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Bernd Engels, Ph.D. - Publications

Affiliations: 
Rheinische Friedrich-Wilhelms-Universität Bonn, Bonn, Nordrhein-Westfalen, Germany 
 1999- Institut für Physicalische und Theoretische Chemie Fakultat für Chemie und Pharmazie, Julius-Maximilans-Universität Würzburg 
Area:
Theoretical Chemistry focused in Medicinal/Biological Chemistry, Materials Science and Method Development
Website:
http://www.phys-chemie.uni-wuerzburg.de/en/labs/engels-tc/home/
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Year Citation  Score
2023 Müller P, Meta M, Meidner JL, Schwickert M, Meyr J, Schwickert K, Kersten C, Zimmer C, Hammerschmidt SJ, Frey A, Lahu A, de la Hoz-Rodríguez S, Agost-Beltrán L, Rodríguez S, Diemer K, ... ... Engels B, et al. Investigation of the Compatibility between Warheads and Peptidomimetic Sequences of Protease Inhibitors-A Comprehensive Reactivity and Selectivity Study. International Journal of Molecular Sciences. 24. PMID 37108388 DOI: 10.3390/ijms24087226  0.47
2022 Schürger P, Schaupp T, Kaiser D, Engels B, Engel V. Wave packet dynamics in an harmonic potential disturbed by disorder: Entropy, uncertainty, and vibrational revivals. The Journal of Chemical Physics. 156: 054303. PMID 35135254 DOI: 10.1063/5.0079938  0.453
2022 Hauschildt SJ, Wu Z, Uersfeld D, Schmid P, Götz C, Engel V, Engels B, Müllen K, Basché T. Excitation localization in a trimeric perylenediimide macrocycle: Synthesis, theory, and single molecule spectroscopy. The Journal of Chemical Physics. 156: 044304. PMID 35105089 DOI: 10.1063/5.0077676  0.532
2022 Barthels F, Meyr J, Hammerschmidt SJ, Marciniak T, Räder HJ, Ziebuhr W, Engels B, Schirmeister T. 2-Sulfonylpyrimidines as Privileged Warheads for the Development of Sortase A Inhibitors. Frontiers in Molecular Biosciences. 8: 804970. PMID 35047562 DOI: 10.3389/fmolb.2021.804970  0.526
2021 Jung S, Fuchs N, Johe P, Wagner A, Diehl E, Yuliani T, Zimmer C, Barthels F, Zimmermann RA, Klein P, Waigel W, Meyr J, Opatz T, Tenzer S, Distler U, ... ... Engels B, et al. Fluorovinylsulfones and -Sulfonates as Potent Covalent Reversible Inhibitors of the Trypanosomal Cysteine Protease Rhodesain: Structure-Activity Relationship, Inhibition Mechanism, Metabolism, and In Vivo Studies. Journal of Medicinal Chemistry. PMID 34378914 DOI: 10.1021/acs.jmedchem.1c01002  0.608
2021 Schmid P, Fantuzzi F, Klopf J, Schröder NB, Dewhurst RD, Braunschweig H, Engel V, Engels B. Twisting versus Delocalization in CAAC- and NHC-Stabilized Boron-Based Biradicals: The Roles of Sterics and Electronics. Chemistry (Weinheim An Der Bergstrasse, Germany). PMID 33480456 DOI: 10.1002/chem.202005226  0.515
2020 Schmid P, Fantuzzi F, Klopf J, Schröder NB, Dewhurst RD, Braunschweig H, Engel V, Engels B. Twisting versus Delocalization in CAAC- and NHC-stabilized Boron-Based Biradicals: The Roles of Sterics and Electronics. Chemistry (Weinheim An Der Bergstrasse, Germany). PMID 33225473 DOI: 10.1002/chem.202004619  0.504
2020 Kleemiss F, Wieduwilt EK, Hupf E, Shi MW, Stewart SG, Jayatilaka D, Turner MJ, Sugimoto K, Nishibori E, Schirmeister T, Schmidt TC, Engels B, Grabowsky S. Similarities and differences between crystal and enzyme environmental effects on the electron density of drug molecules. Chemistry (Weinheim An Der Bergstrasse, Germany). PMID 33090581 DOI: 10.1002/chem.202003978  0.476
2020 Mukhopadhyay DP, Schleier D, Wirsing S, Ramler J, Kaiser D, Reusch E, Hemberger P, Preitschopf T, Krummenacher I, Engels B, Fischer I, Lichtenberg C. Methylbismuth: an organometallic bismuthinidene biradical. Chemical Science. 11: 7562-7568. PMID 32874526 DOI: 10.1039/D0Sc02410D  0.362
2020 Saalfrank C, Fantuzzi F, Kupfer T, Ritschel B, Hammond K, Krummenacher I, Bertermann R, Wirthensohn R, Finze M, Schmid P, Engel V, Engels B, Braunschweig H. cAAC-Stabilized 9,10-diboraanthracenes - acenes with open-shell singlet biradical ground states. Angewandte Chemie (International Ed. in English). PMID 32662218 DOI: 10.1002/Anie.202008206  0.588
2020 Maier J, Deutsch M, Merz J, Ye Q, Diamond O, Schilling MT, Friedrich A, Engels B, Marder TB. Highly Conjugated π-Systems Arising from Cannibalistic Hexadehydro-Diels-Alder Couplings: Cleavage of C-C Single and Triple Bonds. Chemistry (Weinheim An Der Bergstrasse, Germany). PMID 32619049 DOI: 10.1002/Chem.202002511  0.32
2020 Klein P, Barthels F, Johe P, Wagner A, Tenzer S, Distler U, Le TA, Schmid P, Engel V, Engels B, Hellmich UA, Opatz T, Schirmeister T. Naphthoquinones as Covalent Reversible Inhibitors of Cysteine Proteases-Studies on Inhibition Mechanism and Kinetics. Molecules (Basel, Switzerland). 25. PMID 32354191 DOI: 10.3390/Molecules25092064  0.725
2020 Dietschreit J, Wagner A, Le TA, Klein P, Schindelin H, Opatz T, Engels B, Hellmich U, Ochsenfeld C. Predicting 19 F NMR chemical shifts: A combined computational and experimental study of a trypasonomal oxidoreductase-inhibitor complex. Angewandte Chemie (International Ed. in English). PMID 32239740 DOI: 10.1002/Anie.202000539  0.52
2020 Klein P, Johe P, Wagner A, Jung S, Kühlborn J, Barthels F, Tenzer S, Distler U, Waigel W, Engels B, Hellmich UA, Opatz T, Schirmeister T. New Cysteine Protease Inhibitors: Electrophilic (Het)arenes and Unexpected Prodrug Identification for the Protease Rhodesain. Molecules (Basel, Switzerland). 25. PMID 32210166 DOI: 10.3390/Molecules25061451  0.656
2020 Müller U, Roos L, Frank M, Deutsch M, Hammer S, Krumrein M, Friedrich A, Marder TB, Engels B, Krueger A, Pflaum J. Role of Intermolecular Interactions in the Excited-State Photophysics of Tetracene and 2,2′-Ditetracene The Journal of Physical Chemistry C. 124: 19435-19446. DOI: 10.1021/Acs.Jpcc.0C04066  0.314
2020 Saalfrank C, Fantuzzi F, Kupfer T, Ritschel B, Hammond K, Krummenacher I, Bertermann R, Wirthensohn R, Finze M, Schmid P, Engel V, Engels B, Braunschweig H. cAAC‐stabilisierte 9,10‐Diboraanthracene – offenschalige Singulettbiradikale Angewandte Chemie. DOI: 10.1002/Ange.202008206  0.482
2019 Mellerup SK, Cui Y, Fantuzzi F, Schmid P, Goettel JT, Bélanger-Chabot G, Arrowsmith M, Krummenacher I, Ye Q, Engel V, Engels B, Braunschweig H. Lewis-Base Stabilization of the Parent Al(I) Hydride under Ambient Conditions. Journal of the American Chemical Society. PMID 31577138 DOI: 10.1021/Jacs.9B09128  0.514
2019 Flock M, Bosse L, Kaiser D, Engels B, Fischer I. A time-resolved photoelectron imaging study on isolated tolane: observation of the biradicalic A state. Physical Chemistry Chemical Physics : Pccp. 21: 13157-13164. PMID 31173002 DOI: 10.1039/C9Cp02222H  0.333
2019 Reusch E, Kaiser D, Schleier D, Buschmann R, Krüger A, Hermann T, Engels B, Fischer I, Hemberger P. Pentadiynylidene and its Methyl-Substituted Derivates: Threshold Photoelectron Spectroscopy of R1-C5-R2 Triplet Carbon Chains. The Journal of Physical Chemistry. A. PMID 30776230 DOI: 10.1021/Acs.Jpca.8B12244  0.319
2019 Wagner A, Le TA, Brennich M, Klein P, Bader N, Diehl E, Paszek D, Weickhmann AK, Dirdjaja N, Krauth-Siegel RL, Engels B, Opatz T, Schindelin H, Hellmich UA. Inhibitor-induced dimerization of an essential oxidoreductase from African Trypanosomes. Angewandte Chemie (International Ed. in English). PMID 30605929 DOI: 10.2210/Pdb6Gxy/Pdb  0.515
2019 Deissenberger A, Welz E, Drescher R, Krummenacher I, Dewhurst RD, Engels B, Braunschweig H. A New Class of Neutral Boron-Based Diradicals Spanned by a Two-Carbon-Atom Bridge. Angewandte Chemie (International Ed. in English). 58: 1842-1846. PMID 30549204 DOI: 10.1002/Anie.201813335  0.356
2019 Valentim AR, Engels B, Peyerimhoff S, Clade J, Jansen M. Study of the P(4)O(7), P(4)O(6)S, and P(4)O(6)Se Vibrational Spectra. Inorganic Chemistry. 36: 2451-2457. PMID 11669885 DOI: 10.1021/Ic961202S  0.489
2019 Wirsing S, Hänsel M, Belova V, Schreiber F, Broch K, Engels B, Tegeder P. Excited-State Dynamics in Perylene-Based Organic Semiconductor Thin Films: Theory Meets Experiment The Journal of Physical Chemistry C. 123: 27561-27572. DOI: 10.1021/Acs.Jpcc.9B07511  0.311
2019 Wagner A, Le TA, Brennich M, Klein P, Bader N, Diehl E, Paszek D, Weickhmann AK, Dirdjaja N, Krauth-Siegel RL, Engels B, Opatz T, Schindelin H, Hellmich UA. Inhibitor-induzierte Dimerisierung einer essentiellen Oxidoreduktase aus afrikanischen Trypanosomen Angewandte Chemie. 131: 3679-3683. DOI: 10.1002/Ange.201810470  0.475
2018 Liu W, Canola S, Köhn A, Engels B, Negri F, Fink RF. A model hamiltonian tuned toward high level ab initio calculations to describe the character of excitonic states in perylenebisimide aggregates. Journal of Computational Chemistry. 39: 1979-1989. PMID 30315587 DOI: 10.1002/Jcc.25374  0.358
2018 Welz E, Böhnke J, Dewhurst RD, Braunschweig H, Engels B. Unravelling the Dramatic Electro-Structural Differences Between NHC- and CAAC-Stabilized Low-Valent Main Group Species. Journal of the American Chemical Society. PMID 30180566 DOI: 10.1021/Jacs.8B07644  0.339
2018 Roy DK, Krummenacher I, Stennett TE, Lenczyk C, Thiess T, Welz E, Engels B, Braunschweig H. Selective one- and two-electron reductions of a haloborane enabled by a π-withdrawing carbene ligand. Chemical Communications (Cambridge, England). PMID 30046799 DOI: 10.1039/C8Cc03433H  0.305
2018 Seufert J, Welz E, Krummenacher I, Paprocki V, Böhnke J, Hagspiel S, Dewhurst RD, Tacke R, Engels B, Braunschweig H. Isolation and Characterization of Crystalline, Neutral Diborane(4) Radicals. Angewandte Chemie (International Ed. in English). PMID 29785795 DOI: 10.1002/Anie.201804048  0.335
2018 Böhnke J, Dellermann T, Celik MA, Krummenacher I, Dewhurst RD, Demeshko S, Ewing WC, Hammond K, Heß M, Bill E, Welz E, Röhr MIS, Mitrić R, Engels B, Meyer F, et al. Isolation of diborenes and their 90°-twisted diradical congeners. Nature Communications. 9: 1197. PMID 29567960 DOI: 10.1038/S41467-018-02998-3  0.324
2018 Kaiser D, Reusch E, Hemberger P, Bodi A, Welz E, Engels B, Fischer I. The ortho-benzyne cation is not planar. Physical Chemistry Chemical Physics : Pccp. PMID 29350226 DOI: 10.1039/C7Cp08055G  0.381
2017 Engels B, Engel V. The dimer-approach to characterize opto-electronic properties of and exciton trapping and diffusion in organic semiconductor aggregates and crystals. Physical Chemistry Chemical Physics : Pccp. PMID 28474721 DOI: 10.1039/C7Cp01599B  0.556
2017 Schmitt HC, Flock M, Welz E, Engels B, Schneider H, Radius U, Fischer I. Electronic Structure and Excited State Dynamics of an Arduengo-Type Carbene and its Imidazolone Oxidation Product. Chemistry (Weinheim An Der Bergstrasse, Germany). PMID 28071828 DOI: 10.1002/Chem.201605027  0.361
2017 Bellinger D, Pflaum J, Brüning C, Engel V, Engels B. The electronic character of PTCDA thin films in comparison to other perylene-based organic semi-conductors: ab initio-, TD-DFT and semi-empirical computations of the opto-electronic properties of large aggregates. Physical Chemistry Chemical Physics : Pccp. PMID 28058427 DOI: 10.1039/C6Cp07673D  0.587
2017 Brückner C, Engels B. Benchmarking singlet and triplet excitation energies of molecular semiconductors for singlet fission: Tuning the amount of HF exchange and adjusting local correlation to obtain accurate functionals for singlet–triplet gaps Chemical Physics. 482: 319-338. DOI: 10.1016/J.Chemphys.2016.08.023  0.356
2016 Sawatzky E, Drakopoulos A, Rölz M, Sotriffer C, Engels B, Decker M. Experimental and theoretical investigations into the stability of cyclic aminals. Beilstein Journal of Organic Chemistry. 12: 2280-2292. PMID 28144295 DOI: 10.3762/Bjoc.12.221  0.361
2016 Latorre A, Schirmeister T, Kesselring J, Jung S, Johé P, Hellmich UA, Heilos A, Engels B, Krauth-Siegel RL, Dirdjaja N, Bou-Iserte L, Rodríguez S, González FV. Dipeptidyl Nitroalkenes as Potent Reversible Inhibitors of Cysteine Proteases Rhodesain and Cruzain. Acs Medicinal Chemistry Letters. 7: 1073-1076. PMID 27994740 DOI: 10.1021/Acsmedchemlett.6B00276  0.53
2016 Schirmeister T, Kesselring J, Jung S, Schneider T, Weickert A, Becker J, Lee W, Bamberger D, Wich PR, Distler U, Tenzer S, Johe P, Hellmich UA, Engels B. Quantum chemical-based Protocol for the rational Design of covalent Inhibitors. Journal of the American Chemical Society. PMID 27347738 DOI: 10.1021/Jacs.6B03052  0.552
2016 Bellinger D, Settels V, Liu W, Fink RF, Engels B. Influence of a polarizable surrounding on the electronically excited states of aggregated perylene materials. Journal of Computational Chemistry. 37: 1601-10. PMID 27030658 DOI: 10.1002/Jcc.24376  0.349
2016 Walter C, Krämer V, Engels B. On the applicability of time-dependent density functional theory (TDDFT) and semiempirical methods to the computation of excited-state potential energy surfaces of perylene-based dye-aggregates International Journal of Quantum Chemistry. 117: e25337. DOI: 10.1002/Qua.25337  0.311
2016 Brückner C, Walter C, Engels B. Theoretical investigation of the interactions between the π-systems of molecular organic semiconductors and an analysis of the contributions of repulsion and electrostatics International Journal of Quantum Chemistry. 116: 1138-1152. DOI: 10.1002/Qua.25147  0.33
2015 Brückner C, Engels B. Benchmarking Ground-State Geometries and Vertical Excitation Energies of a Selection of p-Type Semiconducting Molecules with Different Polarity. The Journal of Physical Chemistry. A. PMID 26625100 DOI: 10.1021/Acs.Jpca.5B10315  0.349
2015 Liu W, Lunkenheimer B, Settels V, Engels B, Fink RF, Köhn A. A general ansatz for constructing quasi-diabatic states in electronically excited aggregated systems. The Journal of Chemical Physics. 143: 084106. PMID 26328817 DOI: 10.1063/1.4929352  0.336
2015 Ji L, Edkins RM, Lorbach A, Krummenacher I, Brückner C, Eichhorn A, Braunschweig H, Engels B, Low PJ, Marder TB. Electron Delocalization in Reduced Forms of 2-(BMes2)pyrene and 2,7-Bis(BMes2)pyrene. Journal of the American Chemical Society. 137: 6750-3. PMID 25948415 DOI: 10.1021/Jacs.5B03805  0.329
2015 Wu H, Bock S, Snitko M, Berger T, Weidner T, Holloway S, Kanitz M, Diederich WE, Steuber H, Walter C, Hofmann D, Weißbrich B, Spannaus R, Acosta EG, Bartenschlager R, ... Engels B, et al. Novel dengue virus NS2B/NS3 protease inhibitors. Antimicrobial Agents and Chemotherapy. 59: 1100-9. PMID 25487800 DOI: 10.1128/Aac.03543-14  0.502
2015 Fimmel B, Son M, Sung YM, Grüne M, Engels B, Kim D, Würthner F. Phenylene ethynylene-tethered perylene bisimide folda-dimer and folda-trimer: investigations on folding features in ground and excited states. Chemistry (Weinheim An Der Bergstrasse, Germany). 21: 615-30. PMID 25421552 DOI: 10.1002/Chem.201405231  0.362
2015 Schneider TH, Rieger M, Ansorg K, Sobolev AN, Schirmeister T, Engels B, Grabowsky S. Vinyl sulfone building blocks in covalently reversible reactions with thiols New Journal of Chemistry. 39: 5841-5853. DOI: 10.1039/C5Nj00368G  0.547
2015 Shi MW, Sobolev AN, Schirmeister T, Engels B, Schmidt TC, Luger P, Mebs S, Dittrich B, Chen YS, B?k JM, Jayatilaka D, Bond CS, Turner MJ, Stewart SG, Spackman MA, et al. Electrostatic complementarity in pseudoreceptor modeling based on drug molecule crystal structures: The case of loxistatin acid (E64c) New Journal of Chemistry. 39: 1628-1633. DOI: 10.1039/C4Nj01503G  0.543
2015 Brüning C, Welz E, Heilos A, Stehr V, Walter C, Engels B, Völker SF, Lambert C, Engel V. Macrocyclic cis -indolenine squaraine dyes as efficient near infrared emitters Journal of Physical Chemistry C. 119: 6174-6180. DOI: 10.1021/Jp5120916  0.568
2015 Brückner C, Walter C, Stolte M, Braïda B, Meerholz K, Würthner F, Engels B. Structure-Property Relationships for Exciton and Charge Reorganization Energies of Dipolar Organic Semiconductors: A Combined Valence Bond Self-Consistent Field and Time-Dependent Hartree-Fock and DFT Study of Merocyanine Dyes Journal of Physical Chemistry C. 119: 17602-17611. DOI: 10.1021/Acs.Jpcc.5B06206  0.356
2014 Stehr V, Fink RF, Engels B, Pflaum J, Deibel C. Singlet Exciton Diffusion in Organic Crystals Based on Marcus Transfer Rates. Journal of Chemical Theory and Computation. 10: 1242-55. PMID 26580193 DOI: 10.1021/Ct500014H  0.327
2014 Schmidt TC, Welker A, Rieger M, Sahu PK, Sotriffer CA, Schirmeister T, Engels B. Protocol for rational design of covalently interacting inhibitors. Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry. 15: 3226-35. PMID 25251382 DOI: 10.1002/Cphc.201402542  0.555
2014 Paasche A, Zipper A, Schäfer S, Ziebuhr J, Schirmeister T, Engels B. Evidence for substrate binding-induced zwitterion formation in the catalytic Cys-His dyad of the SARS-CoV main protease. Biochemistry. 53: 5930-46. PMID 25196915 DOI: 10.1021/Bi400604T  0.539
2014 Walter C, Ruetzel S, Diekmann M, Nuernberger P, Brixner T, Engels B. Photoisomerization among ring-open merocyanines. II. A computational study. The Journal of Chemical Physics. 140: 224311. PMID 24929392 DOI: 10.1063/1.4881259  0.387
2014 Ruetzel S, Diekmann M, Nuernberger P, Walter C, Engels B, Brixner T. Photoisomerization among ring-open merocyanines. I. Reaction dynamics and wave-packet oscillations induced by tunable femtosecond pulses. The Journal of Chemical Physics. 140: 224310. PMID 24929391 DOI: 10.1063/1.4881258  0.363
2014 Settels V, Schubert A, Tafipolski M, Liu W, Stehr V, Topczak AK, Pflaum J, Deibel C, Fink RF, Engel V, Engels B. Identification of ultrafast relaxation processes as a major reason for inefficient exciton diffusion in perylene-based organic semiconductors. Journal of the American Chemical Society. 136: 9327-37. PMID 24909402 DOI: 10.1021/Ja413115H  0.542
2014 Ruetzel S, Diekmann M, Nuernberger P, Walter C, Engels B, Brixner T. Multidimensional spectroscopy of photoreactivity. Proceedings of the National Academy of Sciences of the United States of America. 111: 4764-9. PMID 24639540 DOI: 10.1073/Pnas.1323792111  0.364
2014 Lee W, Engels B. The protonation state of catalytic residues in the resting state of KasA revisited: detailed mechanism for the activation of KasA by its own substrate. Biochemistry. 53: 919-31. PMID 24479625 DOI: 10.1021/Bi401308J  0.334
2014 Schubert A, Falge M, Kess M, Settels V, Lochbrunner S, Strunz WT, Würthner F, Engels B, Engel V. Theoretical analysis of the relaxation dynamics in perylene bisimide dimers excited by femtosecond laser pulses. The Journal of Physical Chemistry. A. 118: 1403-12. PMID 24475775 DOI: 10.1021/Jp412166A  0.578
2014 Stehr V, Engels B, Deibel C, Fink RF. Anisotropy of singlet exciton diffusion in organic semiconductor crystals from ab initio approaches. The Journal of Chemical Physics. 140: 024503. PMID 24437892 DOI: 10.1063/1.4858464  0.304
2014 Jiménez AJ, Lin MJ, Burschka C, Becker J, Settels V, Engels B, Würthner F. Structure-property relationships for 1,7-diphenoxy-perylene bisimides in solution and in the solid state Chemical Science. 5: 608-619. DOI: 10.1039/C3Sc52344F  0.367
2014 Zieschang F, Schreck MH, Schmiedel A, Holzapfel M, Klein JH, Walter C, Engels B, Lambert C. Photoinduced electron transfer dynamics in triarylamine-naphthalene diimide cascades Journal of Physical Chemistry C. 118: 27698-27714. DOI: 10.1021/Jp5085058  0.307
2013 Paasche A, Schirmeister T, Engels B. Benchmark Study for the Cysteine-Histidine Proton Transfer Reaction in a Protein Environment: Gas Phase, COSMO, QM/MM Approaches. Journal of Chemical Theory and Computation. 9: 1765-77. PMID 26587634 DOI: 10.1021/Ct301082Y  0.533
2013 Schubert A, Settels V, Liu W, Würthner F, Meier C, Fink RF, Schindlbeck S, Lochbrunner S, Engels B, Engel V. Ultrafast Exciton Self-Trapping upon Geometry Deformation in Perylene-Based Molecular Aggregates. The Journal of Physical Chemistry Letters. 4: 792-6. PMID 26281934 DOI: 10.1021/Jz4000752  0.595
2013 Ansorg K, Tafipolsky M, Engels B. Cation-π interactions: accurate intermolecular potential from symmetry-adapted perturbation theory. The Journal of Physical Chemistry. B. 117: 10093-102. PMID 23924321 DOI: 10.1021/Jp403578R  0.312
2013 Lee W, Engels B. Clarification on the decarboxylation mechanism in KasA based on the protonation state of key residues in the acyl-enzyme state. The Journal of Physical Chemistry. B. 117: 8095-104. PMID 23768199 DOI: 10.1021/Jp403067M  0.357
2013 Lee JE, Stepanenko V, Yang J, Yoo H, Schlosser F, Bellinger D, Engels B, Scheblykin IG, Würthner F, Kim D. Structure-property relationship of perylene bisimide macrocycles probed by atomic force microscopy and single-molecule fluorescence spectroscopy. Acs Nano. 7: 5064-76. PMID 23656366 DOI: 10.1021/Nn400616U  0.317
2013 Selig U, Nuernberger P, Dehm V, Settels V, Gsänger M, Engels B, Würthner F, Brixner T. Similarities and differences in the optical response of perylene-based hetero-bichromophores and their monomeric units. Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry. 14: 1413-22. PMID 23606372 DOI: 10.1002/Cphc.201300062  0.326
2013 Auerswald J, Engels B, Fischer I, Gerbich T, Herterich J, Krueger A, Lang M, Schmitt HC, Schon C, Walter C. The electronic structure of pyracene: a spectroscopic and computational study. Physical Chemistry Chemical Physics : Pccp. 15: 8151-61. PMID 23598438 DOI: 10.1039/C3Cp44271C  0.366
2013 Grabowsky S, Jayatilaka D, Fink RF, Schirmeister T, Engels B. Can experimental electron-density studies be used as a tool to predict biologically relevant properties of low-molecular weight enzyme ligands? Zeitschrift Fur Anorganische Und Allgemeine Chemie. 639: 1905-1921. DOI: 10.1002/Zaac.201200518  0.541
2013 Grabowsky S, Jayatilaka D, Fink RF, Schirmeister T, Engels B. ChemInform Abstract: Can Experimental Electron-Density Studies be Used as a Tool to Predict Biologically Relevant Properties of Low-Molecular Weight Enzyme Ligands? Cheminform. 44: no-no. DOI: 10.1002/CHIN.201349226  0.468
2012 Braunschweig H, Chiu CW, Damme A, Engels B, Gamon D, Hörl C, Kupfer T, Krummenacher I, Radacki K, Walter C. Oligo(borolyl)benzenes--synthesis and properties. Chemistry (Weinheim An Der Bergstrasse, Germany). 18: 14292-304. PMID 23019113 DOI: 10.1002/Chem.201202345  0.366
2012 Oeltermann O, Brand C, Engels B, Tatchen J, Schmitt M. The structure of 5-cyanoindole in the ground and the lowest electronically excited singlet states, deduced from rotationally resolved electronic spectroscopy and ab initio theory. Physical Chemistry Chemical Physics : Pccp. 14: 10266-70. PMID 22729279 DOI: 10.1039/C2Cp41094J  0.358
2012 Settels V, Liu W, Pflaum J, Fink RF, Engels B. Comparison of the electronic structure of different perylene-based dye-aggregates. Journal of Computational Chemistry. 33: 1544-53. PMID 22514040 DOI: 10.1002/Jcc.22986  0.376
2012 Engels B, Schmidt TC, Gatti C, Schirmeister T, Fink RF. Challenging problems in charge density determination: Polar bonds and influence of the environment Structure and Bonding. 147: 47-98. DOI: 10.1007/430_2010_36  0.444
2011 Tafipolsky M, Engels B. Accurate Intermolecular Potentials with Physically Grounded Electrostatics. Journal of Chemical Theory and Computation. 7: 1791-803. PMID 26596442 DOI: 10.1021/Ct200185H  0.301
2011 Lee W, Luckner SR, Kisker C, Tonge PJ, Engels B. Elucidation of the protonation states of the catalytic residues in mtKasA: implications for inhibitor design. Biochemistry. 50: 5743-56. PMID 21615093 DOI: 10.1021/Bi200006T  0.369
2011 Schon C, Roth W, Fischer I, Pfister J, Fink RF, Engels B. Paracyclophanes as model compounds for strongly interacting π-systems. Part 2: mono-hydroxy[2.2]paracyclophane. Physical Chemistry Chemical Physics : Pccp. 13: 11076-82. PMID 21566818 DOI: 10.1039/C0Cp02841J  0.39
2011 Grebner C, Becker J, Stepanenko S, Engels B. Efficiency of tabu-search-based conformational search algorithms. Journal of Computational Chemistry. 32: 2245-53. PMID 21541959 DOI: 10.1002/Jcc.21807  0.301
2011 Liu W, Settels V, Harbach PH, Dreuw A, Fink RF, Engels B. Assessment of TD-DFT- and TD-HF-based approaches for the prediction of exciton coupling parameters, potential energy curves, and electronic characters of electronically excited aggregates. Journal of Computational Chemistry. 32: 1971-81. PMID 21484836 DOI: 10.1002/Jcc.21781  0.377
2011 Pfister J, Schon C, Roth W, Kaiser C, Lambert C, Gruss K, Braunschweig H, Fischer I, Fink RF, Engels B. Paracyclophanes as model compounds for strongly interacting Ï€-systems, part 3: influence of the substitution pattern on photoabsorption properties. The Journal of Physical Chemistry. A. 115: 3583-91. PMID 21446736 DOI: 10.1021/Jp200823Q  0.396
2011 Stehr V, Pfister J, Fink RF, Engels B, Deibel C. First-principles calculations of anisotropic charge-carrier mobilities in organic semiconductor crystals Physical Review B - Condensed Matter and Materials Physics. 83. DOI: 10.1103/Physrevb.83.155208  0.3
2011 Breuning M, Paasche A, Steiner M, Dilsky S, Gessner VH, Strohmann C, Engels B. Theoretical and spectroscopic studies on the conformational equilibrium of 9-oxabispidines in solution Journal of Molecular Structure. 1005: 178-185. DOI: 10.1016/J.Molstruc.2011.08.047  0.335
2010 Schon C, Roth W, Fischer I, Pfister J, Kaiser C, Fink RF, Engels B. Paracyclophanes as model compounds for strongly interacting pi-systems. Part 1. Pseudo-ortho-dihydroxy[2.2]paracyclophane. Physical Chemistry Chemical Physics : Pccp. 12: 9339-46. PMID 20589276 DOI: 10.1039/B925634B  0.315
2010 Braida B, Walter C, Engels B, Hiberty PC. A clear correlation between the diradical character of 1,3-dipoles and their reactivity toward ethylene or acetylene. Journal of the American Chemical Society. 132: 7631-7. PMID 20481497 DOI: 10.1021/Ja100512D  0.371
2010 Paasche A, Schiller M, Schirmeister T, Engels B. Mechanistic study of the reaction of thiol-containing enzymes with alpha,beta-unsaturated carbonyl substrates by computation and chemoassays. Chemmedchem. 5: 869-80. PMID 20401893 DOI: 10.1002/Cmdc.201000020  0.654
2010 Schlund S, Basílio Janke EM, Weisz K, Engels B. Predicting the tautomeric equilibrium of acetylacetone in solution. I. The right answer for the wrong reason? Journal of Computational Chemistry. 31: 665-70. PMID 19557765 DOI: 10.1002/Jcc.21354  0.344
2010 Touil M, Bechem B, Hashmi ASK, Engels B, Omary MA, Rabaâ H. Theoretical study of weak CC double bond coordination in a gold (I) catalyst precursor Journal of Molecular Structure: Theochem. 957: 21-25. DOI: 10.1016/J.Theochem.2010.06.030  0.324
2010 Valentim ARS, Engels B, Peyerimhoff SD. ChemInform Abstract: Investigations of the Chemical Bonding in the P4O6Sm (m = 0-4) Series by Combination of Experimental and Theoretical Vibrational Analysis. Cheminform. 30: no-no. DOI: 10.1002/chin.199947002  0.438
2010 VALENTIM ARS, ENGELS B, PEYERIMHOFF SD, TELLENBACH A, STROJEK S, JANSEN M. ChemInform Abstract: Study of the Geometrical Structure and the Vibrational Spectra of P4O8, P4O6S2, and P4O6Se2. Cheminform. 29: no-no. DOI: 10.1002/chin.199827001  0.409
2010 VALENTIM ARS, ENGELS B, PEYERIMHOFF S, CLADE J, JANSEN M. ChemInform Abstract: Study of the P4O7, P4O6S, and P4O6Se Vibrational Spectra. Cheminform. 28: no-no. DOI: 10.1002/chin.199731001  0.393
2010 MUEHLHAEUSER M, ENGELS B, ERNZERHOF M, MARIAN CM, PEYERIMHOFF SD. ChemInform Abstract: Relative Stability of the Planar and Butterfly-Like Structures of Cyclic P2O2. Cheminform. 27: no-no. DOI: 10.1002/chin.199616001  0.387
2009 Zhao HM, Pfister J, Settels V, Renz M, Kaupp M, Dehm VC, Würthner F, Fink RF, Engels B. Understanding ground- and excited-state properties of perylene tetracarboxylic acid bisimide crystals by means of quantum chemical computations. Journal of the American Chemical Society. 131: 15660-8. PMID 19860479 DOI: 10.1021/Ja902512E  0.374
2009 Paasche A, Arnone M, Fink RF, Schirmeister T, Engels B. Origin of the reactivity differences of substituted aziridines: CN vs CC bond breakages. The Journal of Organic Chemistry. 74: 5244-9. PMID 19719251 DOI: 10.1021/Jo900505Q  0.648
2009 Basílio Janke EM, Schlund S, Paasche A, Engels B, Dede R, Hussain I, Langer P, Rettig M, Weisz K. Tautomeric equilibria of 3-formylacetylacetone: low-temperature NMR spectroscopy and ab initio calculations. The Journal of Organic Chemistry. 74: 4878-81. PMID 19485345 DOI: 10.1021/Jo9004475  0.335
2009 Mladenovic M, Arnone M, Fink RF, Engels B. Environmental effects on charge densities of biologically active molecules: do molecule crystal environments indeed approximate protein surroundings? The Journal of Physical Chemistry. B. 113: 5072-82. PMID 19320453 DOI: 10.1021/Jp809537V  0.313
2009 Buback V, Mladenovic M, Engels B, Schirmeister T. Rational design of improved aziridine-based inhibitors of cysteine proteases. The Journal of Physical Chemistry. B. 113: 5282-9. PMID 19301885 DOI: 10.1021/Jp810549N  0.667
2008 Fink RF, Seibt J, Engel V, Renz M, Kaupp M, Lochbrunner S, Zhao HM, Pfister J, Würthner F, Engels B. Exciton trapping in π-conjugated materials: A quantum-chemistry-based protocol applied to perylene bisimide dye aggregates Journal of the American Chemical Society. 130: 12858-12859. PMID 18767851 DOI: 10.1021/Ja804331B  0.56
2008 Mladenovic M, Ansorg K, Fink RF, Thiel W, Schirmeister T, Engels B. Atomistic insights into the inhibition of cysteine proteases: first QM/MM calculations clarifying the stereoselectivity of epoxide-based inhibitors. The Journal of Physical Chemistry. B. 112: 11798-808. PMID 18712902 DOI: 10.1021/Jp803895F  0.55
2008 Mladenovic M, Fink RF, Thiel W, Schirmeister T, Engels B. On the origin of the stabilization of the zwitterionic resting state of cysteine proteases: A theoretical study Journal of the American Chemical Society. 130: 8696-8705. PMID 18557615 DOI: 10.1021/Ja711043X  0.544
2008 Braïda B, Bundhoo D, Engels B, Hiberty PC. Testing the validity of the conventional resonance model for protonated carbonyl, imine and thiocarbonyl compounds. An Ab initio valence bond study. Organic Letters. 10: 1951-4. PMID 18410122 DOI: 10.1021/Ol800391D  0.335
2008 Mladenovic M, Junold K, Fink RF, Thiel W, Schirmeister T, Engels B. Atomistic insights into the inhibition of cysteine proteases: first QM/MM calculations clarifying the regiospecificity and the inhibition potency of epoxide- and aziridine-based inhibitors. The Journal of Physical Chemistry. B. 112: 5458-69. PMID 18393547 DOI: 10.1021/Jp711287C  0.578
2008 Schlund S, Müller R, Gramann C, Engels B. Conformational analysis of arginine in gas phase-A strategy for scanning the potential energy surface effectively Journal of Computational Chemistry. 29: 407-415. PMID 17631648 DOI: 10.1002/Jcc.20798  0.342
2008 Mladenovic M, Ansorg K, Fink RF, Thiel W, Schirmeister T, Engels B. Atomistic insights into the inhibition of cysteine proteases: First QM/MM calculations clarifying the stereoselectivity of epoxide-based inhibitors Journal of Physical Chemistry B. 112: 11798-11808. DOI: 10.1021/jp803895f  0.494
2008 Mladenovic M, Junold K, Fink RF, Thiel W, Schirmeister T, Engels B. Atomistic insights into the inhibition of cysteine proteases: First QM/MM calculations clarifying the regiospecificity and the inhibition potency of epoxide- and aziridine-based inhibitors Journal of Physical Chemistry B. 112: 5458-5469. DOI: 10.1021/jp711287c  0.483
2008 Fink RF, Pfister J, Zhao HM, Engels B. Assessment of quantum chemical methods and basis sets for excitation energy transfer Chemical Physics. 346: 275-285. DOI: 10.1016/J.Chemphys.2008.03.014  0.367
2008 Fink RF, Pfister J, Schneider A, Zhao H, Engels B. Ab initio configuration interaction description of excitation energy transfer between closely packed molecules Chemical Physics. 343: 353-361. DOI: 10.1016/J.Chemphys.2007.08.021  0.363
2007 Schlund S, Schmuck C, Engels B. How important is molecular rigidity for the complex stability of artificial host-guest systems? a theoretical study on self-assembly of gas-phase arginine Chemistry - a European Journal. 13: 6644-6653. PMID 17516606 DOI: 10.1002/Chem.200601741  0.372
2007 Arnone M, Engels B. Rational design of substituted N-alkoxypyridine-2(1H)thiones with increased stability against daylight Journal of Physical Chemistry A. 111: 3161-3165. PMID 17402712 DOI: 10.1021/Jp067352Y  0.375
2007 Noller B, Maksimenka R, Fischer I, Armone M, Engels B, Alcaraz C, Poisson L, Mestdagh JM. Femtosecond dynamics of the tert-butyl radical, t-C4H9. The Journal of Physical Chemistry. A. 111: 1771-9. PMID 17309242 DOI: 10.1021/Jp0660839  0.355
2007 Mladenovic M, Schirmeister T, Thiel S, Thiel W, Engels B. The importance of the active site histidine for the activity of epoxide- or aziridine-based inhibitors of cysteine proteases Chemmedchem. 2: 120-128. PMID 17066390 DOI: 10.1002/Cmdc.200600159  0.555
2007 Rabaǎ H, Engels B, Hupp T, Hashmi ASK. Theoretical study of the reaction of alkynes with furan catalyzed by AuCl3 and AuCl International Journal of Quantum Chemistry. 107: 359-365. DOI: 10.1002/Qua.21063  0.335
2006 Arnone M, Engels B. Computer-aided design of promising photochemical alkoxy radical precursors Journal of Physical Chemistry A. 110: 12330-12337. PMID 17078632 DOI: 10.1021/Jp063876M  0.302
2006 Vicik R, Busemann M, Gelhaus C, Stiefl N, Scheiber J, Schmitz W, Schulz F, Mladenovic M, Engels B, Leippe M, Baumann K, Schirmeister T. Aziridide-based inhibitors of cathepsin L: synthesis, inhibition activity, and docking studies. Chemmedchem. 1: 1126-41. PMID 16933358 DOI: 10.1002/Cmdc.200600106  0.649
2006 Vicik R, Helten H, Schirmeister T, Engels B. Rational design of aziridine-containing cysteine protease inhibitors with improved potency: studies on inhibition mechanism. Chemmedchem. 1: 1021-8. PMID 16933238 DOI: 10.1002/Cmdc.200600081  0.564
2006 Bentley TW, Engels B, Hupp T, Bogdan E, Christl M. Unsubstituted bicyclo[1.1.0]but-2-ylcarbinyl cations. The Journal of Organic Chemistry. 71: 1018-26. PMID 16438515 DOI: 10.1021/Jo0519918  0.346
2006 Christl M, Braun M, Fischer H, Groetsch S, Müller G, Leusser D, Deuerlein S, Stalke D, Arnone M, Engels B. The stereochemical course of the generation and interception of a six-membered cyclic allene: 3δ2-1H-naphthalene (2,3-didehydro-1,2-dihydronaphthalene) European Journal of Organic Chemistry. 5045-5058. DOI: 10.1002/Ejoc.200600443  0.334
2005 Hupp T, Sturm C, Basílio Janke EM, Cabre MP, Weisz K, Engels B. A combined computational and experimental study of the hydrogen-bonded dimers of xanthine and hypoxanthine. The Journal of Physical Chemistry. A. 109: 1703-12. PMID 16833495 DOI: 10.1021/Jp0460588  0.316
2005 Schlund S, Mladenovic M, Basílio Janke EM, Engels B, Weisz K. Geometry and cooperativity effects in adenosine-carboxylic acid complexes. Journal of the American Chemical Society. 127: 16151-8. PMID 16287303 DOI: 10.1021/Ja0531430  0.311
2005 Schlund S, Schmuck C, Engels B. "Knock-out" analogues as a tool to quantify supramolecular processes: a theoretical study of molecular interactions in guanidiniocarbonyl pyrrole carboxylate dimers. Journal of the American Chemical Society. 127: 11115-24. PMID 16076219 DOI: 10.1021/Ja052536W  0.337
2005 Mladenović M, Perić M, Engels B. An ab initio study of the vibronic, spin-orbit, and magnetic hyperfine structure in the X2Pi electronic state of NCO. The Journal of Chemical Physics. 122: 144306. PMID 15847521 DOI: 10.1063/1.1876072  0.356
2005 Helten H, Schirmeister T, Engels B. Theoretical studies about the influence of different ring substituents on the nucleophilic ring opening of three-membered heterocycles and possible implications for the mechanisms of cysteine protease inhibitors. The Journal of Organic Chemistry. 70: 233-7. PMID 15624927 DOI: 10.1021/Jo048373W  0.562
2005 Mladenović * M, Perić M, Ranković R, Engels B. Anab initiostudy of the hyperfine structure in the X2Πelectronic state of HCCS–calculation of vibronically averaged components of the anizotropic hyperfine tensor Molecular Physics. 103: 587-598. DOI: 10.1080/00268970412331332097  0.376
2005 Mladenović M, Perić M, Engels B. Erratum: “An ab initio calculation of the anisotropic hyperfine coupling constants in the low-lying vibronic levels of the XΠ2 electronic state of CCCH” [J. Chem. Phys. 121, 12361 (2004)] The Journal of Chemical Physics. 122: 209901. DOI: 10.1063/1.1903948  0.368
2005 Diwischek F, Arnone M, Engels B, Holzgrabe U. Studies on the stereochemistry of 1,2,6-trimethyl-4-piperidone Tetrahedron. 61: 6993-7001. DOI: 10.1016/J.Tet.2005.05.030  0.334
2005 Hartung J, ?pehar K, Svoboda I, Fuess H, Arnone M, Engels B. 4- and 4,5-SubstitutedN-Methoxythiazole-2(3H)-thiones - Preparation,UV/Vis Spectra, and Assignment of Electronic Transitions in Comparison toN-Methoxypyridine-2(1H)-thione Using Time-Dependent Density Functional Theory Calculations European Journal of Organic Chemistry. 2005: 869-881. DOI: 10.1002/Ejoc.200400674  0.317
2004 Mladenović M, Perić M, Engels B. An ab initio calculation of the anisotropic hyperfine coupling constants in the low-lying vibronic levels of the X 2Pi electronic state of CCCH. The Journal of Chemical Physics. 121: 12361-70. PMID 15606255 DOI: 10.1063/1.1818680  0.333
2004 Perić M, Mladenović M, Engels B. An ab initio study of the hyperfine structure in the X2 Pi electronic state of CCCH. The Journal of Chemical Physics. 121: 2636-45. PMID 15281863 DOI: 10.1063/1.1768162  0.359
2004 Mladenović M, Perić M, Jerosimić S, Engels B. Ab initio study of the hyperfine structure of the X2Π electronic state of HCCS Molecular Physics. 102: 2623-2634. DOI: 10.1080/00268970412331292876  0.384
2004 Helten H, Schirmeister T, Engels B. Model Calculations about the Influence of Protic Environments on the Alkylation Step of Epoxide, Aziridine, and Thiirane Based Cysteine Protease Inhibitors The Journal of Physical Chemistry A. 108: 7691-7701. DOI: 10.1021/Jp048784G  0.345
2004 Henn J, Ilge D, Leusser D, Stalke D, Engels B. On the Accuracy of Theoretically and Experimentally Determined Electron Densities of Polar Bonds The Journal of Physical Chemistry A. 108: 9442-9452. DOI: 10.1021/Jp047840A  0.361
2004 Schirmeister T, Breuning A, Murso A, Stalke D, Mladenovic M, Engels B, Szeghalmi A, Schmitt M, Kiefer W, Popp J. Conformation and Hydrogen Bonding Properties of an Aziridinyl Peptide:  X-ray Structure Analysis, Raman Spectroscopy and Theoretical Investigations The Journal of Physical Chemistry A. 108: 11398-11408. DOI: 10.1021/Jp047026N  0.545
2004 Perić M, Mladenović M, Engels B. An ab initio study of the vibronic, spin–orbit and hyperfine coupling in the X2Π electronic state of the CCCD radical Chemical Physics Letters. 393: 552-557. DOI: 10.1016/J.Cplett.2004.06.097  0.393
2003 Kapková P, Stiefl N, Sürig U, Engels B, Baumann K, Holzgrabe U. Synthesis, biological activity, and docking studies of new acetylcholinesterase inhibitors of the bispyridinium type. Archiv Der Pharmazie. 336: 523-40. PMID 14639745 DOI: 10.1002/Ardp.200300795  0.327
2003 Spöler C, Engels B. Theoretical investigation of the photochemical C2-C6 cyclisation of enyne-heteroallenes. Chemistry (Weinheim An Der Bergstrasse, Germany). 9: 4670-7. PMID 14566872 DOI: 10.1002/Chem.200305001  0.338
2003 Schöneboom JC, Groetsch S, Christl M, Engels B. Computational assessment of the electronic structure of 1-azacyclohexa-2,3,5-triene (3 delta 2-1H-pyridine) and its benzo derivative (3 delta 2-1H-quinoline) as well as generation and interception of 1-methyl-3 delta 2-1H-quinoline. Chemistry (Weinheim An Der Bergstrasse, Germany). 9: 4641-9. PMID 14566869 DOI: 10.1002/Chem.200305000  0.36
2003 Hupp T, Engels B, Della Sala F, Görling A. Analysis of the Quality of Kohn–Sham Orbitals for Subsequent MRSD-CI Calculations of Excitation Energies Zeitschrift FüR Physikalische Chemie. 217: 133-160. DOI: 10.1524/Zpch.217.2.133.22617  0.364
2003 Hupp T, Engels B, Görling A. Advantages and limitations of Kohn–Sham orbitals as single electron basis for multireference configuration interaction and multireference perturbation theory The Journal of Chemical Physics. 119: 11591-11601. DOI: 10.1063/1.1624593  0.33
2003 Musch PW, Scheidel D, Engels B. Comprehensive Model for the Electronic Structures of 1,2,4-Cyclohexatriene and Related Compounds The Journal of Physical Chemistry A. 107: 11223-11230. DOI: 10.1021/Jp037010H  0.356
2002 Musch PW, Remenyi C, Helten H, Engels B. On the regioselectivity of the cyclization of enyne-ketenes: a computational investigation and comparison with the Myers-Saito and Schmittel reaction. Journal of the American Chemical Society. 124: 1823-8. PMID 11853462 DOI: 10.1021/Ja017532F  0.308
2002 Engels B, Schöneboom JC, Münster AF, Groetsch S, Christl M. Computational assessment of the electronic structures of cyclohexa-1,2,4-triene, 1-oxacyclohexa-2,3,5-triene (3delta(2)-pyran), their benzo derivatives, and cyclohexa-1,2-diene. An experimental approach to 3delta(2)-pyran. Journal of the American Chemical Society. 124: 287-97. PMID 11782181 DOI: 10.1021/Ja011227C  0.344
2002 Hupp T, Engels B, Della Sala F, Görling A. Orbitals from a self-interaction free Kohn–Sham potential as a single electron basis for ab initio methods Chemical Physics Letters. 360: 175-181. DOI: 10.1016/S0009-2614(02)00786-8  0.352
2001 Engels B, Soares Valentim AR, Peyerimhoff SD. About the Chemistry of Phosphorus Suboxides. Angewandte Chemie (International Ed. in English). 40: 378-381. PMID 29712398 DOI: 10.1002/1521-3773(20010119)40:2<378::Aid-Anie378>3.0.Co;2-7  0.472
2001 Engels B, Soares Valentim AR, Peyerimhoff SD. About the Chemistry of Phosphorus Suboxides The authors thank J. Clade, A. Tellenbach, and M. Jansen (Max-Planck-Institut, Stuttgart) for many fruitful discussions. This work was supported by the Deutsche Forschungsgesellschaft (Sonderforschungsbereich 334) and the Fonds der Chemischen Industrie. Service and computer time from the HRLZ Jülich were essential for the present study. Angewandte Chemie (International Ed. in English). 40: 378-381. PMID 11180330 DOI: 10.1002/1521-3773(20010119)40:2<378::AID-ANIE378>3.0.CO;2-7  0.355
2001 Engels B, Hanrath M, Lennartz C. Individually selecting multi-reference CI and its application to biradicalic cyclizations Computers & Chemistry. 25: 15-38. DOI: 10.1016/S0097-8485(00)00086-3  0.347
2001 Engels B, Soares Valentim AR, Peyerimhoff SD. ChemInform Abstract: The Chemistry of Phosphorus Suboxides. Cheminform. 32: no-no. DOI: 10.1002/chin.200112001  0.376
2001 Engels B, Soares Valentim AR, Peyerimhoff SD. Über die Chemie der Phosphorsuboxide Angewandte Chemie. 113: 393-396. DOI: 10.1002/1521-3757(20010119)113:2<393::Aid-Ange393>3.0.Co;2-7  0.429
2000 Pfeiffer M, Baier F, Stey T, Leusser D, Stalke D, Engels B, Moigno D, Kiefer W. Di(2-pyridyl)-Amides and -Phosphides: Syntheses, Reactivity, Structures, Raman-Experiments and Calculations Journal of Molecular Modeling. 6: 299-311. DOI: 10.1007/Pl00010731  0.345
2000 Hildebrandt H, Engels B. On the Mechanism of the Disproportionation of Chlorinated Silanes under the Influence of Lewis Bases Zeitschrift FüR Anorganische Und Allgemeine Chemie. 626: 400-407. DOI: 10.1002/(Sici)1521-3749(200002)626:2<400::Aid-Zaac400>3.0.Co;2-5  0.31
1999 PERIĆ M, MARIAN CM, ENGELS B. Theoretical investigation of the Renner-Teller effect in Δ electronic states of tetra-atomic molecules. 1. Variational calculation of vibronic structure in the 11Δgstate of B2H2 Molecular Physics. 97: 731-742. DOI: 10.1080/00268979909482873  0.39
1999 Perić M, Ostojić B, Engels B. Erratum: “Ab initio study of the electronic spectrum of C2H2+: Investigation of structure and spectra involving low-lying doublet electronic states” [J. Chem. Phys. 109, 3086 (1998)] The Journal of Chemical Physics. 110: 8844-8844. DOI: 10.1063/1.478994  0.318
1999 Schäfer B, Perić M, Engels B. Ab initio investigation of the vibronic spectrum involving the two lowest-lying electronic states of HCCO The Journal of Chemical Physics. 110: 7802-7810. DOI: 10.1063/1.478803  0.392
1999 Valentim ARS, Engels B, Peyerimhoff SD. Investigations of the Chemical Bonding in the P4O6Sm(m= 0−4) Series by Combination of Experimental and Theoretical Vibrational Analysis The Journal of Physical Chemistry A. 103: 6214-6219. DOI: 10.1021/Jp984338F  0.509
1999 Zdetsis A, Engels B, Hanrath M, Peyerimhoff SD. The structure of C6Si Chemical Physics Letters. 302: 288-294. DOI: 10.1016/S0009-2614(99)00070-6  0.544
1998 Sommerfeld T, Riss UV, Meyer H, Cederbaum LS, Engels B, Suter HU. Temporary anions - calculation of energy and lifetime by absorbing potentials: the resonance Journal of Physics B: Atomic, Molecular and Optical Physics. 31: 4107-4122. DOI: 10.1088/0953-4075/31/18/009  0.345
1998 Perić M, Ostojić B, Engels B. Ab initio study of the electronic spectrum of C2H2+: Investigation of structure of spectra involving low-lying doublet electronic states The Journal of Chemical Physics. 109: 3086-3095. DOI: 10.1063/1.476901  0.365
1998 Valentim ARS, Engels B, Peyerimhoff SD, Clade J, Jansen M. A Comparative Study of the Bonding Character in the P4On(n= 6−10) Series by Means of a Vibrational Analysis The Journal of Physical Chemistry A. 102: 3690-3696. DOI: 10.1021/Jp9805611  0.496
1998 Perić M, Engels B. Ab initio study of the electronic spectrum of C2H2+. Chemical Physics. 238: 47-57. DOI: 10.1016/S0301-0104(98)00294-8  0.336
1998 Salhi-Benachenhou N, Engels B, Huang M, Lunell S. Theoretical study of the ethylene radical cation: geometry and hyperfine structure Chemical Physics. 236: 53-61. DOI: 10.1016/S0301-0104(98)00202-X  0.339
1998 Valentim ARS, Engels B, Peyerimhoff SD, Tellenbach A, Strojek S, Jansen M. Study of the Geometrical Structure and the Vibrational Spectra of P4O8, P4O6S2, and P4O6Se2 Zeitschrift FüR Anorganische Und Allgemeine Chemie. 624: 642-649. DOI: 10.1002/(Sici)1521-3749(199804)624:4<642::Aid-Zaac642>3.0.Co;2-4  0.474
1997 Perić M, Ostojić B, Engels B. Ab Initio Study of the Electronic Spectrum of B2H2 Journal of Molecular Spectroscopy. 182: 280-294. PMID 9398543 DOI: 10.1006/Jmsp.1996.7233  0.323
1997 Engels B, Lehnig M, Such P, Langkilde FW, Wilbrandt R, Niinistö L, Styring S, Tommos C, Warncke K, Wood BR. Ab Initio Calculations of EPR Parameters with Strong Vibronic Interactions. Acta Chemica Scandinavica. 51: 199-210. DOI: 10.3891/Acta.Chem.Scand.51-0199  0.302
1997 Fängström T, Lunell S, Engels B, Eriksson LA, Shiotani M, Komaguchi K. Structure and dynamics of the silacyclobutane radical cation, studied by ab initio and density functional theory and electron spin resonance spectroscopy The Journal of Chemical Physics. 107: 297-306. DOI: 10.1063/1.474441  0.351
1997 Lennartz C, Hildebrandt HM, Engels B. Photochemical Reactions of Silylene with Ethene and Silene The Journal of Physical Chemistry A. 101: 10053-10062. DOI: 10.1021/Jp9719570  0.338
1997 Perić M, Ostojić B, Schäfer B, Engels B. Ab initio treatment of the Renner-Teller effect in tetra-atomic molecules undergoing large amplitude bending vibrations Chemical Physics. 225: 63-76. DOI: 10.1016/S0301-0104(97)00225-5  0.345
1996 Sumathi R, Engels B, Peyerimhoff SD. A quantum chemical investigation of possible intermediates in the reaction of the amidogen and hydroperoxyl radicals The Journal of Chemical Physics. 105: 8117-8125. DOI: 10.1063/1.472666  0.544
1996 Perić M, Ostojić B, Engels B. On a theoretical model for the Renner–Teller effect in tetra‐atomic molecules The Journal of Chemical Physics. 105: 8569-8585. DOI: 10.1063/1.472641  0.38
1996 Engels B, Suter HU, Perić M. Ab Initio Investigation of Vibrational Effects on Magnetic Hyperfine Coupling Constants in the X3Σg- State of B2H2 The Journal of Physical Chemistry. 100: 10121-10122. DOI: 10.1021/Jp9604094  0.339
1996 Mühlhäuser M, Engels B, Ernzerhof M, Marian CM, Peyerimhoff SD. Relative Stability of the Planar and Butterfly-like Structures of Cyclic P2O2 The Journal of Physical Chemistry. 100: 120-122. DOI: 10.1021/Jp952335M  0.52
1996 Engels B, Eriksson LA, Lunell S. Recent Developments in Configuration Interaction and Density Functional Theory Calculations of Radical Hyperfine Structure. Advances in Quantum Chemistry. 27: 297-369. DOI: 10.1016/S0065-3276(08)60254-3  0.362
1996 Suter H, Engels B. An ab initio determination of the magnetic hyperfine structure of C2 in the four lowest triplet states Chemical Physics Letters. 261: 644-650. DOI: 10.1016/0009-2614(96)01025-1  0.362
1995 Wortmann-Saleh D, Grimme S, Engels B, Müller D, Vögtle F. A study of the N-inversion barrier and the circular dichroism spectra of 1-thia-10-aza[2.2]metacyclophane Journal of the Chemical Society-Perkin Transactions 1. 1185-1189. DOI: 10.1039/P29950001185  0.346
1995 Huang MB, Suter HU, Engels B, Peyerimhoff SD, Lunell S. Multireference Configuration Interaction and Density Functional Study of the Azetidine Radical Cation and the Neutral Azetidin-1-yl Radical The Journal of Physical Chemistry. 99: 9724-9729. DOI: 10.1021/J100024A013  0.497
1995 Peric M, Engels B, Peyerimhoff S. Ab Initio Study of the Renner-Teller Effect in the X2Πu Electronic State of B2H+2 Journal of Molecular Spectroscopy. 171: 494-503. DOI: 10.1006/Jmsp.1995.1135  0.529
1995 Perić M, Engels B. Ab Initio Investigation of the Vibronic and Magnetic Hyperfine Effects in theX2ΠuState of[formula] Journal of Molecular Spectroscopy. 174: 334-352. DOI: 10.1006/Jmsp.1995.0006  0.383
1994 Froudakis G, Zdetsis A, Mühlhäuser M, Engels B, Peyerimhoff SD. A comparative ab initio study of the Si2C4, Si3C3, and Si4C2 clusters The Journal of Chemical Physics. 101: 6790-6799. DOI: 10.1063/1.468334  0.461
1994 Suter HU, Huang M, Engels B. A multireference configuration interaction study of the hyperfine structure of the molecules CCO, CNN, and NCN in their triplet ground states The Journal of Chemical Physics. 101: 7686-7691. DOI: 10.1063/1.468262  0.402
1994 Pless V, Suter HU, Engels B. Ab initio study of the energy difference between the cyclic and linear forms of the C6 molecule The Journal of Chemical Physics. 101: 4042-4048. DOI: 10.1063/1.467521  0.366
1994 Engels B. A detailed study of the configuration selected multireference configuration interaction method combined with perturbation theory to correct the wave function The Journal of Chemical Physics. 100: 1380-1386. DOI: 10.1063/1.466616  0.336
1994 Suter HU, Engels B. Theoretical study of electron spin resonance parameters: H2CN and H2CO+ The Journal of Chemical Physics. 100: 2936-2942. DOI: 10.1063/1.466435  0.373
1994 Wortmann-Saleh D, Engels B, Peyerimhoff SD. Theoretical Study of the Reaction O(3P) + C2H4 and Comparison with the 3CH2 + C2H4 Reaction The Journal of Physical Chemistry. 98: 9541-9545. DOI: 10.1021/J100089A029  0.444
1994 Suter H, Pleß V, Ernzerhof M, Engels B. Difficulties in the calculation of electron spin resonance parameters using density functional methods Chemical Physics Letters. 230: 398-404. DOI: 10.1016/0009-2614(94)01180-X  0.327
1994 M�hlh�user M, Froudakis G, Zdetsis A, Engels B, Flytzanis N, Peyerimhoff SD. Ab initio investigation of the stability of Si3C3 clusters and their structural and bonding features Zeitschrift F�R Physik D Atoms, Molecules and Clusters. 32: 113-123. DOI: 10.1007/Bf01425931  0.524
1994 Staikova M, Peric M, Engels B, Peyerimhoff S. Ab Initio Investigation of the Structure of the X2A′, A2A″ (12Π) Spectral System of HCO: Investigation of the Magnetic Hyperfine Effects Journal of Molecular Spectroscopy. 166: 423-440. DOI: 10.1006/Jmsp.1994.1206  0.524
1994 Staikova M, Peric M, Engels B. Ab Initio Investigation of the Hyperfine Structure in the 12Πu(X2A1, A2B1) System of BH2 Journal of Molecular Spectroscopy. 163: 221-237. DOI: 10.1006/Jmsp.1994.1019  0.385
1994 Mühlhäuser M, Engels B, Marian CM, Peyerimhoff SD, Bruna PJ, Jansen M. The Influence of Charge Distribution on Bond Lengths in the P4O6 Framework in Compounds of the Type P4O6X Angewandte Chemie International Edition in English. 33: 563-565. DOI: 10.1002/Anie.199405631  0.467
1994 Mühlhäuser M, Engels B, Marian CM, Peyerimhoff SD, Bruna PJ, Jansen M. Einfluß der Ladungsverteilung auf die Bindungslängen im P4O6-Gerüst von Verbindungen des Typs P4O6X Angewandte Chemie. 106: 578-581. DOI: 10.1002/Ange.19941060509  0.424
1993 Staikova M, Engels B, Perić M, Peyerimhoff S. Ab initiocalculations of the vibronically averaged hyperfine coupling constants in the 12Πu(X2B1, A2A1) state of the water cation Molecular Physics. 80: 1485-1497. DOI: 10.1080/00268979300103161  0.538
1993 Metropoulos A, Engels B, Peyerimhoff SD. The chemi-ionization reaction O+CH→HCO++e−. Collinear OCH approach Chemical Physics Letters. 204: 333-338. DOI: 10.1016/0009-2614(93)90018-V  0.451
1992 Perić M, Engels B. Ab initio calculation of the vibronically averaged values for the hyperfine coupling constants in NH2, NHD, and ND2 The Journal of Chemical Physics. 97: 4996-5006. DOI: 10.1063/1.463853  0.362
1992 Engels B, Perić M. Ab initio calculations of the vibronically averaged hyperfine coupling constants for the 1 2Πu electronic state of CH2+ The Journal of Chemical Physics. 97: 7629-7636. DOI: 10.1063/1.463483  0.359
1992 Engels B, Perić M, Reuter W, Peyerimhoff SD, Grein F. Study of the hyperfine coupling constants (14N and 1H) of the NH2 molecules in the X 2B1 ground state and the A 2A1 excited state The Journal of Chemical Physics. 96: 4526-4535. DOI: 10.1063/1.462814  0.67
1992 Reuter W, Engels B, Peyerimhoff SD. Reaction of singlet and triplet methylene with ethene. A multireference configuration interaction study The Journal of Physical Chemistry. 96: 6221-6232. DOI: 10.1021/J100194A026  0.534
1991 Perić M, Engels B, Peyerimhoff SD. Ab initio investigation of the vibronic structure of the C2H spectrum: Computation of the vibronically averaged values for the hyperfine coupling constants Journal of Molecular Spectroscopy. 150: 70-85. DOI: 10.1016/0022-2852(91)90194-F  0.527
1991 Perić M, Engels B, Peyerimhoff SD. Ab initio investigation of the vibronic structure of the C2H spectrum: Calculation of the hyperfine coupling constants for the three lowest-lying electronic states Journal of Molecular Spectroscopy. 150: 56-69. DOI: 10.1016/0022-2852(91)90193-E  0.558
1991 Bündgen P, Engels B, Peyerimhoff SD. An MRD-CI study of low-lying electronic states in CaF Chemical Physics Letters. 176: 407-412. DOI: 10.1016/0009-2614(91)90228-2  0.534
1991 Engels B. Estimation of the influence of the configurations neglected within truncated multi-reference CI wavefunctions on molecular properties Chemical Physics Letters. 179: 398-404. DOI: 10.1016/0009-2614(91)85173-T  0.302
1990 Karna SP, Grein F, Engels B, Peyerimhoff SD. Ab initio configuration-interaction studies of the ground state potential energy and hyperfine coupling constants of 35Cl2 - Molecular Physics. 69: 549-557. DOI: 10.1080/00268979000100391  0.65
1990 Engels B, Peyerimhoff SD, Skell PS. Theoretical study of the potential energy surface governing the stereochemistry in chloroethyl radical reactions The Journal of Physical Chemistry. 94: 1267-1275. DOI: 10.1021/J100367A013  0.498
1990 Funken K, Engels B, Peyerimhoff SD, Grein F. Study of the hyperfine coupling constants of the molecules NH2, NHD and ND2 Chemical Physics Letters. 172: 180-186. DOI: 10.1016/0009-2614(90)87294-2  0.643
1990 ENGELS B, PEYERIMHOFF SD, SKELL PS. ChemInform Abstract: Theoretical Study of the Potential Energy Surface Governing the Stereochemistry in ClC2H4 Reactions. Cheminform. 21. DOI: 10.1002/chin.199023119  0.402
1989 Engels B, Peyerimhoff SD. The hyperfine coupling constants of theX3∑-states of NH Molecular Physics. 67: 583-600. DOI: 10.1080/00268978900101301  0.525
1989 Engels B, Peyerimhoff SD. Theoretical study of FC2H4 The Journal of Physical Chemistry. 93: 4462-4470. DOI: 10.1021/J100348A017  0.468
1989 Engels B, Peyerimhoff SD. Study of orbital transformation in configuration interaction calculations of hyperfine coupling in nitrogen and the CH molecule European Physical Journal D. 13: 335-343. DOI: 10.1007/Bf01398900  0.513
1989 Karna SP, Grein F, Engels B, Peyerimhoff SD. The hyperfine coupling constants of19F?2: An ab initioMRD-CI basis set study International Journal of Quantum Chemistry. 36: 255-263. DOI: 10.1002/Qua.560360309  0.612
1988 Engels B, Peyerimhoff SD. Study of the 1s and 2s shell contributions to the isotropic hyperfine coupling constant in nitrogen Journal of Physics B: Atomic, Molecular and Optical Physics. 21: 3459-3471. DOI: 10.1088/0953-4075/21/21/007  0.516
1988 Engels B, Peyerimhoff SD, Karna SP, Grein F. The hyperfine coupling constants of the five lowest states of CH: An ab initio MRDCI study Chemical Physics Letters. 152: 397-401. DOI: 10.1016/0009-2614(88)80113-1  0.645
1987 Engels B, Peyerimhoff SD, Davidson E. Calculation of hyperfine coupling constants Molecular Physics. 62: 109-127. DOI: 10.1080/00268978700102091  0.513
1986 Engels B, Peyerimhoff SD. Theoretical study of the bridging in β-halo ethyl Journal of Molecular Structure: Theochem. 138: 59-68. DOI: 10.1016/0166-1280(86)87007-5  0.525
Low-probability matches (unlikely to be authored by this person)
2014 Schmidt TC, Paasche A, Grebner C, Ansorg K, Becker J, Lee W, Engels B. QM/MM investigations of organic chemistry oriented questions. Topics in Current Chemistry. 351: 25-101. PMID 22392477 DOI: 10.1007/128_2011_309  0.3
2016 Brückner C, Würthner F, Meerholz K, Engels B. Atomistic Approach To Simulate Processes Relevant for the Efficiencies of Organic Solar Cells as a Function of Molecular Properties. II. Kinetic Aspects The Journal of Physical Chemistry C. 121: 26-51. DOI: 10.1021/Acs.Jpcc.6B11340  0.299
2020 Brunecker C, Müssig JH, Arrowsmith M, Fantuzzi F, Stoy A, Böhnke J, Hofmann A, Bertermann R, Engels B, Braunschweig H. Boranediyl- and Diborane(4)-1,2-diyl-bridged Platinum A-Frame Complexes. Chemistry (Weinheim An Der Bergstrasse, Germany). PMID 32196775 DOI: 10.1002/Chem.202001168  0.299
2016 Brückner C, Würthner F, Meerholz K, Engels B. Structure–Property Relationships from Atomistic Multiscale Simulations of the Relevant Processes in Organic Solar Cells. I. Thermodynamic Aspects The Journal of Physical Chemistry C. 121: 4-25. DOI: 10.1021/Acs.Jpcc.6B06755  0.298
2018 Kaiser D, Winne JM, Ortiz-Soto ME, Seibel J, Le TA, Engels B. Mechanistical insights into the bioconjugation reaction of Triazolinediones with tyrosine. The Journal of Organic Chemistry. PMID 30005167 DOI: 10.1021/Acs.Joc.8B01445  0.298
1995 Clade J, Jansen M, Engels B, Marian CM. Synthese, Kristallstruktur und spektroskopische Charakterisierung von Tetraphosphorhexaoxid‐monoselenid, P4O6Se Zeitschrift FüR Anorganische Und Allgemeine Chemie. 621: 2065-2069. DOI: 10.1002/Zaac.19956211215  0.297
2014 Grebner C, Becker J, Weber D, Bellinger D, Tafipolski M, Brückner C, Engels B. CAST: a new program package for the accurate characterization of large and flexible molecular systems. Journal of Computational Chemistry. 35: 1801-7. PMID 25056524 DOI: 10.1002/Jcc.23687  0.297
2012 Grebner C, Becker J, Weber D, Engels B. Tabu search based global optimization algorithms for problems in computational chemistry Journal of Cheminformatics. 4. DOI: 10.1186/1758-2946-4-S1-P10  0.294
2013 Grebner C, Niebling S, Schmuck C, Schlücker S, Engels B. Force field-based conformational searches: Efficiency and performance for peptide receptor complexes Molecular Physics. 111: 2489-2500. DOI: 10.1080/00268976.2013.826392  0.294
2000 Hoffmann M, Brückner A, Hupp T, Engels B, Diederichsen U. Specific Purine-Purine Base Pairing in Linear Alanyl-Peptide Nucleic Acids Helvetica Chimica Acta. 83: 2580-2593. DOI: 10.1002/1522-2675(20000906)83:9<2580::Aid-Hlca2580>3.0.Co;2-6  0.294
2017 Brückner C, Stolte M, Würthner F, Pflaum J, Engels B. QM/MM calculations combined with the dimer approach on the static disorder at organic-organic interfaces of thin-film organic solar cells composed of small molecules Journal of Physical Organic Chemistry. 30: e3740. DOI: 10.1002/Poc.3740  0.292
2016 Brückner C, Engels B. A theoretical description of charge reorganization energies in molecular organic P-type semiconductors. Journal of Computational Chemistry. 37: 1335-44. PMID 27059122 DOI: 10.1002/Jcc.24325  0.292
1998 Schmittel M, Steffen JP, Wencesla Ángel MÁ, Engels B, Lennartz C, Hanrath M. Two Novel Thermal Biradical Cyclizations of Enyne-Ketenimines: Theory, Experiment, and Synthetic Potential. Angewandte Chemie (International Ed. in English). 37: 1562-1564. PMID 29710913 DOI: 10.1002/(Sici)1521-3773(19980619)37:11<1562::Aid-Anie1562>3.0.Co;2-H  0.29
2016 Stehr V, Fink RF, Tafipolski M, Deibel C, Engels B. Comparison of different rate constant expressions for the prediction of charge and energy transport in oligoacenes Wiley Interdisciplinary Reviews: Computational Molecular Science. 6: 694-720. DOI: 10.1002/Wcms.1273  0.29
1995 Engels B. Theorie pur: A New Dimension to Quantum Chemistry. Analytic Derivative Methods in Ab Initio Molecular Electronic Structure Theory. Von Y. Yamaguchi, Y. Osamura, J. D. Goddard und H. F. Schaefer III. Oxford University Press, Oxford, 1994. 471 S., geb., 60,‐ £. ISBN 0‐19‐507028‐3 Nachrichten Aus Chemie Technik Und Laboratorium. 43: 458-460. DOI: 10.1002/Nadc.19950430420  0.29
1997 Hanrath M, Engels B. New algorithms for an individually selecting MR-CI program Chemical Physics. 225: 197-202. DOI: 10.1016/S0301-0104(97)00241-3  0.289
2001 Musch PW, Engels B. The importance of the ene reaction for the C(2)-C(6) cyclization of enyne-allenes. Journal of the American Chemical Society. 123: 5557-62. PMID 11389639 DOI: 10.1021/Ja010346P  0.289
2019 Pranckevicius C, Herok C, Fantuzzi F, Engels B, Braunschweig H. Bond-Strengthening Backdonation in Aminoborylene-Stabilized-Aminoborylenes: at the Intersection of Borylenes and Diborenes. Angewandte Chemie (International Ed. in English). PMID 31241232 DOI: 10.1002/Anie.201906671  0.289
2013 Braunschweig H, Dyakonov V, Engels B, Falk Z, Hörl C, Klein JH, Kramer T, Kraus H, Krummenacher I, Lambert C, Walter C. Multiple reduction of 2,5-bis(borolyl)thiophene: isolation of a negative bipolaron by comproportionation. Angewandte Chemie (International Ed. in English). 52: 12852-5. PMID 24123828 DOI: 10.1002/Anie.201306969  0.287
2010 Alptüzün V, Prinz M, Hörr V, Scheiber J, Radacki K, Fallarero A, Vuorela P, Engels B, Braunschweig H, Erciyas E, Holzgrabe U. Interaction of (benzylidene-hydrazono)-1,4-dihydropyridines with beta-amyloid, acetylcholine, and butyrylcholine esterases. Bioorganic & Medicinal Chemistry. 18: 2049-59. PMID 20149667 DOI: 10.1016/J.Bmc.2010.01.002  0.286
2022 Fantuzzi F, Jiao Y, Dewhurst RD, Weinhold F, Braunschweig H, Engels B. Can a Wanzlick-like equilibrium exist between dicoordinate borylenes and diborenes? Chemical Science. 13: 5118-5129. PMID 35655568 DOI: 10.1039/d1sc05988b  0.286
2016 Stehr V, Fink RF, Deibel C, Engels B. Charge carrier mobilities in organic semiconductor crystals based on the spectral overlap. Journal of Computational Chemistry. PMID 27371816 DOI: 10.1002/Jcc.24441  0.286
2013 Grebner C, Pason LP, Engels B. PathOpt--a global transition state search approach: outline of algorithm. Journal of Computational Chemistry. 34: 1810-8. PMID 23649966 DOI: 10.1002/Jcc.23307  0.285
2013 Grebner C, Kästner J, Thiel W, Engels B. A New Tabu-Search-Based Algorithm for Solvation of Proteins. Journal of Chemical Theory and Computation. 9: 814-21. PMID 26589073 DOI: 10.1021/Ct300898D  0.284
2014 Gieseking B, Schmeiler T, Müller B, Deibel C, Engels B, Dyakonov V, Pflaum J. Effects of characteristic length scales on the exciton dynamics in rubrene single crystals Physical Review B - Condensed Matter and Materials Physics. 90. DOI: 10.1103/Physrevb.90.205305  0.284
2018 Légaré MA, Bélanger-Chabot G, Dewhurst RD, Welz E, Krummenacher I, Engels B, Braunschweig H. Nitrogen fixation and reduction at boron. Science (New York, N.Y.). 359: 896-900. PMID 29472479 DOI: 10.1126/Science.Aaq1684  0.284
2020 Hermann A, Fantuzzi F, Arrowsmith M, Zorn T, Krummenacher I, Ritschel B, Radacki K, Engels B, Braunschweig H. Oxidation, Coordination and Nickel-Mediated Deconstruction of a Highly Electron-Rich Diboron Analogue of 1,3,5-Hexatriene. Angewandte Chemie (International Ed. in English). PMID 32449598 DOI: 10.1002/Anie.202006131  0.284
1998 Engels B, Lennartz C, Hanrath M, Schmittel M, Strittmatter M. Regioselectivity of Biradical Cyclizations of Enyne-Allenes: Influence of Substituents on the Switch from the Myers-Saito to the Novel C2-C6 Cyclization Angewandte Chemie International Edition. 37: 1960-1963. DOI: 10.1002/(Sici)1521-3773(19980803)37:13/14<1960::Aid-Anie1960>3.0.Co;2-3  0.283
2001 Suter HU, Engels B, Lunell S. Was H2− observed in solid H2? A theoretical answer Advances in Quantum Chemistry. 40: 133-142. DOI: 10.1016/S0065-3276(01)40012-8  0.282
2009 Christl M, Engels B. Stable five-membered-ring allenes with second-row elements only: not allenes, but zwitterions. Angewandte Chemie (International Ed. in English). 48: 1538-9; author reply. PMID 19123205 DOI: 10.1002/Anie.200803476  0.279
2019 Ertl J, Ortiz-Soto ME, Le TA, Bechold J, Shan J, Teßmar J, Engels B, Seibel J. Tuning the product spectrum of a glycoside hydrolase enzyme by a combination of site-directed mutagenesis and tyrosine-specific chemical modification. Chemistry (Weinheim An Der Bergstrasse, Germany). PMID 30820987 DOI: 10.1002/Chem.201900576  0.278
2020 Thiess T, Bélanger-Chabot G, Fantuzzi F, Michel M, Ernst M, Engels B, Braunschweig H. Diborane(4) Azides: High-Energy Molecules as Surprisingly Stable Sources of Transient Iminoboranes. Angewandte Chemie (International Ed. in English). PMID 32270577 DOI: 10.1002/Anie.202003050  0.277
2005 Arnone M, Hartung J, Engels B. On the homolytic cleavage of the N,O bond in N-(methoxy)pyridine-2(1H)-thione and N-(methoxy)thiazole-2(3H)-thione in thermally and photochemically induced reactions: a theoretical study. The Journal of Physical Chemistry. A. 109: 5943-50. PMID 16833928 DOI: 10.1021/Jp044163B  0.276
2001 Schmittel M, Steffen J, Maywald M, Engels B, Helten H, Musch P. Ring size effects in the C2–C6 biradical cyclisation of enyne–allenes and the relevance for neocarzinostatin Journal of the Chemical Society-Perkin Transactions 1. 1331-1339. DOI: 10.1039/B102380M  0.273
2017 Fuchs F, Schmitt S, Walter C, Engels B, Herzig EM, Müller-Buschbaum P, Dyakonov V, Deibel C. Vibrational Spectroscopy of a Low-Band-Gap Donor–Acceptor Copolymer and Blends The Journal of Physical Chemistry C. 121: 19543-19547. DOI: 10.1021/Acs.Jpcc.7B03429  0.269
2020 Deutsch M, Wirsing S, Kaiser D, Fink RF, Tegeder P, Engels B. Geometry relaxation-mediated localization and delocalization of excitons in organic semiconductors: A quantum chemical study. The Journal of Chemical Physics. 153: 224104. PMID 33317307 DOI: 10.1063/5.0028943  0.269
2018 Ortiz-Soto ME, Ertl J, Mut J, Adelmann J, Le TA, Shan J, Teßmar J, Schlosser A, Engels B, Seibel J. Product-oriented chemical surface modification of a levansucrase (SacB) an ene-type reaction. Chemical Science. 9: 5312-5321. PMID 30009003 DOI: 10.1039/C8Sc01244J  0.268
1998 Perić M, Ostojić B, Schäfer B, Engels B. Erratum to “Ab initio treatment of the Renner-Teller effect in tetra-atomic molecules undergoing large amplitude bending vibrations” Chemical Physics. 231: 105. DOI: 10.1016/S0301-0104(98)00082-2  0.267
2000 Ihmels H, Engels B, Faulhaber K, Lennartz C. New Dyes Based on Amino‐Substituted Acridizinium Salts‐Synthesis and Exceptional Photochemical Properties Chemistry: a European Journal. 6: 2854-2864. PMID 10985733 DOI: 10.1002/1521-3765(20000804)6:15<2854::Aid-Chem2854>3.0.Co;2-5  0.261
2018 Banerjee J, Behnle S, Galbraith MCE, Settels V, Engels B, Tonner R, Fink RF. Comparison of the periodic slab approach with the finite cluster description of metal-organic interfaces at the example of PTCDA on Ag(110). Journal of Computational Chemistry. PMID 29399820 DOI: 10.1002/Jcc.25159  0.259
2007 Patrakov AE, Fink RF, Fink K, Engels B. Model computations for Cd adsorption on the (001) surface of CdTe Physica Status Solidi (C) Current Topics in Solid State Physics. 4: 3191-3203. DOI: 10.1002/Pssc.200775415  0.257
2020 Rempel A, Mellerup S, Fantuzzi F, Herzog A, Deißenberger A, Bertermann R, Engels B, Braunschweig H. Functionalization of N2 via Formal 1,3-Haloboration of a Tungsten(0) σ-Dinitrogen Complex. Chemistry (Weinheim An Der Bergstrasse, Germany). PMID 32957161 DOI: 10.1002/Chem.202002678  0.257
2001 Schäfer-Bung B, Engels B, Taylor TR, Neumark DM, Botschwina P, Perić M. Measurement and theoretical simulation of the HCCO - anion photoelectron spectrum Journal of Chemical Physics. 115: 1777-1788. DOI: 10.1063/1.1378041  0.256
1998 Schmittel M, Steffen JP, Engels B, Lennartz C, Hanrath M. Two Novel Thermal Biradical Cyclizations in Theory and Experiment: New Synthetic Routes to 6H-Indolo[2,3-b]quinolines and 2-Aminoquinolines from Enyne-Carbodiimides. Angewandte Chemie (International Ed. in English). 37: 2371-2373. PMID 29710960 DOI: 10.1002/(Sici)1521-3773(19980918)37:17<2371::Aid-Anie2371>3.0.Co;2-N  0.256
2019 Uhlenbrock N, Smith S, Weisner J, Landel I, Lindemann M, Le TA, Hardick J, Gontla R, Scheinpflug R, Czodrowski P, Janning P, Depta L, Quambusch L, Müller MP, Engels B, et al. Structural and chemical insights into the covalent-allosteric inhibition of the protein kinase Akt. Chemical Science. 10: 3573-3585. PMID 30996949 DOI: 10.1039/C8Sc05212C  0.254
2007 Stepanenko S, Engels B. Gradient tabu search. Journal of Computational Chemistry. 28: 601-11. PMID 17186482 DOI: 10.1002/Jcc.20564  0.253
2019 Ertl J, Ortiz‐Soto ME, Le TA, Bechold J, Shan J, Teßmar J, Engels B, Seibel J. Cover Feature: Tuning the Product Spectrum of a Glycoside Hydrolase Enzyme by a Combination of Site‐Directed Mutagenesis and Tyrosine‐Specific Chemical Modification (Chem. Eur. J. 26/2019) Chemistry – a European Journal. 25: 6456-6456. DOI: 10.1002/Chem.201901004  0.252
2006 Musch P, Engels B. DIESEL-MP2: a new program to perform large-scale multireference-MP2 computations. Journal of Computational Chemistry. 27: 1055-62. PMID 16685716 DOI: 10.1002/Jcc.20416  0.252
1999 Marx D, Engels B, Bühl M, Saalfrunk P. Theoretische Chemie 1998 Nachrichten Aus Chemie, Technik Und Laboratorium. 47: 186-195. DOI: 10.1002/Nadc.19990470212  0.25
2009 Stepanenko S, Engels B. Tabu search based strategies for conformational search. The Journal of Physical Chemistry. A. 113: 11699-705. PMID 19769347 DOI: 10.1021/Jp9028084  0.25
2014 Topczak AK, Roller T, Engels B, Brütting W, Pflaum J. Nonthermally activated exciton transport in crystalline organic semiconductor thin films Physical Review B - Condensed Matter and Materials Physics. 89. DOI: 10.1103/Physrevb.89.201203  0.247
2008 Marian CM, Neese F, Engels B, Grimme S, Perić M. Theoretical spectroscopy and its impact on experiment Chemical Physics. 343: vii-ix. DOI: 10.1016/J.Chemphys.2008.01.001  0.244
2013 Braunschweig H, Dyakonov V, Engels B, Falk Z, Hörl C, Klein JH, Kramer T, Kraus H, Krummenacher I, Lambert C, Walter C. Mehrfache Reduktion von 2,5-Bis(borolyl)thiophen: Isolierung eines negativen Bipolarons durch Komproportionierung Angewandte Chemie. 125: 13088-13092. DOI: 10.1002/Ange.201306969  0.244
2013 Zieschang F, Schmiedel A, Holzapfel M, Ansorg K, Engels B, Lambert C. Solvent controlled energy transfer processes in triarylamine-triazole based dendrimers Journal of Physical Chemistry C. 117: 19816-19831. DOI: 10.1021/Jp404708X  0.243
2005 Schwarz R, Musch P, von Kamp A, Engels B, Schirmer H, Schuster S, Dandekar T. YANA - a software tool for analyzing flux modes, gene-expression and enzyme activities. Bmc Bioinformatics. 6: 135. PMID 15929789 DOI: 10.1186/1471-2105-6-135  0.243
2010 Patrakov AE, Fink RF, Fink K, Schmidt TC, Engels B. Density-functional study on the basic solid state physics migration of cd and te adsorbates on the (001) surface of cdte Physica Status Solidi (B) Basic Research. 247: 937-944. DOI: 10.1002/Pssb.201046080  0.238
2009 Christl M, Fischer H, Arnone M, Engels B. 1-Phenyl-1,2-cyclohexadiene: astoundingly high enantioselectivities on generation in a Doering-Moore-Skattebøl reaction and interception by activated olefins. Chemistry (Weinheim An Der Bergstrasse, Germany). 15: 11266-72. PMID 19746463 DOI: 10.1002/Chem.200900718  0.238
2001 Musch PW, Engels B. Which Structural Elements Are Relevant for the Efficacy of Neocarzinostatin? Angewandte Chemie (International Ed. in English). 40: 3833-3836. PMID 29712126 DOI: 10.1002/1521-3773(20011015)40:20<3833::Aid-Anie3833>3.0.Co;2-N  0.235
2013 Walter C, Krämer V, Settels V, Engels B. Theoretical modeling: Interference processes in organic solar cells | Störprozesse in organischen Solarzellen Chemie in Unserer Zeit. 47: 142. DOI: 10.1002/Ciuz.201390025  0.233
1998 Schmittel M, Steffen J, Engels B, Lennartz C, Hanrath M. Zwei neue thermische Diradikal-Cyclisierungen in Theorie und Experiment: neue Syntheserouten zu 6H-Indolo[2,3-b]chinolinen und 2-Aminochinolinen aus Enincarbodiimiden Angewandte Chemie. 110: 2531-2533. DOI: 10.1002/(Sici)1521-3757(19980904)110:17<2531::Aid-Ange2531>3.0.Co;2-2  0.228
2011 Ansorg K, Braunschweig H, Chiu CW, Engels B, Gamon D, Hügel M, Kupfer T, Radacki K. The pentaphenylborole-2,6-lutidine adduct: a system with unusual thermochromic and photochromic properties. Angewandte Chemie (International Ed. in English). 50: 2833-6. PMID 21387499 DOI: 10.1002/Anie.201006234  0.226
2019 Pranckevicius C, Herok C, Fantuzzi F, Engels B, Braunschweig H. Bindungsstärkende Rückbindung in Aminoborylen‐stabilisierten Aminoborylenen: an der Grenze zwischen Borylenen und Diborenen Angewandte Chemie. 131: 13025-13029. DOI: 10.1002/Ange.201906671  0.225
2021 Jia X, Nitsch J, Wu Z, Friedrich A, Krebs J, Krummenacher I, Fantuzzi F, Braunschweig H, Moos M, Lambert C, Engels B, Marder TB. One- and two-electron reduction of triarylborane-based helical donor-acceptor compounds. Chemical Science. 12: 11864-11872. PMID 34659727 DOI: 10.1039/d1sc02409d  0.223
2008 Stepanenko S, Engels B. New Tabu Search based global optimization methods outline of algorithms and study of efficiency Journal of Computational Chemistry. 29: 768-780. PMID 17910004 DOI: 10.1002/Jcc.20830  0.223
2016 Bellinger D, Settels V, Liu W, Fink RF, Engels B. Influence of a polarizable surrounding on the electronically excited states of aggregated perylene materials Journal of Computational Chemistry. 37: 1601-1610. DOI: 10.1002/jcc.24376  0.221
2008 Engels B. Computational Organic Chemistry. Von Steven M. Bachrach. Angewandte Chemie. 120: 2374-2375. DOI: 10.1002/Ange.200785539  0.22
2021 Gerlach M, Fantuzzi F, Wohlfart L, Kopp K, Engels B, Bozek J, Nicolas C, Mayer D, Gühr M, Holzmeier F, Fischer I. Fragmentation of isocyanic acid, HNCO, following core excitation and ionization. The Journal of Chemical Physics. 154: 114302. PMID 33752348 DOI: 10.1063/5.0044506  0.22
1998 Schmittel M, Steffen J, Wencesla Ángel M, Engels B, Lennartz C, Hanrath M. Zwei neue thermische Diradikal- Cyclisierungen von Eninketeniminen: Theorie, Experiment und Synthesepotential Angewandte Chemie. 110: 1633-1635. DOI: 10.1002/(Sici)1521-3757(19980605)110:11<1633::Aid-Ange1633>3.0.Co;2-Z  0.214
2019 Deissenberger A, Welz E, Drescher R, Krummenacher I, Dewhurst RD, Engels B, Braunschweig H. Eine neue Strukturklasse neutraler borhaltiger Diradikale verbrückt über zwei Kohlenstoffatome Angewandte Chemie. 131: 1857-1861. DOI: 10.1002/Ange.201813335  0.214
2023 Wirsing S, Hänsel M, Craciunescu L, Belova V, Schreiber F, Broch K, Engels B, Tegeder P. Adsorption Structures Affecting the Electronic Properties and Photoinduced Charge Transfer at Perylene-Based Molecular Interfaces. Chemistry, An Asian Journal. e202300386. PMID 37428120 DOI: 10.1002/asia.202300386  0.214
2021 Eltschkner S, Kehrein J, Le TA, Davoodi S, Merget B, Basak S, Weinrich JD, Schiebel J, Tonge PJ, Engels B, Sotriffer C, Kisker C. A Long Residence Time Enoyl-Reductase Inhibitor Explores an Extended Binding Region with Isoenzyme-Dependent Tautomer Adaptation and Differential Substrate-Binding Loop Closure. Acs Infectious Diseases. PMID 33710875 DOI: 10.1021/acsinfecdis.0c00437  0.21
1998 Engels B, Lennartz C, Hanrath M, Schmittel M, Strittmatter M. Regioselektivität der Diradikal-Cyclisierung von Eninallenen: Einfluß der Substituenten auf den Wechsel von der Myers-Saito- zur C2-C6-Cyclisierung Angewandte Chemie. 110: 2067-2070. DOI: 10.1002/(Sici)1521-3757(19980703)110:13/14<2067::Aid-Ange2067>3.0.Co;2-P  0.209
1993 Engels B. Study of influences of various excitation classes onab initio calculated isotropic hyperfine coupling constants Theoretica Chimica Acta. 86: 429-437. DOI: 10.1007/BF01122433  0.207
2018 Seufert J, Welz E, Krummenacher I, Paprocki V, Böhnke J, Hagspiel S, Dewhurst RD, Tacke R, Engels B, Braunschweig H. Isolierung und Charakterisierung von kristallinen, neutralen Diboran(4)‐Radikalen Angewandte Chemie. 130: 10912-10915. DOI: 10.1002/Ange.201804048  0.207
2009 Engels B, Christl M. What controls the reactivity of 1,3-dipolar cycloadditions? Angewandte Chemie (International Ed. in English). 48: 7968-70. PMID 19760684 DOI: 10.1002/Anie.200902263  0.207
2004 Leusser D, Henn J, Kocher N, Engels B, Stalke D. S=N versus S+-N-: an experimental and theoretical charge density study. Journal of the American Chemical Society. 126: 1781-93. PMID 14871110 DOI: 10.1021/JA038941+  0.206
2024 Dhara D, Endres L, Krummenacher I, Arrowsmith M, Dewhurst RD, Engels B, Bertermann R, Finze M, Demeshko S, Meyer F, Fantuzzi F, Braunschweig H. Synthesis and Reactivity of a Dialane-Bridged Diradical. Angewandte Chemie (International Ed. in English). e202401052. PMID 38415886 DOI: 10.1002/anie.202401052  0.205
2022 Hagspiel S, Fantuzzi F, Arrowsmith M, Gärtner A, Fest M, Weiser J, Engels B, Helten H, Braunschweig H. Modulation of the Naked-eye and Fluorescence Color of a Protonated Boron-doped Thiazolothiazole by Anion-dependent Hydrogen Bonding. Chemistry (Weinheim An Der Bergstrasse, Germany). PMID 35652449 DOI: 10.1002/chem.202201398  0.205
2001 Adam W, Bottke N, Engels B, Krebs O. An experimental and computational study on the reactivity and regioselectivity for the nitrosoarene ene reaction: comparison with triazolinedione and singlet oxygen. Journal of the American Chemical Society. 123: 5542-8. PMID 11389637 DOI: 10.1021/Ja004356M  0.205
2009 Christl M, Engels B. Stabile Fünfring‐Allene mit ausschließlich Elementen der 2. Periode: keine Allene, sondern Zwitterionen Angewandte Chemie. 121: 1566-1567. DOI: 10.1002/Ange.200803476  0.205
2023 Sunny J, Sebastian E, Sujilkumar S, Würthner F, Engels B, Hariharan M. Unveiling the intersystem crossing dynamics in N-annulated perylene bisimides. Physical Chemistry Chemical Physics : Pccp. 25: 28428-28436. PMID 37843851 DOI: 10.1039/d3cp03888b  0.204
2010 Patrakov AE, Fink RF, Fink K, Schmidt TC, Engels B. Front Cover (Phys. Status Solidi B 4/2010) Physica Status Solidi (B). 247: NA-NA. DOI: 10.1002/Pssb.201090005  0.197
2021 Braunschweig H, Brückner T, Fantuzzi F, Stennett TE, Krummenacher I, Dewhurst RD, Engels B. Isolation of Neutral, Mono- and Dicationic B2P2 Rings by Diphosphorus Addition to a Boron-Boron Triple Bond. Angewandte Chemie (International Ed. in English). PMID 33844394 DOI: 10.1002/anie.202102218  0.196
2021 Ress L, Kaiser D, Grüne J, Gerlach M, Reusch E, Brixner T, Sperlich A, Engels B, Fischer I. Femtosecond dynamics of diphenylpropynylidene in ethanol and dichloromethane. Spectrochimica Acta. Part a, Molecular and Biomolecular Spectroscopy. 254: 119606. PMID 33740753 DOI: 10.1016/j.saa.2021.119606  0.192
2020 Thiess T, Bélanger‐Chabot G, Fantuzzi F, Michel M, Ernst M, Engels B, Braunschweig H. Diboran(4)azide als stabile Quelle für kurzlebige Iminoborane Angewandte Chemie. 132: 15608-15614. DOI: 10.1002/Ange.202003050  0.192
2021 Francisco MAS, Fantuzzi F, Cardozo TM, Esteves PM, Engels B, Oliveira RR. Taming the Antiferromagnetic Beast: Computational Design of Ultrashort Mn-Mn Bonds Stabilized by N-Heterocyclic Carbenes. Chemistry (Weinheim An Der Bergstrasse, Germany). PMID 34114702 DOI: 10.1002/chem.202101116  0.191
2004 Kocher N, Henn J, Gostevskii B, Kost D, Kalikhman I, Engels B, Stalke D. Si-E (E = N, O, F) bonding in a hexacoordinated silicon complex: new facts from experimental and theoretical charge density studies. Journal of the American Chemical Society. 126: 5563-8. PMID 15113227 DOI: 10.1021/Ja038459R  0.19
2009 Engels B, Christl M. Was kontrolliert die Reaktivität bei 1,3-dipolaren Cycloadditionen?† Angewandte Chemie. 121: 8110-8112. DOI: 10.1002/Ange.200902263  0.188
2001 Musch PW, Engels B. Welche Strukturmotive bestimmen die Wirksamkeit des Neocarzinostatins Angewandte Chemie. 113: 3951-3954. DOI: 10.1002/1521-3757(20011015)113:20<3951::Aid-Ange3951>3.0.Co;2-8  0.187
2011 Ansorg K, Braunschweig H, Chiu C, Engels B, Gamon D, Hügel M, Kupfer T, Radacki K. Das Pentaphenylborol‐2,6‐Lutidin‐Addukt: ein System mit ungewöhnlichen thermo‐ und photochromen Eigenschaften Angewandte Chemie. 123: 2885-2888. DOI: 10.1002/Ange.201006234  0.183
2020 Rang M, Fantuzzi F, Arrowsmith M, Beck E, Witte R, Matler A, Rempel A, Bischof T, Radacki K, Engels B, Braunschweig H. Reduction and Rearrangement of a Boron(I) Carbonyl Complex. Angewandte Chemie (International Ed. in English). PMID 33191596 DOI: 10.1002/anie.202014167  0.182
2021 Ramler J, Fantuzzi F, Geist F, Hanft A, Braunschweig H, Engels B, Lichtenberg C. The Dimethylbismuth Cation: Entry into Dative Bi-Bi Bonding and Unconventional Methyl Exchange. Angewandte Chemie (International Ed. in English). PMID 34378855 DOI: 10.1002/anie.202109545  0.176
2010 PLESS V, SUTER HU, ENGELS B. ChemInform Abstract: Ab initio Study of the Energy Difference Between the Cyclic and Linear Forms of the C6 Molecule. Cheminform. 25: no-no. DOI: 10.1002/CHIN.199452002  0.174
1998 Engels B, Hanrath M. A Theoretical Comparison of Two Competing Diradical Cyclizations in Enyne-Allenes:  The Myers−Saito and the Novel C2−C6Cyclization Journal of the American Chemical Society. 120: 6356-6361. DOI: 10.1021/JA973051D  0.171
2016 Weber D, Bellinger D, Engels B. New Algorithms for Global Optimization and Reaction Path Determination. Methods in Enzymology. 578: 145-67. PMID 27497166 DOI: 10.1016/bs.mie.2016.05.030  0.167
2022 Prey SE, Herok C, Fantuzzi F, Bolte M, Lerner HW, Engels B, Wagner M. Multifaceted behavior of a doubly reduced arylborane in B-H-bond activation and hydroboration catalysis. Chemical Science. 14: 849-860. PMID 36755708 DOI: 10.1039/d2sc05518j  0.163
2023 Craciunescu L, Asbach M, Wirsing S, Hammer S, Unger F, Broch K, Schreiber F, Witte G, Dreuw A, Tegeder P, Fantuzzi F, Engels B. Cluster-Based Approach Utilizing Optimally Tuned TD-DFT to Calculate Absorption Spectra of Organic Semiconductor Thin Films. Journal of Chemical Theory and Computation. 19: 9369-9387. PMID 38073092 DOI: 10.1021/acs.jctc.3c01107  0.161
2023 Dietz M, Arrowsmith M, Endres L, Paprocki V, Engels B, Braunschweig H. Synthesis and Reactivity of Highly Electron-Rich Zerovalent Group 10 Diborabenzene Pogo-Stick Complexes. Journal of the American Chemical Society. 145: 22222-22231. PMID 37782897 DOI: 10.1021/jacs.3c08323  0.158
2022 Weiser J, Cui J, Dewhurst RD, Braunschweig H, Engels B, Fantuzzi F. Structure and bonding of proximity-enforced main-group dimers stabilized by a rigid naphthyridine diimine ligand. Journal of Computational Chemistry. PMID 36054757 DOI: 10.1002/jcc.26994  0.158
2022 Craciunescu L, Wirsing S, Hammer S, Broch K, Dreuw A, Fantuzzi F, Sivanesan V, Tegeder P, Engels B. Accurate Polarization-Resolved Absorption Spectra of Organic Semiconductor Thin Films Using First-Principles Quantum-Chemical Methods: Pentacene as a Case Study. The Journal of Physical Chemistry Letters. 3726-3731. PMID 35442698 DOI: 10.1021/acs.jpclett.2c00573  0.157
2022 Maier M, Klopf J, Glasmacher C, Fantuzzi F, Bachmann J, Ayhan O, Koner A, Engels B, Helten H. Electrophilic activation of difunctional aminoboranes: B-N coupling intramolecular Cl/Me exchange. Chemical Communications (Cambridge, England). 58: 4464-4467. PMID 35293910 DOI: 10.1039/d2cc00976e  0.157
2020 Hammer S, Zeiser C, Deutsch M, Engels B, Broch K, Pflaum J. Spatial Anisotropy of Charge Transfer at Perfluoropentacene-Pentacene (001) Single-Crystal Interfaces and its Relevance for Thin Film Devices. Acs Applied Materials & Interfaces. 12: 53547-53556. PMID 33167608 DOI: 10.1021/acsami.0c17152  0.151
2020 Schmidt U, Fantuzzi F, Arrowsmith M, Hermann A, Prieschl D, Rempel A, Engels B, Braunschweig H. Tuneable reduction of cymantrenylboranes to diborenes or borylene-derived boratafulvenes. Chemical Communications (Cambridge, England). 56: 14809-14812. PMID 33140760 DOI: 10.1039/d0cc06398c  0.147
2021 Schmid P, Fantuzzi F, Klopf J, Schröder NB, Dewhurst RD, Braunschweig H, Engel V, Engels B. Front Cover: Twisting versus Delocalization in CAAC‐ and NHC‐Stabilized Boron‐Based Biradicals: The Roles of Sterics and Electronics (Chem. Eur. J. 16/2021) Chemistry – a European Journal. 27: 5051-5051. DOI: 10.1002/CHEM.202005225  0.147
2010 SCHMITTEL M, STEFFEN J, ENGELS B, LENNARTZ C, HANRATH M. ChemInform Abstract: Thermal and Electron Transfer Induced Reactions of Enediynes and Enyne-Allenes. Part 13. Two Novel Thermal Biradical Cyclizations in Theory and Experiment: New Synthetic Routes to 6H-Indolo[2,3-b]quinolines and 2-Aminoquinolines from Cheminform. 30: no-no. DOI: 10.1002/CHIN.199903046  0.145
2010 SCHMITTEL M, STEFFEN J, WENCESLA ANGEL MA, ENGELS B, LENNARTZ C, HANRATH M. ChemInform Abstract: Thermal and Electron Transfer Induced Reactions of Enediynes and Enyne-Allenes. Part 12. Two Novel Thermal Biradical Cyclizations of Enyne-Ketenimines: Theory, Experiment, and Synthetic Potential. Cheminform. 29: no-no. DOI: 10.1002/CHIN.199840111  0.142
2024 Unger F, Lepple D, Asbach M, Craciunescu L, Zeiser C, Kandolf AF, Fišer Z, Hagara J, Hagenlocher J, Hiller S, Haug S, Deutsch M, Grüninger P, Novák J, Bettinger HF, ... ... Engels B, et al. Optical Absorption Properties in Pentacene/Tetracene Solid Solutions. The Journal of Physical Chemistry. A. PMID 38232326 DOI: 10.1021/acs.jpca.3c06737  0.142
1998 Perić M, Engels B, Hanrath M. Ab initio study of the electronic spectrum of C2H2+. Chemical Physics. 238: 33-46. DOI: 10.1016/S0301-0104(98)00294-8  0.139
2010 Adam W, Bottke N, Engels B, Krebs O. ChemInform Abstract: An Experimental and Computational Study on the Reactivity and Regioselectivity for the Nitrosoarene Ene Reaction: Comparison with Triazolinedione and Singlet Oxygen Cheminform. 32: no-no. DOI: 10.1002/CHIN.200136031  0.135
2021 Maiti A, Zhang F, Krummenacher I, Bhattacharyya M, Mehta S, Moos M, Lambert C, Engels B, Mondal A, Braunschweig H, Ravat P, Jana A. Anionic Boron- and Carbon-Based Hetero-Diradicaloids Spanned by a -Phenylene Bridge. Journal of the American Chemical Society. PMID 33651600 DOI: 10.1021/jacs.0c12624  0.135
2020 Roy DK, Tröster T, Fantuzzi F, Dewhurst RD, Lenczyk C, Radacki K, Pranckevicius C, Engels B, Braunschweig H. Isolation and Reactivity of an s-Block Metal Antiaromatic. Angewandte Chemie (International Ed. in English). PMID 33210400 DOI: 10.1002/anie.202014557  0.133
2022 Cui J, Weiser J, Fantuzzi F, Dietz M, Yatsenko Y, Häfner A, Nees S, Krummenacher I, Zhang M, Hammond K, Roth P, Lu W, Dewhurst RD, Engels B, Braunschweig H. A rigid redox-active-ligand-supported bis(germylene) as a two-centre six-electron donor. Chemical Communications (Cambridge, England). PMID 36377608 DOI: 10.1039/d2cc05325j  0.127
2021 do Pim WD, Silva IF, da Silva Júnior EN, Stumpf HO, Oliveira WXC, Pedroso EF, Pinheiro CB, Journaux Y, Fantuzzi F, Krummenacher I, Braunschweig H, Engels B, Cano J, Julve M, Pereira CLM. Unexpected formation of a dodecanuclear {CoII6CuII6} nanowheel under ambient conditions: magneto-structural correlations. Dalton Transactions (Cambridge, England : 2003). 50: 12430-12434. PMID 34545875 DOI: 10.1039/d1dt02268g  0.122
2023 Endres S, Ehrmanntraut S, Endres L, Can K, Kraft C, Rasmussen T, Luxenhofer R, Böttcher B, Engels B, Pöppler AC. Structural Investigation on How Guest Loading of Poly(2-oxazoline)-Based Micelles Affects the Interaction with Simulated Intestinal Fluids. Acs Biomaterials Science & Engineering. PMID 37441793 DOI: 10.1021/acsbiomaterials.3c00645  0.119
1993 Gittins C, Harris N, Field R, Verges J, Effantin C, Bernard A, Dincan J, Ernst W, Bundgen P, Engels B. Analysis and Deperturbation of the C2Π and D2Σ+ States of CaF Journal of Molecular Spectroscopy. 161: 303-311. DOI: 10.1006/jmsp.1993.1236  0.118
1994 Huang M, Suter H, Engels B. Theoretical study of the dimethylamino radical (CH3)2N and its protonated cation (CH3)2NH+ Chemical Physics. 183: 27-36. DOI: 10.1016/0301-0104(94)00056-5  0.094
2010 Musch PW, Engels B. ChemInform Abstract: The Importance of the Ene Reaction for the C2-C6 Cyclization of Enyne-Allenes (I) and (II). Cheminform. 32: no-no. DOI: 10.1002/CHIN.200138045  0.083
2010 Schmittel M, Steffen J, Maywald M, Engels B, Helten H, Musch P. ChemInform Abstract: Ring Size Effects in the C2-C6 Biradical Cyclization of Enyne-Allenes and the Relevance for Neocarzinostatin. Cheminform. 32: no-no. DOI: 10.1002/CHIN.200146260  0.082
2007 Noller B, Maksimenka R, Fischer I, Armone M, Engels B, Alcaraz C, Poisson L, Mestdagh JM. Femtosecond dynamics of the tert-butyl radical, t-C4H 9 Journal of Physical Chemistry A. 111: 1771-1779. DOI: 10.1021/jp0660839  0.072
2023 Maiti A, Zhang F, Krummenacher I, Bhattacharyya M, Mehta S, Moos M, Lambert C, Engels B, Mondal A, Braunschweig H, Ravat P, Jana A. Correction to "Anionic Boron- and Carbon-Based Hetero-Diradicaloids Spanned by a -Phenylene Bridge". Journal of the American Chemical Society. 145: 18684. PMID 37578109 DOI: 10.1021/jacs.3c07298  0.071
2000 Hoffmann MFH, Brueckner AM, Hupp T, Engels B, Diederichsen U. ChemInform Abstract: Specific Purine-Purine Base Pairing in Linear Alanyl-Peptide Nucleic Acids. Cheminform. 31: no-no. DOI: 10.1002/CHIN.200052202  0.068
2001 Musch PW, Engels B. Which Structural Elements Are Relevant for the Efficacy of Neocarzinostatin? We thank Prof. Dr. M. Schmittel who brought this problem to our attention. P.W.M. thanks the Stiftung Stipendien-Fonds des Verbandes der Chemischen Industrie for a graduate scholarship. Angewandte Chemie (International Ed. in English). 40: 3833-3836. PMID 11668548 DOI: 10.1002/1521-3773(20011015)40:20<3833::AID-ANIE3833>3.0.CO;2-N  0.059
2007 Stepanenko S, Engels B. Gradient tabu search Journal of Computational Chemistry. 28: 601-611. DOI: 10.1002/jcc.20564  0.039
2004 Schultmann F, Engels B, Rentz O. Flowsheeting-based simulation of recycling concepts in the metal industry Journal of Cleaner Production. 12: 737-751. DOI: 10.1016/S0959-6526(03)00050-7  0.03
2003 Schultmann F, Engels B, Rentz O. Closed-Loop Supply Chains for Spent Batteries Interfaces. 33: 57-71. DOI: 10.1287/inte.33.6.57.25183  0.025
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