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Charge transfer interaction revisited by a Fermi-Dirac derived approach

Journal of molecular modeling, 2024-09, Vol.30 (9), p.307, Article 307

2024

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Predicted High-Energy Density MN8 Containing Anionic 18-Crown‑6 Ring-Based Polynitrogen Monolayers Acting as Cryptand

Inorganic chemistry, 2024-04, Vol.63 (16), p.7293-7302

2024

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Prediction of Two-Dimensional Group IV Nitrides A x N y (A = Sn, Ge, or Si): Diverse Stoichiometric Ratios, Ferromagnetism, and Auxetic Mechanical Property

The journal of physical chemistry letters, 2022-10, Vol.13 (40), p.9316-9325

2022

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Automated exploration of the conformational degrees of freedom along reaction profiles - driving a FASTCAR

Physical chemistry chemical physics : PCCP, 2024-07

2024

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Rational design of 2D Janus P3m1 M2N3 (M = Cu, Zr, and Hf) and their surface-functionalized derivatives: ferromagnetic, piezoelectric, and photocatalytic properties

Physical chemistry chemical physics : PCCP, 2024-05, Vol.26 (20), p.14675-14683

2024

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First-principles structure prediction of two-dimensional HCN polymorphs obtained via formal molecular polymerization

Nanoscale, 2023-04, Vol.15 (16), p.7472-7481

2023

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Prediction of Two-Dimensional Group IV Nitrides AxNy (A = Sn, Ge, or Si): Diverse Stoichiometric Ratios, Ferromagnetism, and Auxetic Mechanical Property

The journal of physical chemistry letters, 2022-10, Vol.13 (40), p.9316-9325

2022

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Prediction of Novel Tin Nitride SnxNy Phases Under Pressure

Journal of physical chemistry. C, 2020-03, Vol.124 (15), p.8080-8093

2020

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Determination of the Hammett Acidity of HF/Base Reagents

Journal of the American Chemical Society, 2024-05, Vol.146 (17), p.12167-12173

2024

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Understanding the intermolecular Diels–Alder cycloaddition promotion: Activation strain model/energy decomposition analysis model and conceptual density functional theory viewpoints

Journal of computational chemistry, 2021-07, Vol.42 (19), p.1364-1372

2021

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Predicted Polymeric and Layered Covalent Networks in Transition Metal Pentazolate M(cyclo-N5) x Phases at Ambient and High Pressure: Up to 20 Nitrogen Atoms per Metal

Chemistry of materials, 2021-07, Vol.33 (13), p.5298-5307

2021

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Finishing (off) the Klopman–Salem model: the importance of density polarization energy

Theoretical chemistry accounts, 2023-10, Vol.142 (10), Article 104

2023

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Expanding horizons in conceptual density functional theory: Novel ensembles and descriptors to decipher reactivity patterns

Journal of computational chemistry, 2024-04, Vol.45 (20), p.1716-1726

2024

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Prediction of Novel Tin Nitride Sn x N y Phases Under Pressure

Journal of physical chemistry. C, 2020-04, Vol.124 (15), p.8080-8093

2020

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Leveraging long-lived arenium ions in superacid for meta-selective methylation

Nature communications, 2024-08, Vol.15 (1), p.7435-10, Article 7435

2024

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Metallo-dithiaporphyrin pigments for bulk-heterojunction solar cell applications: ab initio investigation of structural and optoelectronic properties

RSC advances, 2023-11, Vol.13 (48), p.33943-33956

2023

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Phase diagram exploration of Tc–Al–B: from bulk Tc2AlB2 to two-dimensional Tc2B2

Physical chemistry chemical physics : PCCP, 2021-10, Vol.23 (38), p.22086-22095

2021

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Putting xenon and nitrogen under pressure: towards new layered and two-dimensional nitrogen allotropes with crown ether-like nanopores

Journal of materials chemistry. C, Materials for optical and electronic devices, 2022-07, Vol.1 (28), p.1374-1381

2022

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Theoretical exploration of the reactivity of cellulose models under non‐thermal plasma conditions—mechanistic and NBO studies

Journal of computational chemistry, 2022-07, Vol.43 (20), p.1334-1341

2022

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Iron and Porphyrin Metal–Organic Frameworks: Insight into Structural Diversity, Stability, and Porosity

Crystal growth & design, 2015-04, Vol.15 (4), p.1819-1826

2015

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Trans‐Concerted Addition to Alkynes: the case of Ynamide Silylzincation

Chemistry : a European journal, 2024-08, Vol.30 (43), p.e202401751-n/a

2024

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Accumulation, Characterization and Reactivity of Chiral Ammonium‐Carboxonium Dications in Superacid

Angewandte Chemie International Edition, 2024-06, Vol.63 (23), p.e202404066-n/a

International ed. in English, 2024

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Prediction of a New Layered Polymorph of FeS2 with Fe3+S2–(S2 2–)1/2 Structure

The journal of physical chemistry letters, 2020-10, Vol.11 (20), p.8861-8866

2020

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Polarisation of Electron Density and Electronic Effects: Revisiting the Carbon–Halogen Bonds

Molecules (Basel, Switzerland), 2021-10, Vol.26 (20), p.6218

2021

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Prediction of allotropes of tellurium with molecular, one- and two-dimensional covalent nets for photofunctional applications

RSC advances, 2021-09, Vol.11 (48), p.29965-29975

2021

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Charge transfer interaction revisited by a Fermi-Dirac derived approach

Predicted High-Energy Density MN8 Containing Anionic 18-Crown‑6 Ring-Based Polynitrogen Monolayers Acting as Cryptand

Prediction of Two-Dimensional Group IV Nitrides A x N y (A = Sn, Ge, or Si): Diverse Stoichiometric Ratios, Ferromagnetism, and Auxetic Mechanical Property

Automated exploration of the conformational degrees of freedom along reaction profiles - driving a FASTCAR

Rational design of 2D Janus P3m1 M2N3 (M = Cu, Zr, and Hf) and their surface-functionalized derivatives: ferromagnetic, piezoelectric, and photocatalytic properties

First-principles structure prediction of two-dimensional HCN polymorphs obtained via formal molecular polymerization

Prediction of Two-Dimensional Group IV Nitrides AxNy (A = Sn, Ge, or Si): Diverse Stoichiometric Ratios, Ferromagnetism, and Auxetic Mechanical Property

Prediction of Novel Tin Nitride SnxNy Phases Under Pressure

Determination of the Hammett Acidity of HF/Base Reagents

Understanding the intermolecular Diels–Alder cycloaddition promotion: Activation strain model/energy decomposition analysis model and conceptual density functional theory viewpoints

Predicted Polymeric and Layered Covalent Networks in Transition Metal Pentazolate M(cyclo-N5) x Phases at Ambient and High Pressure: Up to 20 Nitrogen Atoms per Metal

Finishing (off) the Klopman–Salem model: the importance of density polarization energy

Expanding horizons in conceptual density functional theory: Novel ensembles and descriptors to decipher reactivity patterns

Prediction of Novel Tin Nitride Sn x N y Phases Under Pressure

Leveraging long-lived arenium ions in superacid for meta-selective methylation

Metallo-dithiaporphyrin pigments for bulk-heterojunction solar cell applications: ab initio investigation of structural and optoelectronic properties

Phase diagram exploration of Tc–Al–B: from bulk Tc2AlB2 to two-dimensional Tc2B2

Putting xenon and nitrogen under pressure: towards new layered and two-dimensional nitrogen allotropes with crown ether-like nanopores

Theoretical exploration of the reactivity of cellulose models under non‐thermal plasma conditions—mechanistic and NBO studies

Iron and Porphyrin Metal–Organic Frameworks: Insight into Structural Diversity, Stability, and Porosity

Trans‐Concerted Addition to Alkynes: the case of Ynamide Silylzincation

Accumulation, Characterization and Reactivity of Chiral Ammonium‐Carboxonium Dications in Superacid

Prediction of a New Layered Polymorph of FeS2 with Fe3+S2–(S2 2–)1/2 Structure

Polarisation of Electron Density and Electronic Effects: Revisiting the Carbon–Halogen Bonds

Prediction of allotropes of tellurium with molecular, one- and two-dimensional covalent nets for photofunctional applications

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