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Innentitelbild: Controlled Generation of 9‐Boratriptycene by Lewis Adduct Dissociation: Accessing a Non‐Planar Triarylborane (Angew. Chem. 30/2020).
- Published in:
- Angewandte Chemie, 2020, v. 132, n. 30, p. 12322, doi. 10.1002/ange.202007536
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- Publication type:
- Article
Controlled Generation of 9‐Boratriptycene by Lewis Adduct Dissociation: Accessing a Non‐Planar Triarylborane.
- Published in:
- Angewandte Chemie, 2020, v. 132, n. 30, p. 12502, doi. 10.1002/ange.202003119
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- Publication type:
- Article
Pushing the Lewis Acidity Boundaries of Boron Compounds With Non‐Planar Triarylboranes Derived from Triptycenes.
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- Angewandte Chemie, 2019, v. 131, n. 47, p. 17045, doi. 10.1002/ange.201910908
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- Publication type:
- Article
Cover Feature: Frustrated Lewis pair‐catalyzed hydrogenation of unactivated alkenes with sterically hindered 9‐phosphatriptycenes (ChemCatChem 13/2022).
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- ChemCatChem, 2022, v. 14, n. 13, p. 1, doi. 10.1002/cctc.202200707
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- Publication type:
- Article
Frustrated Lewis pair‐catalyzed hydrogenation of unactivated alkenes with sterically hindered 9‐phosphatriptycenes.
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- ChemCatChem, 2022, v. 14, n. 13, p. 1, doi. 10.1002/cctc.202200294
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- Publication type:
- Article
Tuning Nonlinear Optical Properties by Altering the Diradical and Charge-Transfer Characteristics of Chichibabin's Hydrocarbon Derivatives.
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- ChemPhysChem, 2017, v. 18, n. 1, p. 142, doi. 10.1002/cphc.201601226
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- Publication type:
- Article
Synthetic, Optical and Theoretical Study of Alternating Ethylenedioxythiophene-Pyridine Oligomers: Evolution from Planar Conjugated to Helicoidal Structure towards a Chiral Configuration.
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- ChemPhysChem, 2016, v. 17, n. 24, p. 4090, doi. 10.1002/cphc.201601057
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- Article
Modeling of Structural, Energetic, and Dynamic Properties of Few-Atom Silver Clusters Embedded in Polynucleotide Strands by Using Molecular Dynamics.
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- ChemPhysChem, 2015, v. 16, n. 2, p. 360, doi. 10.1002/cphc.201402632
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- Article
A Multistate pH-Triggered Nonlinear Optical Switch.
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- ChemPhysChem, 2014, v. 15, n. 11, p. 2221, doi. 10.1002/cphc.201402190
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- Publication type:
- Article
Vibrational Sum-Frequency Generation Activity of a 2,4-Dinitrophenyl Phospholipid Hybrid Bilayer: Retrieving Orientational Parameters from a DFT Analysis of Experimental Data.
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- ChemPhysChem, 2013, v. 14, n. 6, p. 1227, doi. 10.1002/cphc.201201063
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- Publication type:
- Article
Effects of the Nature and Length of the π-Conjugated Bridge on the Second-Order Nonlinear Optical Responses of Push-Pull Molecules Including 4,5-Dicyanoimidazole and Their Protonated Forms.
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- ChemPhysChem, 2011, v. 12, n. 17, p. 3245, doi. 10.1002/cphc.201100299
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- Publication type:
- Article
Open-Shell Characters and Second Hyperpolarizabilities of One-Dimensional Graphene Nanoflakes Composed of Trigonal Graphene Units.
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- ChemPhysChem, 2011, v. 12, n. 9, p. 1697, doi. 10.1002/cphc.201001089
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- Publication type:
- Article
Orientational Analysis of Dodecanethiol and p-Nitrothiophenol SAMs on Metals with Polarisation-Dependent SFG Spectroscopy.
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- ChemPhysChem, 2010, v. 11, n. 3, p. 607, doi. 10.1002/cphc.200900733
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- Publication type:
- Article
Theoretical Simulation of Vibrational Sum-Frequency Generation Spectra from Density Functional Theory: Application to p-Nitrothiophenol and 2,4-Dinitroaniline.
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- ChemPhysChem, 2009, v. 10, n. 12, p. 2132, doi. 10.1002/cphc.200900184
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- Publication type:
- Article
Resonance Raman Spectra and Raman Excitation Profiles of Rhodamine 6G from Time-Dependent Density Functional Theory.
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- ChemPhysChem, 2008, v. 9, n. 12, p. 1667, doi. 10.1002/cphc.200800253
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- Article
Theoretical Determination of the Vibrational Raman Optical Activity Signatures of Helical Polypropylene Chains.
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- ChemPhysChem, 2006, v. 7, n. 11, p. 2366, doi. 10.1002/cphc.200600451
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- Publication type:
- Article
A Joint Theoretical–Experimental Investigation of the Faraday Effect in Benzene, Toluene, and p-Xylene.
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- ChemPhysChem, 2006, v. 7, n. 8, p. 1654, doi. 10.1002/cphc.200600221
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- Publication type:
- Article
Theoretical Design of Substituted Tetrathia-[7]-Helicenes with Large Second-Order Nonlinear Optical Responses.
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- ChemPhysChem, 2004, v. 5, n. 9, p. 1438, doi. 10.1002/cphc.200400225
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- Publication type:
- Article
Diradical character dependence of third-harmonic generation spectra in open-shell singlet systems.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2015, v. 134, n. 3, p. 1, doi. 10.1007/s00214-015-1618-6
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- Publication type:
- Article
Theoretical chemistry in Belgium.
- Published in:
- 2013
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- Publication type:
- Editorial
Implementation in the Pyvib2 program of the localized mode method and application to a helicene.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2012, v. 131, n. 11, p. 1, doi. 10.1007/s00214-012-1284-x
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- Publication type:
- Article
(Hyper)polarizability density analysis for open-shell molecular systems based on natural orbitals and occupation numbers.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2011, v. 130, n. 4-6, p. 711, doi. 10.1007/s00214-010-0871-y
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- Publication type:
- Article
A joint theoretical and experimental investigation on the <sup>13</sup>C and <sup>1</sup>H NMR chemical shifts of coumarin derivatives.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2010, v. 125, n. 3-6, p. 461, doi. 10.1007/s00214-009-0625-x
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- Publication type:
- Article
Ab initio investigation of the vibrational hyper-Raman spectra of ethylene, ethane, and dimethyl ether.
- Published in:
- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2004, v. 111, n. 2-6, p. 390, doi. 10.1007/s00214-003-0529-0
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- Publication type:
- Article
Cover Feature: Second Harmonic Generation Signatures of Supramolecular Assemblies Based on Amide Moieties (ChemPhysChem 13/2023).
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- ChemPhysChem, 2023, v. 24, n. 13, p. 1, doi. 10.1002/cphc.202300395
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- Publication type:
- Article
Second Harmonic Generation Signatures of Supramolecular Assemblies Based on Amide Moieties.
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- ChemPhysChem, 2023, v. 24, n. 13, p. 1, doi. 10.1002/cphc.202300150
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- Publication type:
- Article
Cover Feature: Rational Development of a Metal‐Free Bifunctional System for the C−H Activation of Methane: A Density Functional Theory Investigation (ChemPhysChem 19/2021).
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- ChemPhysChem, 2021, v. 22, n. 19, p. 1936, doi. 10.1002/cphc.202100689
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- Publication type:
- Article
Rational Development of a Metal‐Free Bifunctional System for the C−H Activation of Methane: A Density Functional Theory Investigation.
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- ChemPhysChem, 2021, v. 22, n. 19, p. 1958, doi. 10.1002/cphc.202100527
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- Publication type:
- Article
Heavy‐Atom‐Free Bay‐Substituted Perylene Diimide Donor‐Acceptor Photosensitizers.
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- ChemPhysChem, 2021, v. 22, n. 14, p. 1488, doi. 10.1002/cphc.202100269
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- Publication type:
- Article
Front Cover: Periodic DFT Study of the Effects of Co‐Crystallization on a N‐Salicylideneaniline Molecular Switch (ChemPhysChem 19/2019).
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- ChemPhysChem, 2019, v. 20, n. 19, p. 2398, doi. 10.1002/cphc.201900886
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- Publication type:
- Article
Periodic DFT Study of the Effects of Co‐Crystallization on a N‐Salicylideneaniline Molecular Switch.
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- ChemPhysChem, 2019, v. 20, n. 19, p. 2402, doi. 10.1002/cphc.201900885
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- Publication type:
- Article
Periodic DFT Study of the Effects of Co‐Crystallization on a N‐Salicylideneaniline Molecular Switch.
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- ChemPhysChem, 2019, v. 20, n. 19, p. 2434, doi. 10.1002/cphc.201900463
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- Publication type:
- Article
Tuning Electronic and Morphological Properties for High‐Performance Wavelength‐Selective Organic Near‐Infrared Cavity Photodetectors.
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- 2022
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- Correction Notice
Tuning Electronic and Morphological Properties for High‐Performance Wavelength‐Selective Organic Near‐Infrared Cavity Photodetectors.
- Published in:
- Advanced Functional Materials, 2022, v. 32, n. 9, p. 1, doi. 10.1002/adfm.202108146
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- Publication type:
- Article
Fourier Space Uncoupled Hartree-Fock Polarizabilities of One-Dimensionally Periodic Systems. Polyethylene and Polysilane Revisited.
- Published in:
- Zeitschrift für Physikalische Chemie, 2016, v. 230, n. 5-7, p. 589, doi. 10.1515/zpch-2015-0741
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- Publication type:
- Article
Front Cover: Investigation of the Second Harmonic Generation at the Water–Vacuum Interface by Using Multi‐Scale Modeling Methods (ChemistryOpen 1/2023).
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- ChemistryOpen, 2023, v. 12, n. 1, p. 1, doi. 10.1002/open.202200249
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- Publication type:
- Article
Investigation of the Second Harmonic Generation at the Water–Vacuum Interface by Using Multi‐Scale Modeling Methods.
- Published in:
- ChemistryOpen, 2023, v. 12, n. 1, p. 1, doi. 10.1002/open.202200248
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- Publication type:
- Article
Investigation of the Second Harmonic Generation at the Water–Vacuum Interface by Using Multi‐Scale Modeling Methods.
- Published in:
- ChemistryOpen, 2023, v. 12, n. 1, p. 1, doi. 10.1002/open.202200045
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- Publication type:
- Article
Effects of Empirical Dispersion Energy on the Geometrical Parameters and Relative Energy of a Salicylideneaniline Molecular Switch in the Solid State.
- Published in:
- Crystals (2073-4352), 2018, v. 8, n. 3, p. 125, doi. 10.3390/cryst8030125
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- Publication type:
- Article
Multi-State Second-Order Nonlinear Optical Switches Incorporating One to Three Benzazolo-Oxazolidine Units: A Quantum Chemistry Investigation.
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- Molecules, 2022, v. 27, n. 9, p. 2770, doi. 10.3390/molecules27092770
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- Publication type:
- Article
Simple scaling of the empirical London dispersion corrections in DFT geometry optimizations of prototypical nonlinear optical crystals.
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- International Journal of Quantum Chemistry, 2024, v. 124, n. 1, p. 1, doi. 10.1002/qua.27275
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- Publication type:
- Article
Evaluation of the molecular static and dynamic first hyperpolarizabilities.
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- International Journal of Quantum Chemistry, 2014, v. 114, n. 14, p. 900, doi. 10.1002/qua.24685
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- Publication type:
- Article
Diradicalology in third-order nonlinear optical systems: Second hyperpolarizabilities of acetylene-linked phenalenyl-based superpolyenes.
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- International Journal of Quantum Chemistry, 2013, v. 113, n. 4, p. 585, doi. 10.1002/qua.24035
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- Publication type:
- Article
Front Cover: Association of Pyramidal Boron Lewis Superacids with Pyridines: Bending 2,4,6‐Collidine with the 10‐Sulfonium‐9‐boratriptycene (Z. Anorg. Allg. Chem. 9‐10/2023).
- Published in:
- Zeitschrift für Anorganische und Allgemeine Chemie, 2023, v. 649, n. 9/10, p. 1, doi. 10.1002/zaac.202300066
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- Publication type:
- Article
Association of Pyramidal Boron Lewis Superacids with Pyridines: Bending 2,4,6‐Collidine with the 10‐Sulfonium‐9‐boratriptycene.
- Published in:
- Zeitschrift für Anorganische und Allgemeine Chemie, 2023, v. 649, n. 9/10, p. 1, doi. 10.1002/zaac.202300009
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- Publication type:
- Article
Frontispiece: Evaluation of Aromaticity for Open‐Shell Singlet Dicyclopenta‐Fused Acenes and Polyacenes Based on a Magnetically Induced Current.
- Published in:
- Chemistry - A European Journal, 2018, v. 24, n. 51, p. 1, doi. 10.1002/chem.201885165
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- Publication type:
- Article
Evaluation of Aromaticity for Open‐Shell Singlet Dicyclopenta‐Fused Acenes and Polyacenes Based on a Magnetically Induced Current.
- Published in:
- Chemistry - A European Journal, 2018, v. 24, n. 51, p. 13457, doi. 10.1002/chem.201802696
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- Publication type:
- Article
Reactivity and Steric Parameters from 2D to 3D Bulky Pyridines: Increasing Steric Demand at Nitrogen with Chiral Azatriptycenes.
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- Angewandte Chemie, 2024, v. 136, n. 32, p. 1, doi. 10.1002/ange.202407503
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- Publication type:
- Article
Electrochemically‐Switched 2nd Order Non‐Linear Optical Response in an Arylimido‐Polyoxometalate with High Contrast and Cyclability.
- Published in:
- Angewandte Chemie, 2023, v. 135, n. 5, p. 1, doi. 10.1002/ange.202215537
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- Publication type:
- Article
Taming the Lewis Superacidity of Non‐Planar Boranes: C−H Bond Activation and Non‐Classical Binding Modes at Boron.
- Published in:
- Angewandte Chemie, 2022, v. 134, n. 7, p. 1, doi. 10.1002/ange.202112342
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- Publication type:
- Article