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Electronic couplings for molecular charge transfer: benchmarking CDFT, FODFT and FODFTB against high-level ab initio calculations. II

Physical chemistry chemical physics : PCCP, 2015-06, Vol.17 (22), p.14342-14354

2015

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Electronic couplings for molecular charge transfer: benchmarking CDFT, FODFT, and FODFTB against high-level ab initio calculations

The Journal of chemical physics, 2014-03, Vol.140 (10), p.104105-104105

2014

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Lerf-Klinowski-type models of graphene oxide and reduced graphene oxide are robust in analyzing non-covalent functionalization with porphyrins

Scientific reports, 2021-04, Vol.11 (1), p.7977-7977, Article 7977

2021

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Characterization of charge transfer excited states in [2Fe–2S] iron–sulfur clusters using conventional configuration interaction techniques

Theoretical chemistry accounts, 2020-07, Vol.139 (7), Article 120

Kubas, Adam

2020

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Understanding structure–properties relationships of porphyrin linked to graphene oxide through π–π-stacking or covalent amide bonds

Scientific reports, 2022-08, Vol.12 (1), p.13420-13420, Article 13420

2022

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Aerobic Damage to [FeFe]-Hydrogenases: Activation Barriers for the Chemical Attachment of O2

Angewandte Chemie (International ed.), 2014-04, Vol.53 (16), p.4081-4084

International ed. in English, 2014

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[Sn4Si{Si(SiMe3)3}4{SiMe3}2]: A Model Compound for the Unexpected First-Order Transition from a Singlet Biradicaloid to a Classical Bonded Molecule

Angewandte Chemie (International ed.), 2011-08, Vol.50 (32), p.7273-7277

International ed. in English, 2011

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Towards High Efficacy of Pd-Au/C Catalyst for Tetrachloromethane Hydrodechlorination

Chemistry an international journal, 2021-03, Vol.3 (1), p.338-359

2021

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The Formal Combination of Three Singlet Biradicaloid Entities to a Singlet Hexaradicaloid Metalloid Ge14[Si(SiMe3)3]5[Li(THF)2]3 Cluster

Journal of the American Chemical Society, 2011-03, Vol.133 (8), p.2518-2524

2011

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MP2-Based Correction Scheme to Approach the Limit of a Complete Pair Natural Orbitals Space in DLPNO-CCSD(T) Calculations

Journal of chemical theory and computation, 2023-07, Vol.19 (13), p.4023-4032

2023

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Boosting the Performance of Nano-Ni Catalysts by Palladium Doping in Flow Hydrogenation of Sulcatone

Catalysts, 2020-11, Vol.10 (11), p.1267

2020

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Interkingdom Signaling: Integration, Conformation, and Orientation of N-Acyl-l-homoserine Lactones in Supported Lipid Bilayers

Langmuir, 2012-06, Vol.28 (22), p.8456-8462

2012

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Simulation and Analysis of the Transient Absorption Spectrum of 4‑(N,N‑Dimethylamino)benzonitrile (DMABN) in Acetonitrile

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2021-10, Vol.125 (39), p.8635-8648

2021

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Theoretical Study of the Photoisomerization Mechanism of All-Trans-Retinyl Acetate

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2021-09, Vol.125 (38), p.8358-8372

2021

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Surface Adsorption Energetics Studied with “Gold Standard” Wave-Function-Based Ab Initio Methods: Small-Molecule Binding to TiO2(110)

The journal of physical chemistry letters, 2016-10, Vol.7 (20), p.4207-4212

2016

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Modular Nitrogen‐Doped Concave Polycyclic Aromatic Hydrocarbons for High‐Performance Organic Light‐Emitting Diodes with Tunable Emission Mechanisms

Angewandte Chemie International Edition, 2022-07, Vol.61 (27), p.e202202232-n/a

International ed. in English, 2022

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Controlled hydrolysis of AlMe 3 to tetramethylalumoxane and a new look at incipient adducts with water

Chemical communications (Cambridge, England), 2024-08, Vol.60 (70), p.9392-9395

2024

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Interaction of light with a non-covalent zinc porphyrin-graphene oxide nanohybrid

Physical chemistry chemical physics : PCCP, 2020-06, Vol.22 (24), p.13456-13466

2020

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Selective Oxidation of 5‐Hydroxymethylfurfural to 2,5‐Diformylfuran by Visible Light‐Driven Photocatalysis over In Situ Substrate‐Sensitized Titania

ChemSusChem, 2021-03, Vol.14 (5), p.1351-1362

2021

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Theoretical Insights into the Unique Ligation of [Fe4S4] Iron–Sulfur Clusters

European journal of inorganic chemistry, 2018-06, Vol.2018 (20-21), p.2419-2428

2018

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Fresh Impetus in the Chemistry of Calcium Peroxides

Journal of the American Chemical Society, 2024-07, Vol.146 (28), p.18938-18947

2024

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Simulation and analysis of the relaxation dynamics of a photochromic furylfulgide

Physical chemistry chemical physics : PCCP, 2022-08, Vol.24 (3), p.1813-18118

2022

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Controlled hydrolysis of AlMe3 to tetramethylalumoxane and a new look at incipient adducts with water

Chemical communications (Cambridge, England), 2024-08, Vol.60 (70), p.9392-9395

2024

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NMR Crystallography Enhanced by Quantum Chemical Calculations and Liquid State NMR Spectroscopy for the Investigation of Se‐NHC Adducts

Chemistry : a European journal, 2021-11, Vol.27 (66), p.16477-16487

2021

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Ultrafast Estimation of Electronic Couplings for Electron Transfer between π‑Conjugated Organic Molecules

Journal of chemical theory and computation, 2014-10, Vol.10 (10), p.4653-4660

2014

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Electronic couplings for molecular charge transfer: benchmarking CDFT, FODFT and FODFTB against high-level ab initio calculations. II

Electronic couplings for molecular charge transfer: benchmarking CDFT, FODFT, and FODFTB against high-level ab initio calculations

Lerf-Klinowski-type models of graphene oxide and reduced graphene oxide are robust in analyzing non-covalent functionalization with porphyrins

Characterization of charge transfer excited states in [2Fe–2S] iron–sulfur clusters using conventional configuration interaction techniques

Understanding structure–properties relationships of porphyrin linked to graphene oxide through π–π-stacking or covalent amide bonds

Aerobic Damage to [FeFe]-Hydrogenases: Activation Barriers for the Chemical Attachment of O2

[Sn4Si{Si(SiMe3)3}4{SiMe3}2]: A Model Compound for the Unexpected First-Order Transition from a Singlet Biradicaloid to a Classical Bonded Molecule

Towards High Efficacy of Pd-Au/C Catalyst for Tetrachloromethane Hydrodechlorination

The Formal Combination of Three Singlet Biradicaloid Entities to a Singlet Hexaradicaloid Metalloid Ge14[Si(SiMe3)3]5[Li(THF)2]3 Cluster

MP2-Based Correction Scheme to Approach the Limit of a Complete Pair Natural Orbitals Space in DLPNO-CCSD(T) Calculations

Boosting the Performance of Nano-Ni Catalysts by Palladium Doping in Flow Hydrogenation of Sulcatone

Interkingdom Signaling: Integration, Conformation, and Orientation of N-Acyl-l-homoserine Lactones in Supported Lipid Bilayers

Simulation and Analysis of the Transient Absorption Spectrum of 4‑(N,N‑Dimethylamino)benzonitrile (DMABN) in Acetonitrile

Theoretical Study of the Photoisomerization Mechanism of All-Trans-Retinyl Acetate

Surface Adsorption Energetics Studied with “Gold Standard” Wave-Function-Based Ab Initio Methods: Small-Molecule Binding to TiO2(110)

Modular Nitrogen‐Doped Concave Polycyclic Aromatic Hydrocarbons for High‐Performance Organic Light‐Emitting Diodes with Tunable Emission Mechanisms

Controlled hydrolysis of AlMe 3 to tetramethylalumoxane and a new look at incipient adducts with water

Interaction of light with a non-covalent zinc porphyrin-graphene oxide nanohybrid

Selective Oxidation of 5‐Hydroxymethylfurfural to 2,5‐Diformylfuran by Visible Light‐Driven Photocatalysis over In Situ Substrate‐Sensitized Titania

Theoretical Insights into the Unique Ligation of [Fe4S4] Iron–Sulfur Clusters

Fresh Impetus in the Chemistry of Calcium Peroxides

Simulation and analysis of the relaxation dynamics of a photochromic furylfulgide

Controlled hydrolysis of AlMe3 to tetramethylalumoxane and a new look at incipient adducts with water

NMR Crystallography Enhanced by Quantum Chemical Calculations and Liquid State NMR Spectroscopy for the Investigation of Se‐NHC Adducts

Ultrafast Estimation of Electronic Couplings for Electron Transfer between π‑Conjugated Organic Molecules

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