| 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 |
0.471 |
|
| 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 |
0.527 |
|
| 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 |
0.609 |
|
| 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 |
0.478 |
|
| 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 |
0.726 |
|
| 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 |
0.521 |
|
| 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 |
0.657 |
|
| 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 |
0.313 |
|
| 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 |
0.318 |
|
| 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 |
0.516 |
|
| 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 |
0.476 |
|
| 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 |
0.531 |
|
| 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 |
0.553 |
|
| 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 |
0.503 |
|
| 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 |
0.548 |
|
| 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 |
0.544 |
|
| 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 |
0.556 |
|
| 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 |
0.54 |
|
| 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 |
0.306 |
|
| 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 |
0.534 |
|
| 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 |
0.365 |
|
| 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 |
0.469 |
|
| 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 |
0.445 |
|
| 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 π-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 |
0.655 |
|
| 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 |
0.649 |
|
| 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 |
0.314 |
|
| 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 |
0.668 |
|
| 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 |
0.551 |
|
| 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 |
0.545 |
|
| 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 |
0.579 |
|
| 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 |
0.495 |
|
| 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 |
0.484 |
|
| 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 |
0.556 |
|
| 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 |
0.65 |
|
| 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 |
0.565 |
|
| 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 |
0.563 |
|
| 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 |
0.375 |
|
| 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 |
0.346 |
|
| 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 |
0.546 |
|
| 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 |
0.543 |
|
| 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 |
0.338 |
|
| 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 OCH 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 |
0.358 |
|
| 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 |
0.515 |
|
| 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 |
|
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