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1.
CREST-A program for the exploration of low-energy molecular chemical space.
J Chem Phys
; 160(11)2024 Mar 21.
Article
in English
| MEDLINE | ID: mdl-38511658
2.
Computer-aided simulation of infrared spectra of ethanol conformations in gas, liquid and in CCl4 solution.
J Comput Chem
; 43(4): 279-288, 2022 02 05.
Article
in English
| MEDLINE | ID: mdl-34846764
3.
Hydrocarbon Macrocycle Conformer Ensembles and 13 C-NMR Spectra.
Angew Chem Int Ed Engl
; 61(14): e202113905, 2022 03 28.
Article
in English
| MEDLINE | ID: mdl-35099097
4.
Automated Quantum Chemistry-Based Calculation of Optical Rotation for Large Flexible Molecules.
J Org Chem
; 86(21): 15522-15531, 2021 11 05.
Article
in English
| MEDLINE | ID: mdl-34612629
5.
Efficient Quantum Chemical Calculation of Structure Ensembles and Free Energies for Nonrigid Molecules.
J Phys Chem A
; 125(19): 4039-4054, 2021 May 20.
Article
in English
| MEDLINE | ID: mdl-33688730
6.
Oxidation Under Reductive Conditions: From Benzylic Ethers to Acetals with Perfect Atom-Economy by Titanocene(III) Catalysis.
Angew Chem Int Ed Engl
; 60(10): 5482-5488, 2021 Mar 01.
Article
in English
| MEDLINE | ID: mdl-33245820
7.
Influencing the Self-Sorting Behavior of [2.2]Paracyclophane-Based Ligands by Introducing Isostructural Binding Motifs.
Chemistry
; 26(15): 3335-3347, 2020 Mar 12.
Article
in English
| MEDLINE | ID: mdl-31815311
8.
Automated exploration of the low-energy chemical space with fast quantum chemical methods.
Phys Chem Chem Phys
; 22(14): 7169-7192, 2020 Apr 14.
Article
in English
| MEDLINE | ID: mdl-32073075
9.
Benchmark Study of Electrochemical Redox Potentials Calculated with Semiempirical and DFT Methods.
J Phys Chem A
; 124(35): 7166-7176, 2020 Sep 03.
Article
in English
| MEDLINE | ID: mdl-32786975
10.
The first microsolvation step for furans: New experiments and benchmarking strategies.
J Chem Phys
; 152(16): 164303, 2020 Apr 30.
Article
in English
| MEDLINE | ID: mdl-32357787
11.
The Chiral Trimer and a Metastable Chiral Dimer of Achiral Hexafluoroisopropanol: A Multi-Messenger Study.
Angew Chem Int Ed Engl
; 58(15): 5080-5084, 2019 Apr 01.
Article
in English
| MEDLINE | ID: mdl-30767337
12.
Raising the Bar in Aromatic Donor-Acceptor Interactions with Cyclic Trinuclear Gold(I) Complexes as Strong π-Donors.
J Am Chem Soc
; 140(51): 17932-17944, 2018 12 26.
Article
in English
| MEDLINE | ID: mdl-30477299
13.
The furan microsolvation blind challenge for quantum chemical methods: First steps.
J Chem Phys
; 148(1): 014301, 2018 Jan 07.
Article
in English
| MEDLINE | ID: mdl-29306273
14.
Synthesis of 1,3-Amino Alcohols by Hydroxy-Directed Aziridination and Aziridine Hydrosilylation.
Angew Chem Int Ed Engl
; 57(41): 13528-13532, 2018 10 08.
Article
in English
| MEDLINE | ID: mdl-30144271
15.
SN 2 Reactions at Tertiary Carbon Centers in Epoxides.
Angew Chem Int Ed Engl
; 56(33): 9719-9722, 2017 08 07.
Article
in English
| MEDLINE | ID: mdl-28608622
16.
Donor-acceptor interactions between cyclic trinuclear pyridinate gold(i)-complexes and electron-poor guests: nature and energetics of guest-binding and templating on graphite.
Chem Sci
; 9(14): 3477-3483, 2018 Apr 14.
Article
in English
| MEDLINE | ID: mdl-29780477
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