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Molecular dynamics simulation of organic crystals: introducing the CLP‐dyncry environment

Journal of applied crystallography, 2019-12, Vol.52 (6), p.1253-1263

2019

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Spin Density Topology

Molecules (Basel, Switzerland), 2020-08, Vol.25 (15), p.3537

2020

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Two-component organic crystals without hydrogen bonding: structure and intermolecular interactions in bimolecular stacking

CrystEngComm, 2017, Vol.19 (17), p.2413-2423

2017

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Iodoamination of Alkenyl Sulfonamides by Potassium Iodide and Hydrogen Peroxide in Aqueous Medium

Helvetica chimica acta, 2019-07, Vol.102 (7), p.n/a

2019

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Anharmonic Thermal Motion Modelling in the Experimental XRD Charge Density Determination of 1-Methyluracil at T = 23 K

Molecules (Basel, Switzerland), 2021-05, Vol.26 (11), p.3075

2021

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Unexpected chiral vicinal tetrasubstituted diamines via borylcopper-mediated homocoupling of isatin imines

Beilstein journal of organic chemistry, 2022, Vol.18 (1), p.303-308

2022

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Stereodivergent Diversity‐Oriented Synthesis: Exploiting the Versatility of 2‐Piperidine Ethanol

European journal of organic chemistry, 2019-07, Vol.2019 (25), p.4013-4019

2019

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Design and synthesis of constrained bicyclic molecules as candidate inhibitors of influenza A neuraminidase

PloS one, 2018-02, Vol.13 (2), p.e0193623-e0193623

2018

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Structure–Activity Relationships of Hexahydrocyclopenta[c]quinoline Derivatives as Allosteric Inhibitors of CDK2 and EGFR

ChemMedChem, 2018-12, Vol.13 (24), p.2627-2634

2018

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Molecular dynamics investigation of benzoic acid in confined spaces

Physical chemistry chemical physics : PCCP, 2023-10, Vol.25 (41), p.286-2819

2023

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Crystal structure or chemical composition of salt–sugar‐based metal–organic frameworks: what are the nonlinear optical properties due to?

Acta crystallographica Section B, Structural science, crystal engineering and materials, 2021-08, Vol.77 (4), p.506-514

2021

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Building Blocks of Crystal Engineering: A Large-Database Study of the Intermolecular Approach between C–H Donor Groups and O, N, Cl, or F Acceptors in Organic Crystals

Crystal growth & design, 2016-05, Vol.16 (5), p.2952-2962

2016

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Molecular dynamics simulation of organic materials: structure, potentials and the MiCMoS computer platform

CrystEngComm, 2022-02, Vol.24 (5), p.922-930

2022

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Mining the Cambridge Database for theoretical chemistry. Mi-LJC: a new set of Lennard-Jones-Coulomb atom-atom potentials for the computer simulation of organic condensed matter

CrystEngComm, 2020-11, Vol.22 (43), p.735-736

2020

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Unravelling the Chemistry of the [Cu(4,7-Dichloroquinoline)2Br2]2 Dimeric Complex through Structural Analysis: A Borderline Ligand Field Case

Crystals (Basel), 2020-06, Vol.10 (6), p.477

2020

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Isonitrile-Based Multicomponent Synthesis of β-Amino Boronic Acids as β-Lactamase Inhibitors

Antibiotics (Basel), 2020-05, Vol.9 (5), p.249

2020

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Total Synthesis of (−)‐Cannabidiol‐C4

European journal of organic chemistry, 2022-06, Vol.2022 (22), p.n/a

2022

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Revealing Non-covalent Interactions in Molecular Crystals through Their Experimental Electron Densities

Chemistry : a European journal, 2012-11, Vol.18 (48), p.15523-15536

2012

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Dynamic simulation of liquid molecular nanoclusters: structure, stability and quantification of internal (pseudo)symmetries

New journal of chemistry, 2019-01, Vol.43 (5), p.277-284

2019

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Spin density accuracy and distribution in azido Cu(II) complexes: A source function analysis

Journal of computational chemistry, 2018-04, Vol.39 (10), p.587-603

2018

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Palladium‐Catalyzed/Mn(OAc)3‐Mediated 1,2‐Diazidation and 1,2‐Acetoxy/Hydroxylation of N‐Allyl Sulfonamides

Advanced synthesis & catalysis, 2024-06, Vol.366 (11), p.2477-2482

2024

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Exploiting Enantiopure β‐Amino Boronic Acids in Isocyanide‐Based Multicomponent Reactions

European journal of organic chemistry, 2022-07, Vol.2022 (25), p.n/a

2022

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Enantio‐ and Regioselective Palladium(II)‐Catalyzed Dioxygenation of (Aza‐)Alkenols

Angewandte Chemie International Edition, 2021-09, Vol.60 (40), p.21723-21727

International ed. in English, 2021

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Accurate experimental characterization of the labile N–Cl bond in N -chloro- N ′-( p -fluorophenyl)-benzamidine crystal at 17.5 K

CrystEngComm, 2022-09, Vol.24 (35), p.6215-6225

2022

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Highly diastereoselective entry to chiral oxindole-based β-amino boronic acids and spiro derivatives

Organic & biomolecular chemistry, 2021-09, Vol.19 (33), p.7211-7216

2021

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Molecular dynamics simulation of organic crystals: introducing the CLP‐dyncry environment

Spin Density Topology

Two-component organic crystals without hydrogen bonding: structure and intermolecular interactions in bimolecular stacking

Iodoamination of Alkenyl Sulfonamides by Potassium Iodide and Hydrogen Peroxide in Aqueous Medium

Anharmonic Thermal Motion Modelling in the Experimental XRD Charge Density Determination of 1-Methyluracil at T = 23 K

Unexpected chiral vicinal tetrasubstituted diamines via borylcopper-mediated homocoupling of isatin imines

Stereodivergent Diversity‐Oriented Synthesis: Exploiting the Versatility of 2‐Piperidine Ethanol

Design and synthesis of constrained bicyclic molecules as candidate inhibitors of influenza A neuraminidase

Structure–Activity Relationships of Hexahydrocyclopenta[c]quinoline Derivatives as Allosteric Inhibitors of CDK2 and EGFR

Molecular dynamics investigation of benzoic acid in confined spaces

Crystal structure or chemical composition of salt–sugar‐based metal–organic frameworks: what are the nonlinear optical properties due to?

Building Blocks of Crystal Engineering: A Large-Database Study of the Intermolecular Approach between C–H Donor Groups and O, N, Cl, or F Acceptors in Organic Crystals

Molecular dynamics simulation of organic materials: structure, potentials and the MiCMoS computer platform

Mining the Cambridge Database for theoretical chemistry. Mi-LJC: a new set of Lennard-Jones-Coulomb atom-atom potentials for the computer simulation of organic condensed matter

Unravelling the Chemistry of the [Cu(4,7-Dichloroquinoline)2Br2]2 Dimeric Complex through Structural Analysis: A Borderline Ligand Field Case

Isonitrile-Based Multicomponent Synthesis of β-Amino Boronic Acids as β-Lactamase Inhibitors

Total Synthesis of (−)‐Cannabidiol‐C4

Revealing Non-covalent Interactions in Molecular Crystals through Their Experimental Electron Densities

Dynamic simulation of liquid molecular nanoclusters: structure, stability and quantification of internal (pseudo)symmetries

Spin density accuracy and distribution in azido Cu(II) complexes: A source function analysis

Palladium‐Catalyzed/Mn(OAc)3‐Mediated 1,2‐Diazidation and 1,2‐Acetoxy/Hydroxylation of N‐Allyl Sulfonamides

Exploiting Enantiopure β‐Amino Boronic Acids in Isocyanide‐Based Multicomponent Reactions

Enantio‐ and Regioselective Palladium(II)‐Catalyzed Dioxygenation of (Aza‐)Alkenols

Accurate experimental characterization of the labile N–Cl bond in N -chloro- N ′-( p -fluorophenyl)-benzamidine crystal at 17.5 K

Highly diastereoselective entry to chiral oxindole-based β-amino boronic acids and spiro derivatives

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