

Relativistic Heavy-Neighbor-Atom Effects on NMR Shifts: Concepts and Trends Across the Periodic Table

Relativistic Spin–Orbit Heavy Atom on the Light Atom NMR Chemical Shifts: General Trends Across the Periodic Table Explained

Structure, solvent, and relativistic effects on the NMR chemical shifts in square-planar transition-metal complexes: assessment of DFT approaches

Exploring non-covalent interactions in guanine- and xanthine-based model DNA quadruplex structures: a comprehensive quantum chemical approach

Composite 5-methylations of cytosines modulate i-motif stability in a sequence-specific manner: Implications for DNA nanotechnology and epigenetic regulation of plant telomeric DNA

Validation of Relativistic DFT Approaches to the Calculation of NMR Chemical Shifts in Square-Planar Pt2+ and Au3+ Complexes

Understanding the NMR chemical shifts for 6-halopurines: role of structure, solvent and relativistic effects

Protonation of Nucleobases in Single‐ and Double‐Stranded DNA

Multi-center covalency: revisiting the nature of anion-π interactions

Paramagnetic Effects in NMR Spectroscopy of Transition-Metal Complexes: Principles and Chemical Concepts

Cytotoxic Activities of Several Geranyl-Substituted Flavanones

Metal–Organic Frameworks for Helium Recovery from Natural Gas via N 2 /He Separation: A Computational Screening

Comment on "Database for CO 2 Separation Performances of MOFs Based on Computational Materials Screening"

Potential energy surface and binding energy in the presence of an external electric field: modulation of anion-π interactions for graphene-based receptors

Catalytic oxidation of aromatic hydrocarbons by mono-oxido-alkoxidovanadium(V) complexes of ONNO donor ethylenediamine-bis(phenolate) ligands

Comment on “Database for CO2 Separation Performances of MOFs Based on Computational Materials Screening”

Antibacterial C-Geranylflavonoids from Paulownia tomentosa Fruits

Mechanisms of Ligand Hyperfine Coupling in Transition-Metal Complexes: σ and π Transmission Pathways

Metal–Organic Frameworks for Helium Recovery from Natural Gas via N2/He Separation: A Computational Screening

In Silico Study of (Mn, Fe, Co, Ni, Zn)-BTC Metal–Organic Frameworks for Recovering Xenon from Exhaled Anesthetic Gas

High-Frequency (13)C and (29)Si NMR Chemical Shifts in Diamagnetic Low-Valence Compounds of Tl(I) and Pb(II): Decisive Role of Relativistic Effects

On the non-classical contribution in lone-pair-π interaction: IQA perspective

Interpreting the Paramagnetic NMR Spectra of Potential Ru(III) Metallodrugs: Synergy between Experiment and Relativistic DFT Calculations

Asymmetric bifurcated halogen bonds

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