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Items: 1 to 20 of 190

1.

Implementing the mechanical force into the conceptual DFT framework: understanding and predicting molecular mechanochemical properties.

Bettens T, Alonso M, Geerlings P, De Proft F.

Phys Chem Chem Phys. 2019 Apr 3;21(14):7378-7388. doi: 10.1039/c8cp07349j.

PMID:
30901012
2.

Protein Intake Falls below 0.6 g•kg-1•d-1 in Healthy, Older Patients Admitted for Elective Hip or Knee Arthroplasty.

Weijzen MEG, Kouw IWK, Verschuren AAJ, Muyters R, Geurts JA, Emans PJ, Geerlings P, Verdijk LB, van Loon LJC.

J Nutr Health Aging. 2019;23(3):299-305. doi: /10.1007/s12603-019-1157-2.

3.

Diradical Character as a Guiding Principle for the Insightful Design of Molecular Nanowires with an Increasing Conductance with Length.

Stuyver T, Zeng T, Tsuji Y, Geerlings P, De Proft F.

Nano Lett. 2018 Nov 14;18(11):7298-7304. doi: 10.1021/acs.nanolett.8b03503. Epub 2018 Oct 25.

PMID:
30346793
4.

Aromaticity as a Guiding Concept for Spectroscopic Features and Nonlinear Optical Properties of Porphyrinoids.

Woller T, Geerlings P, De Proft F, Champagne B, Alonso M.

Molecules. 2018 Jun 1;23(6). pii: E1333. doi: 10.3390/molecules23061333.

5.

Exploring Chemical Space with Alchemical Derivatives: BN-Simultaneous Substitution Patterns in C60.

Balawender R, Lesiuk M, De Proft F, Geerlings P.

J Chem Theory Comput. 2018 Feb 13;14(2):1154-1168. doi: 10.1021/acs.jctc.7b01114. Epub 2018 Jan 31.

PMID:
29300479
6.

Conductance Switching in Expanded Porphyrins through Aromaticity and Topology Changes.

Stuyver T, Perrin M, Geerlings P, De Proft F, Alonso M.

J Am Chem Soc. 2018 Jan 31;140(4):1313-1326. doi: 10.1021/jacs.7b09464. Epub 2018 Jan 22.

PMID:
29291371
7.

Heterolytic Splitting of Molecular Hydrogen by Frustrated and Classical Lewis Pairs: A Unified Reactivity Concept.

Skara G, De Vleeschouwer F, Geerlings P, De Proft F, Pinter B.

Sci Rep. 2017 Nov 22;7(1):16024. doi: 10.1038/s41598-017-16244-1.

8.

Characterization of chalcogen bonding interactions via an in-depth conceptual quantum chemical analysis.

De Vleeschouwer F, Denayer M, Pinter B, Geerlings P, De Proft F.

J Comput Chem. 2018 Apr 15;39(10):557-572. doi: 10.1002/jcc.25099. Epub 2017 Nov 10.

PMID:
29125203
9.

Conceptual Insights into DFT Spin-State Energetics of Octahedral Transition-Metal Complexes through a Density Difference Analysis.

Pinter B, Chankisjijev A, Geerlings P, Harvey JN, De Proft F.

Chemistry. 2018 Apr 6;24(20):5281-5292. doi: 10.1002/chem.201704657. Epub 2017 Dec 27.

PMID:
29114944
10.

Chemical transferability of functional groups follows from the nearsightedness of electronic matter.

Fias S, Heidar-Zadeh F, Geerlings P, Ayers PW.

Proc Natl Acad Sci U S A. 2017 Oct 31;114(44):11633-11638. doi: 10.1073/pnas.1615053114. Epub 2017 Oct 16.

11.

Exploring Electrical Currents through Nanographenes: Visualization and Tuning of the through-Bond Transmission Paths.

Stuyver T, Blotwijk N, Fias S, Geerlings P, De Proft F.

Chemphyschem. 2017 Nov 3;18(21):3012-3022. doi: 10.1002/cphc.201700874. Epub 2017 Oct 13.

PMID:
28815828
12.

Molecular dynamics simulations of the structure and the morphology of graphene/polymer nanocomposites.

Güryel S, Walker M, Geerlings P, De Proft F, Wilson MR.

Phys Chem Chem Phys. 2017 May 24;19(20):12959-12969. doi: 10.1039/c7cp01552f.

PMID:
28480914
13.

Aromatic sulfonation with sulfur trioxide: mechanism and kinetic model.

Moors SLC, Deraet X, Van Assche G, Geerlings P, De Proft F.

Chem Sci. 2017 Jan 1;8(1):680-688. doi: 10.1039/c6sc03500k. Epub 2016 Sep 12.

14.

A computational study on the role of noncovalent interactions in the stability of polymer/graphene nanocomposites.

Güryel S, Alonso M, Hajgató B, Dauphin Y, Van Lier G, Geerlings P, De Proft F.

J Mol Model. 2017 Feb;23(2):43. doi: 10.1007/s00894-017-3214-2. Epub 2017 Feb 2.

PMID:
28154980
15.

Understanding the molecular switching properties of octaphyrins.

Woller T, Contreras-García J, Geerlings P, De Proft F, Alonso M.

Phys Chem Chem Phys. 2016 Apr 28;18(17):11885-900. doi: 10.1039/c5cp07413d.

PMID:
26924378
16.

Molecular Property Optimizations with Boundary Conditions through the Best First Search Scheme.

De Vleeschouwer F, Geerlings P, De Proft F.

Chemphyschem. 2016 May 18;17(10):1414-24. doi: 10.1002/cphc.201501189. Epub 2016 Mar 22.

PMID:
26910592
17.

Influence of Solvation and Dynamics on the Mechanism and Kinetics of Nucleophilic Aromatic Substitution Reactions in Liquid Ammonia.

Moors SL, Brigou B, Hertsen D, Pinter B, Geerlings P, Van Speybroeck V, Catak S, De Proft F.

J Org Chem. 2016 Feb 19;81(4):1635-44. doi: 10.1021/acs.joc.5b02794. Epub 2016 Feb 5.

PMID:
26800020
18.

Metalated Hexaphyrins: From Understanding to Rational Design.

Alonso M, Pinter B, Geerlings P, De Proft F.

Chemistry. 2015 Dec 1;21(49):17631-8. doi: 10.1002/chem.201502894. Epub 2015 Oct 14.

PMID:
26462865
19.

Revealing the thermodynamic driving force for ligand-based reductions in quinoids; conceptual rules for designing redox active and non-innocent ligands.

Skara G, Pinter B, Geerlings P, De Proft F.

Chem Sci. 2015 Jul 1;6(7):4109-4117. doi: 10.1039/c5sc01140j. Epub 2015 May 1.

20.

Investigation of electron density changes at the onset of a chemical reaction using the state-specific dual descriptor from conceptual density functional theory.

De Proft F, Forquet V, Ourri B, Chermette H, Geerlings P, Morell C.

Phys Chem Chem Phys. 2015 Apr 14;17(14):9359-68. doi: 10.1039/c4cp05454g. Epub 2015 Mar 11.

PMID:
25760399

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