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Efficient structural and energetic screening of fullerene encapsulation in a large supramolecular double decker macrocycle

Journal of the Serbian Chemical Society, 2019, Vol.84 (8), p.837-844

2019

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CREST—A program for the exploration of low-energy molecular chemical space

The Journal of chemical physics, 2024-03, Vol.160 (11)

2024

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Automated exploration of the low-energy chemical space with fast quantum chemical methods

Physical chemistry chemical physics : PCCP, 2020-04, Vol.22 (14), p.7169-7192

2020

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Influencing the Self‐Sorting Behavior of [2.2]Paracyclophane‐Based Ligands by Introducing Isostructural Binding Motifs

Chemistry : a European journal, 2020-03, Vol.26 (15), p.3335-3347

2020

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The furan microsolvation blind challenge for quantum chemical methods: First steps

The Journal of chemical physics, 2018-01, Vol.148 (1), p.014301-014301

2018

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Donor-acceptor interactions between cyclic trinuclear pyridinate gold(i)-complexes and electron-poor guests: nature and energetics of guest-binding and templating on graphite

Chemical science (Cambridge), 2018, Vol.9 (14), p.3477-3483

2018

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Hydrocarbon Macrocycle Conformer Ensembles and 13 C-NMR Spectra

Angewandte Chemie (International ed.), 2022-03, Vol.61 (14), p.e202113905-e202113905

2022

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Automated Quantum Chemistry-Based Calculation of Optical Rotation for Large Flexible Molecules

Journal of organic chemistry, 2021-11, Vol.86 (21), p.15522-15531

2021

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Efficient Quantum Chemical Calculation of Structure Ensembles and Free Energies for Nonrigid Molecules

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2021-05, Vol.125 (19), p.4039-4054

2021

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Benchmark Study of Electrochemical Redox Potentials Calculated with Semiempirical and DFT Methods

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2020-09, Vol.124 (35), p.7166-7176

2020

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Hydrocarbon Macrocycle Conformer Ensembles and 13 C‐NMR Spectra

Angewandte Chemie, 2022-03, Vol.134 (14)

2022

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Raising the Bar in Aromatic Donor–Acceptor Interactions with Cyclic Trinuclear Gold(I) Complexes as Strong π‑Donors

Journal of the American Chemical Society, 2018-12, Vol.140 (51), p.17932-17944

2018

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Oxidation Under Reductive Conditions: From Benzylic Ethers to Acetals with Perfect Atom‐Economy by Titanocene(III) Catalysis

Angewandte Chemie (International ed.), 2021-03, Vol.60 (10), p.5482-5488

International ed. in English, 2021

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Computer‐aided simulation of infrared spectra of ethanol conformations in gas, liquid and in CCl4 solution

Journal of computational chemistry, 2022-02, Vol.43 (4), p.279-288

2022

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The Chiral Trimer and a Metastable Chiral Dimer of Achiral Hexafluoroisopropanol: A Multi‐Messenger Study

Angewandte Chemie (International ed.), 2019-04, Vol.58 (15), p.5080-5084

International ed. in English, 2019

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Oxidation Under Reductive Conditions: From Benzylic Ethers to Acetals with Perfect Atom‐Economy by Titanocene(III) Catalysis

Angewandte Chemie, 2021-03, Vol.133 (10), p.5542-5548

2021

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Computer-aided simulation of infrared spectra of ethanol conformations in gas, liquid and in CCl 4 solution

Journal of computational chemistry, 2022-02, Vol.43 (4), p.279-288

2022

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Synthesis of 1,3‐Amino Alcohols by Hydroxy‐Directed Aziridination and Aziridine Hydrosilylation

Angewandte Chemie (International ed.), 2018-10, Vol.57 (41), p.13528-13532

International ed. in English, 2018

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Thermodynamics of H + /H • /H – /e – Transfer from [CpV(CO) 3 H] − : Comparisons to the Isoelectronic CpCr(CO) 3 H

Organometallics, 2019-11, Vol.38 (21), p.4319-4328

2019

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S N 2 Reactions at Tertiary Carbon Centers in Epoxides

Angewandte Chemie International Edition, 2017-08, Vol.56 (33), p.9719-9722

2017

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Thermodynamics of H+/H•/H–/e– Transfer from [CpV(CO)3H]−: Comparisons to the Isoelectronic CpCr(CO)3H

Organometallics, 2019-11, Vol.38 (21), p.4319-4328

2019

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Donor-acceptor interactions between cyclic trinuclear pyridinate gold(i)-complexes and electron-poor guests: nature and energetics of guest-binding and templating on graphiteElectronic supplementary information (ESI) available: Synthetic manipulations, details on NMR titration experiments, stability study on 1b, NMR and UV/vis absorption spectra, details on quantum chemical calculations and STM measurements. See DOI: 10.1039/c7sc05355j

2018-04

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Donor–acceptor interactions between cyclic trinuclear pyridinate gold(i)-complexes and electron-poor guests: nature and energetics of guest-binding and templating on graphite† †Electronic supplementary information (ESI) available: Synthetic manipulations, details on NMR titration experiments, stability study on 1b, NMR and UV/vis absorption spectra, details on quantum chemical calculations and STM measurements. See DOI: 10.1039/c7sc05355j

Chemical science (Cambridge), 2018-03, Vol.9 (14), p.3477-3483

2018

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Synthesis of 1,3‐Amino Alcohols by Hydroxy‐Directed Aziridination and Aziridine Hydrosilylation

Angewandte Chemie, 2018-10, Vol.130 (41), p.13716-13720

2018

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Efficient structural and energetic screening of fullerene encapsulation in a large supramolecular double decker macrocycle

CREST—A program for the exploration of low-energy molecular chemical space

Automated exploration of the low-energy chemical space with fast quantum chemical methods

Influencing the Self‐Sorting Behavior of [2.2]Paracyclophane‐Based Ligands by Introducing Isostructural Binding Motifs

The furan microsolvation blind challenge for quantum chemical methods: First steps

Donor-acceptor interactions between cyclic trinuclear pyridinate gold(i)-complexes and electron-poor guests: nature and energetics of guest-binding and templating on graphite

Hydrocarbon Macrocycle Conformer Ensembles and 13 C-NMR Spectra

Automated Quantum Chemistry-Based Calculation of Optical Rotation for Large Flexible Molecules

Efficient Quantum Chemical Calculation of Structure Ensembles and Free Energies for Nonrigid Molecules

Benchmark Study of Electrochemical Redox Potentials Calculated with Semiempirical and DFT Methods

Hydrocarbon Macrocycle Conformer Ensembles and 13 C‐NMR Spectra

Raising the Bar in Aromatic Donor–Acceptor Interactions with Cyclic Trinuclear Gold(I) Complexes as Strong π‑Donors

Oxidation Under Reductive Conditions: From Benzylic Ethers to Acetals with Perfect Atom‐Economy by Titanocene(III) Catalysis

Computer‐aided simulation of infrared spectra of ethanol conformations in gas, liquid and in CCl4 solution

The Chiral Trimer and a Metastable Chiral Dimer of Achiral Hexafluoroisopropanol: A Multi‐Messenger Study

Oxidation Under Reductive Conditions: From Benzylic Ethers to Acetals with Perfect Atom‐Economy by Titanocene(III) Catalysis

Computer-aided simulation of infrared spectra of ethanol conformations in gas, liquid and in CCl 4 solution

Synthesis of 1,3‐Amino Alcohols by Hydroxy‐Directed Aziridination and Aziridine Hydrosilylation

Thermodynamics of H + /H • /H – /e – Transfer from [CpV(CO) 3 H] − : Comparisons to the Isoelectronic CpCr(CO) 3 H

S N 2 Reactions at Tertiary Carbon Centers in Epoxides

Thermodynamics of H+/H•/H–/e– Transfer from [CpV(CO)3H]−: Comparisons to the Isoelectronic CpCr(CO)3H

The first microsolvation step for furans: New experiments and benchmarking strategies

Synthesis of 1,3‐Amino Alcohols by Hydroxy‐Directed Aziridination and Aziridine Hydrosilylation

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