piwik-script

English Intern
    Prof. Dr. B. Engels
    [ 2019 ] [ 2018 ] [ 2017 ] [ 2016 ] [ 2015 ] [ 2014 ] [ 2013 ] [ 2012 ] [ 2011 ] [ 2010 ] [ 2009 ] [ 2008 ] [ 2007 ] [ 2006 ] [ 2005 ] [ 2004 ] [ 2003 ] [ 2002 ] [ 2001 ] [ 2000 ] [ 1999 ] [ 1998 ] [ 1997 ] [ 1996 ] [ 1995 ] [ 1994 ] [ 1993 ] [ 1992 ] [ 1991 ] [ 1990 ] [ 1989 ] [ 1988 ] [ 1987 ] [ 1986 ]

    2019[ nach oben ]

    • Tuning the product spectrum of a glycoside hydrolase enzyme by a combination of site‐directed mutagenesis and tyrosine‐specific chemical modification.Ertl, Julia; Ortiz-Soto, Maria Elena; Le, Thien Anh; Bechold, Julian; Shan, Junwen; Teßmar, Jörg; Engels, Bernd; Seibel, Jürgen in Chemistry - A European Journal (2019).
       
    • Structural and chemical insights into the covalent-allosteric inhibition of the protein kinase Akt.Uhlenbrock, Niklas; Smith, Steven; Weisner, Jörn; Landel, Ina; Lindemann, Marius; Le, Thien Anh; Hardick, Julia; Gontla, Rajesh; Scheinpflug, Rebekka; Czodrowski, Paul; Janning, Petra; Depta, Laura; Quambusch, Lena; Müller, Matthias P.; Engels, Bernd; Rauh, Daniel in Chem. Sci. (2019). -.
       
    • Pentadiynylidene and its Methyl-Substituted Derivates: Threshold Photoelectron Spectroscopy of R1-C5-R2 Triplet Carbon Chains.Reusch, Engelbert; Kaiser, Dustin; Schleier, Domenik; Buschmann, Rachel; Krüger, Anke; Hermann, Thomas; Engels, Bernd; Fischer, Ingo; Hemberger, Patrick in The Journal of Physical Chemistry A (2019).
       
    • Inhibitor-Induced Dimerization of an Essential Oxidoreductase from African Trypanosomes.Wagner, Annika; Le, Thien Anh; Brennich, Martha; Klein, Philipp; Bader, Nicole; Diehl, Erika; Paszek, Daniel; Weickhmann, A. Katharina; Dirdjaja, Natalie; Krauth-Siegel, R. Luise; Engels, Bernd; Opatz, Till; Schindelin, Hermann; Hellmich, Ute A. in Angewandte Chemie International Edition (2019). 58(11) 3640--3644.
       

    2018[ nach oben ]

    • Nitrogen fixation and reduction at boron.Légaré, Marc-André; Bélanger-Chabot, Guillaume; Dewhurst, Rian D.; Welz, Eileen; Krummenacher, Ivo; Engels, Bernd; Braunschweig, Holger in Science (2018). 359(6378) 896--900.
       
    • Isolation of diborenes and their 90°-twisted diradical congeners.Böhnke, Julian; Dellermann, Theresa; Celik, Mehmet Ali; Krummenacher, Ivo; Dewhurst, Rian D.; Demeshko, Serhiy; Ewing, William C.; Hammond, Kai; Heß, Merlin; Bill, Eckhard; Welz, Eileen; Röhr, Merle I. S.; Mitrić, Roland; Engels, Bernd; Meyer, Franc; Braunschweig, Holger in Nature Communications (2018). 9(1) 1197--.
       
    • Product-oriented chemical surface modification of a levansucrase (SacB) via an ene-type reaction.Ortiz-Soto, Maria Elena; Ertl, Julia; Mut, Jürgen; Adelmann, Juliane; Le, Thien Anh; Shan, Junwen; Teßmar, Jörg; Schlosser, Andreas; Engels, Bernd; Seibel, Jürgen in Chemical Science (2018). 9(24) 5312--5321.
       
    • Mechanistical Insights into the Bioconjugation Reaction of Triazolinediones with Tyrosine.Kaiser, Dustin; Winne, Johan M.; Ortiz-Soto, Maria Elena; Seibel, Jürgen; Le, Thien A.; Engels, Bernd in The Journal of Organic Chemistry (2018). 83(17) 10248--10260.
       
    • Comparison of the periodic slab approach with the finite cluster description of metal-organic interfaces at the example of PTCDA on Ag(110).Banerjee, Jaita; Behnle, Stefan; Galbraith, Martin C. E.; Settels, Volker; Engels, Bernd; Tonner, Ralf; Fink, Reinhold F. in Journal of Computational Chemistry (2018). 39(14) 844--852.
       
    • The ortho-benzyne cation is not planar.Kaiser, D.; Reusch, E.; Hemberger, P.; Bodi, A.; Welz, E.; Engels, B.; Fischer, I. in Phys. Chem. Chem. Phys. (2018). 20(6) 3988-3996.
       

    2017[ nach oben ]

    • 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.Bellinger, Daniel; Pflaum, Jens; Brüning, Christoph; Engel, Volker; Engels, Bernd in Physical Chemistry Chemical Physics (2017). 19(3) 2434--2448.
       
    • Electronic Structure and Excited-State Dynamics of an Arduengo-Type Carbene and its Imidazolone Oxidation Product.Schmitt, Hans-Christian; Flock, Marco; Welz, Eileen; Engels, Bernd; Schneider, Heidi; Radius, Udo; Fischer, Ingo in Chemistry - A European Journal (2017). 23(13) 3084--3090.
       
    • The dimer-approach to characterize opto-electronic properties of and exciton trapping and diffusion in organic semiconductor aggregates and crystals.Engels, Bernd; Engel, Volker in Phys. Chem. Chem. Phys. (2017). 19(20) 12604-12619.
       
    • Vibrational Spectroscopy of a Low-Band-Gap DonortextendashAcceptor Copolymer and Blends.Fuchs, Franziska; Schmitt, Simon; Walter, Christof; Engels, Bernd; Herzig, Eva M.; Müller-Buschbaum, Peter; Dyakonov, Vladimir; Deibel, Carsten in The Journal of Physical Chemistry C (2017). 121(36) 19543--19547.
       
    • 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 singlettextendashtriplet gaps.Brückner, Charlotte; Engels, Bernd in Chemical Physics (2017). 482 319--338.
       
    • 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.Brückner, Charlotte; Stolte, Matthias; Würthner, Frank; Pflaum, Jens; Engels, Bernd in Journal of Physical Organic Chemistry (2017). 30 1-13.
       

    2016[ nach oben ]

    • 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.Walter, Christof; Krämer, Veronika; Engels, Bernd in International Journal of Quantum Chemistry (2016). 117(6) e25337.
       
    • StructuretextendashProperty Relationships from Atomistic Multiscale Simulations of the Relevant Processes in Organic Solar Cells. I. Thermodynamic Aspects.Brückner, Charlotte; Würthner, Frank; Meerholz, Klaus; Engels, Bernd in The Journal of Physical Chemistry C (2016). 121(1) 4--25.
       
    • Charge carrier mobilities in organic semiconductor crystals based on the spectral overlap.Stehr, Vera; Fink, Reinhold F.; Deibel, Carsten; Engels, Bernd in Journal of Computational Chemistry (2016). 37(23) 2146--2156.
       
    • Theoretical investigation of the interactions between the \($\uppi$\)-systems of molecular organic semiconductors and an analysis of the contributions of repulsion and electrostatics.Brückner, Charlotte; Walter, Christof; Engels, Bernd in International Journal of Quantum Chemistry (2016). 116(15) 1138--1152.
       
    • Influence of a polarizable surrounding on the electronically excited states of aggregated perylene materials.Bellinger, Daniel; Settels, Volker; Liu, Wenlan; Fink, Reinhold F.; Engels, Bernd in Journal of Computational Chemistry (2016). 37(17) 1601--1610.
       
    • A theoretical description of charge reorganization energies in molecular organic P‐type semiconductors.Brückner, Charlotte; Engels, Bernd in Journal of Computational Chemistry (2016). 79 1335-1344.
       
    • Quantum Chemical-Based Protocol for the Rational Design of Covalent Inhibitors.Schirmeister, Tanja; Kesselring, Jochen; Jung, Sascha; Schneider, Thomas H.; Weickert, Anastasia; Becker, Johannes; Lee, Wook; Bamberger, Denise; Wich, Peter R.; Distler, Ute; Tenzer, Stefan; Johé, Patrick; Hellmich, Ute A.; Engels, Bernd in Journal of the American Chemical Society (2016). 138(27) 8332--8335.
       
    • Experimental and theoretical investigations into the stability of cyclic aminals.Sawatzky, Edgar; Drakopoulos, Antonios; Rölz, Martin; Sotriffer, Christoph; Engels, Bernd; Decker, Michael in Beilstein Journal of Organic Chemistry (2016). 12 2280--2292.
       
    • Dipeptidyl Nitroalkenes as Potent Reversible Inhibitors of Cysteine Proteases Rhodesain and Cruzain.Latorre, Antonio; Schirmeister, Tanja; Kesselring, Jochen; Jung, Sascha; Johé, Patrick; Hellmich, Ute A.; Heilos, Anna; Engels, Bernd; Krauth-Siegel, R. Luise; Dirdjaja, Natalie; Bou-Iserte, Lledó; Rodr'iguez, Santiago; González, Florenci V. in ACS Medicinal Chemistry Letters (2016). 7(12) 1073--1076.
       
    • Atomistic Approach To Simulate Processes Relevant for the Efficiencies of Organic Solar Cells as a Function of Molecular Properties. II. Kinetic Aspects.Brückner, Charlotte; Würthner, Frank; Meerholz, Klaus; Engels, Bernd in The Journal of Physical Chemistry C (2016). 121(1) 26--51.
       

    2015[ nach oben ]

    • Electrostatic complementarity in pseudoreceptor modeling based on drug molecule crystal structures: the case of loxistatin acid (E64c).Shi, Ming W.; Sobolev, Alexandre N.; Schirmeister, Tanja; Engels, Bernd; Schmidt, Thomas C.; Luger, Peter; Mebs, Stefan; Dittrich, Birger; Chen, Yu-Sheng; Bąk, Joanna M.; Jayatilaka, Dylan; Bond, Charles S.; Turner, Michael J.; Stewart, Scott G.; Spackman, Mark A.; Grabowsky, Simon in New J. Chem. (2015). 39(3) 1628-1633.
       
    • Macrocyclic cis-Indolenine Squaraine Dyes as Efficient Near Infrared Emitters.Brüning, Christoph; Welz, Eileen; Heilos, Anna; Stehr, Vera; Walter, Christof; Engels, Bernd; Völker, Sebastian F.; Lambert, Christoph; Engel, Volker in The Journal of Physical Chemistry C (2015). 119(11) 6174--6180.
       
    • Electron Delocalization in Reduced Forms of 2-(BMes2)pyrene and 2,7-Bis(BMes2)pyrene.Ji, Lei; Edkins, Robert M.; Lorbach, Andreas; Krummenacher, Ivo; Brückner, Charlotte; Eichhorn, Antonius; Braunschweig, Holger; Engels, Bernd; Low, Paul J.; Marder, Todd B. in Journal of the American Chemical Society (2015). 137(21) 6750--6753.
       
    • A general ansatz for constructing quasi-diabatic states in electronically excited aggregated systems.Liu, Wenlan; Lunkenheimer, Bernd; Settels, Volker; Engels, Bernd; Fink, Reinhold F.; Köhn, Andreas in J. Chem. Phys. (2015). 143(8) 084106--.
       
    • Benchmarking Ground-State Geometries and Vertical Excitation Energies of a Selection of P-Type Semiconducting Molecules with Different Polarity.Brückner, Charlotte; Engels, Bernd in The Journal of Physical Chemistry A (2015). 119(51) 12876--12891.
       
    • StructuretextendashProperty 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.Brückner, Charlotte; Walter, Christof; Stolte, Matthias; Braïda, Beno^it; Meerholz, Klaus; Würthner, Frank; Engels, Bernd in The Journal of Physical Chemistry C (2015). 119(31) 17602--17611.
       
    • Vinyl sulfone building blocks in covalently reversible reactions with thiols.Schneider, Thomas H.; Rieger, Max; Ansorg, Kay; Sobolev, Alexandre N.; Schirmeister, Tanja; Engels, Bernd; Grabowsky, Simon in New Journal of Chemistry (2015). 39(7) 5841--5853.
       

    2014[ nach oben ]

    • Nonthermally activated exciton transport in crystalline organic semiconductor thin films.Topczak, Anna K.; Roller, Tobias; Engels, Bernd; Brütting, Wolfgang; Pflaum, Jens in Phys. Rev. B (2014). 89(20) 201203.
       
    • Phenylene Ethynylene-Tethered Perylene Bisimide Folda-Dimer and Folda-Trimer: Investigations on Folding Features in Ground and Excited States.Fimmel, Benjamin; Son, Minjung; Sung, Young Mo; Grüne, Matthias; Engels, Bernd; Kim, Dongho; Würthner, Frank in Chemistry - A European Journal (2014). 21(2) 615--630.
       
    • QM/MM Investigations Of Organic Chemistry Oriented Questions.Schmidt, Thomas C.; Paasche, Alexander; Grebner, Christoph; Ansorg, Kay; Becker, Johannes; Lee, Wook; Engels, Bernd in Electronic Effects in Organic Chemistry, B. Kirchner (red.) (2014). 25--101.
       
    • Structuretextendashproperty relationships for 1,7-diphenoxy-perylene bisimides in solution and in the solid state.Jiménez, Ángel J.; Lin, Mei-Jin; Burschka, Christian; Becker, Johannes; Settels, Volker; Engels, Bernd; Würthner, Frank in Chem. Sci. (2014). 5(2) 608--619.
       
    • Multidimensional spectroscopy of photoreactivity.Ruetzel, Stefan; Diekmann, Meike; Nuernberger, Patrick; Walter, Christof; Engels, Bernd; Brixner, Tobias in Proceedings of the National Academy of Sciences (2014). 111(13) 4764--4769.
       
    • CAST: A new program package for the accurate characterization of large and flexible molecular systems.Grebner, Christoph; Becker, Johannes; Weber, Daniel; Bellinger, Daniel; Tafipolski, Maxim; Brückner, Charlotte; Engels, Bernd in Journal of Computational Chemistry (2014). 35(24) 1801--1807.
       
    • Protocol for Rational Design of Covalently Interacting Inhibitors.Schmidt, Thomas C.; Welker, Armin; Rieger, Max; Sahu, Prabhat K.; Sotriffer, Christoph A.; Schirmeister, Tanja; Engels, Bernd in ChemPhysChem (2014). 15(15) 3226--3235.
       
    • Anisotropy of singlet exciton diffusion in organic semiconductor crystals from ab initio approaches.Stehr, V; Engels, B; Deibel, C; Fink, R. F. in J. Chem. Phys. (2014). 140(2) 024503--.
       
    • The Protonation State of Catalytic Residues in the Resting State of KasA Revisited: Detailed Mechanism for the Activation of KasA by Its Own Substrate.Lee, Wook; Engels, Bernd in Biochemistry (2014). 53(5) 919--931.
       
    • Theoretical Analysis of the Relaxation Dynamics in Perylene Bisimide Dimers Excited by Femtosecond Laser Pulses.Schubert, Alexander; Falge, Mirjam; Kess, Martin; Settels, Volker; Lochbrunner, Stefan; Strunz, Walter T.; Würthner, Frank; Engels, Bernd; Engel, Volker in The Journal of Physical Chemistry A (2014). 118(8) 1403--1412.
       
    • Singlet Exciton Diffusion in Organic Crystals Based on Marcus Transfer Rates.Stehr, Vera; Fink, Reinhold F.; Engels, Bernd; Pflaum, Jens; Deibel, Carsten in Journal of Chemical Theory and Computation (2014). 10(3) 1242--1255.
       
    • Photoisomerization among ring-open merocyanines. I. Reaction dynamics and wave-packet oscillations induced by tunable femtosecond pulses.Ruetzel, Stefan; Diekmann, Meike; Nuernberger, Patrick; Walter, Christof; Engels, Bernd; Brixner, Tobias in J. Chem. Phys. (2014). 140(22) 224310--.
       
    • Photoisomerization among ring-open merocyanines. II. A computational study.Walter, Christof; Ruetzel, Stefan; Diekmann, Meike; Nuernberger, Patrick; Brixner, Tobias; Engels, Bernd in J. Chem. Phys. (2014). 140(22) 224311--.
       
    • Identification of Ultrafast Relaxation Processes As a Major Reason for Inefficient Exciton Diffusion in Perylene-Based Organic Semiconductors.Settels, Volker; Schubert, Alexander; Tafipolski, Maxim; Liu, Wenlan; Stehr, Vera; Topczak, Anna K.; Pflaum, Jens; Deibel, Carsten; Fink, Reinhold F.; Engel, Volker; Engels, Bernd in Journal of the American Chemical Society (2014). 136(26) 9327--9337.
       
    • Evidence for Substrate Binding-Induced Zwitterion Formation in the Catalytic Cys-His Dyad of the SARS-CoV Main Protease.Paasche, Alexander; Zipper, Andreas; Schäfer, Simon; Ziebuhr, John; Schirmeister, Tanja; Engels, Bernd in Biochemistry (2014). 53(37) 5930--5946.
       
    • Effects of characteristic length scales on the exciton dynamics in rubrene single crystals.Gieseking, Björn; Schmeiler, Teresa; Müller, Benjamin; Deibel, Carsten; Engels, Bernd; Dyakonov, Vladimir; Pflaum, Jens in Phys. Rev. B (2014). 90(20) 205305.
       
    • Photoinduced Electron Transfer Dynamics in TriarylaminetextendashNaphthalene Diimide Cascades.Zieschang, Fabian; Schreck, Maximilian H.; Schmiedel, Alexander; Holzapfel, Marco; Klein, Johannes H.; Walter, Christof; Engels, Bernd; Lambert, Christoph in The Journal of Physical Chemistry C (2014). 118(48) 27698--27714.
       
    • Novel Dengue Virus NS2B/NS3 Protease Inhibitors.Wu, Hongmei; Bock, Stefanie; Snitko, Mariya; Berger, Thilo; Weidner, Thomas; Holloway, Steven; Kanitz, Manuel; Diederich, Wibke E.; Steuber, Holger; Walter, Christof; Hofmann, Daniela; Weißbrich, Benedikt; Spannaus, Ralf; Acosta, Eliana G.; Bartenschlager, Ralf; Engels, Bernd; Schirmeister, Tanja; Bodem, Jochen in Antimicrobial Agents and Chemotherapy (2014). 59 1100-1109.
       

    2013[ nach oben ]

    • Multiple Reduction States of 2,5-Bis(borolyl)thiophene: Isolation of a Negative Bipolaron via a Comproportionation Approach.Braunschweig, Holger; Dyakonov, Vladimir; Engels, Bernd; Falk, Zarah; Hörl, Christian; Klein, Johannes H.; Kramer, Thomas; Kraus, Hannes; Krummenacher, Ivo; Lambert, Christoph; Walter, Christof in Angew. Chem. Int. Ed (2013). 52 1-5.
       
    • Can Experimental Electron‐Density Studies be Used as a Tool to Predict Biologically Relevant Properties of Low‐Molecular Weight Enzyme Ligands?Grabowsky, Simon; Jayatilaka, Dylan; Fink, Reinhold F.; Schirmeister, Tanja; Engels, Bernd in Zeitschrift fuer anorganische und allgemeine Chemie (2013). 639 1905–1921.
       
    • Similarities and Differences in the Optical Response of Perylene-Based Hetero-Bichromophores and Their Monomeric Units.Selig, Ulrike; Nuernberger, Patrick; Dehm, Volker; Settels, Volker; Gsänger, Marcel; Engels, Bernd; Würthner, Frank; Brixner, Tobias in ChemPhysChem (2013). 14(7) 1413--1422.
       
    • PathOpt-A global transition state search approach: Outline of algorithm.Grebner, Christoph; Pason, Lukas P.; Engels, Bernd in Journal of Computational Chemistry (2013). 34(21) 1810--1818.
       
    • Solvent Controlled Energy Transfer Processes in Triarylamine-Triazole Based Dendrimers.Zieschang, Fabian; Schmiedel, Alexander; Holzapfel, Marco; Ansorg, Kay; Engels, Bernd; Lambert, Christoph in The Journal of Physical Chemistry C (2013). 117(39) 19816--19831.
       
    • Cation-\($\uppi$\) Interactions: Accurate Intermolecular Potential from Symmetry-Adapted Perturbation Theory.Ansorg, Kay; Tafipolsky, Maxim; Engels, Bernd in The Journal of Physical Chemistry B (2013). 117(35) 10093--10102.
       
    • Clarification on the Decarboxylation Mechanism in KasA Based on the Protonation State of Key Residues in the Acyl-Enzyme State.Lee, Wook; Engels, Bernd in The Journal of Physical Chemistry B (2013). 117(27) 8095--8104.
       
    • StructuretextendashProperty Relationship of Perylene Bisimide Macrocycles Probed by Atomic Force Microscopy and Single-Molecule Fluorescence Spectroscopy.Lee, Ji-Eun; Stepanenko, Vladimir; Yang, Jaesung; Yoo, Hyejin; Schlosser, Felix; Bellinger, Daniel; Engels, Bernd; Scheblykin, Ivan G.; Würthner, Frank; Kim, Dongho in ACS Nano (2013). 7(6) 5064--5076.
       
    • Ultrafast Exciton Self-Trapping upon Geometry Deformation in Perylene-Based Molecular Aggregates.Schubert, Alexander; Settels, Volker; Liu, Wenlan; Würthner, Frank; Meier, Christoph; Fink, Reinhold F.; Schindlbeck, Stefan; Lochbrunner, Stefan; Engels, Bernd; Engel, Volker in The Journal of Physical Chemistry Letters (2013). 4(5) 792--796.
       
    • Benchmark Study for the CysteinetextendashHistidine Proton Transfer Reaction in a Protein Environment: Gas Phase, COSMO, QM/MM Approaches.Paasche, Alexander; Schirmeister, Tanja; Engels, Bernd in Journal of Chemical Theory and Computation (2013). 9(3) 1765--1777.
       
    • Force field-based conformational searches: efficiency and performance for peptide receptor complexes.Grebner, Christoph; Niebling, Stephan; Schmuck, Carsten; Schlücker, Sebastian; Engels, Bernd in Molecular Physics (2013). 111(16-17) 2489--2500.
       
    • Störprozesse in organischen Solarzellen.Walter, Christof; Krämer, Veronika; Settels, Volker; Engels, Bernd in Chemie in unserer Zeit (2013). 47(3) 142--142.
       
    • The electronic structure of pyracene: a spectroscopic and computational study.Auerswald, Johannes; Engels, Bernd; Fischer, Ingo; Gerbich, Thiemo; Herterich, Jörg; Krueger, Anke; Lang, Melanie; Schmitt, Hans-Christian; Schon, Christof; Walter, Christof in Physical Chemistry Chemical Physics (2013). 15(21) 8151.
       

    2012[ nach oben ]

    • Comparison of the electronic structure of different perylene‐based dye‐aggregates.Settels, Volker; Liu, Wenlan; Pflaum, Jens; Fink, Reinhold F.; Engels, Bernd in Journal of Computational Chemistry (2012). 33 1544-1553.
       
    • 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.Oeltermann, Olivia; Brand, Christian; Engels, Bernd; Tatchen, Jörg; Schmitt, Michael in Phys. Chem. Chem. Phys. (2012). 14(29) 10266-10270.
       
    • Oligo(borolyl)benzenes—Synthesis and Properties.Braunschweig, Holger; Chiu, Ching‐Wen; Damme, Alexander; Engels, Bernd; Gamon, Daniela; Hörl, Christian; Kupfer, Thomas; Krummenacher, Ivo; Radacki, Krzysztof; Walter, Christof in Chem. European Journal (2012). 18 14292-14304.
       
    • Tabu search based global optimization algorithms for problems in computational chemistry.Grebner, Christoph; Becker, Johannes; Weber, Daniel; Engels, Bernd in Journal of Cheminformatics (2012). 4(S1)
       
    • A New Tabu-Search-Based Algorithm for Solvation of Proteins.Grebner, Christoph; Kästner, Johannes; Thiel, Walter; Engels, Bernd in Journal of Chemical Theory and Computation (2012). 9(1) 814--821.
       
    • Challenging Problems in Charge Density Determination: Polar Bonds and Influence of the Environment.Engels, Bernd; Schmidt, Thomas C.; Gatti, Carlo; Schirmeister, Tanja; Fink, Reinhold F. in Electron Density and Chemical Bonding II: Theoretical Charge Density Studies, D. Stalke (red.) (2012). 47--97.
       

    2011[ nach oben ]

    • First-principles calculations of anisotropic charge-carrier mobilities in organic semiconductor crystals.Stehr, V.; Pfister, J.; Fink, R. F.; Engels, B.; Deibel, C. in Phys. Rev. B (2011). 83(15) 155208.
       
    • Electronic Structure of Organic Materials Investigated by Quantum Chemical Calculations.Engels, B.; Liu, W.; Pfister, J.; Settels, V.; Zhao, H.-M.; Fink, R.F. in Comprehensive Nanoscience and Technology (2011). 1--22.
       
    • The Pentaphenylborole-2,6-Lutidine Adduct: A System with Unusual Thermochromic and Photochromic Properties.Ansorg, Kay; Braunschweig, Holger; Chiu, Ching-Wen; Engels, Bernd; Gamon, Daniela; Hügel, Markus; Kupfer, Thomas; Radacki, Krzysztof in Angewandte Chemie International Edition (2011). 50(12) 2833--2836.
       
    • Paracyclophanes as model compounds for strongly interacting \($\uppi$\)-systems. Part 2: mono-hydroxy[2.2]paracyclophane.Schon, Christof; Roth, Wolfgang; Fischer, Ingo; Pfister, Johannes; Fink, Reinhold F.; Engels, Bernd in Physical Chemistry Chemical Physics (2011). 13(23) 11076.
       
    • Elucidation of the Protonation States of the Catalytic Residues inmtKasA: Implications for Inhibitor Design.Lee, Wook; Luckner, Sylvia R.; Kisker, Caroline; Tonge, Peter J.; Engels, Bernd in Biochemistry (2011). 50(25) 5743--5756.
       
    • 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.Liu, Wenlan; Settels, Volker; Harbach, Philipp H. P.; Dreuw, Andreas; Fink, Reinhold F.; Engels, Bernd in Journal of Computational Chemistry (2011). 32(9) 1971--1981.
       
    • Efficiency of tabu-search-based conformational search algorithms.Grebner, Christoph; Becker, Johannes; Stepanenko, Svetlana; Engels, Bernd in Journal of Computational Chemistry (2011). 32(10) 2245--2253.
       
    • Theoretical and spectroscopic studies on the conformational equilibrium of 9-oxabispidines in solution.Breuning, Matthias; Paasche, Alexander; Steiner, Melanie; Dilsky, Stefan; Gessner, Viktoria H.; Strohmann, Carsten; Engels, Bernd in Journal of Molecular Structure (2011). 1005(1) 178 - 185.
       
    • Paracyclophanes as Model Compounds for Strongly Interacting \($\uppi$\)-Systems, Part 3: Influence of the Substitution Pattern on Photoabsorption Properties.Pfister, Johannes; Schon, Christof; Roth, Wolfgang; Kaiser, Conrad; Lambert, Christoph; Gruss, Katrin; Braunschweig, Holger; Fischer, Ingo; Fink, Reinhold F.; Engels, Bernd in The Journal of Physical Chemistry A (2011). 115(15) 3583--3591.
       
    • Accurate Intermolecular Potentials with Physically Grounded Electrostatics.Tafipolsky, Maxim; Engels, Bernd in Journal of Chemical Theory and Computation (2011). 7(6) 1791--1803.
       

    2010[ nach oben ]

    • A Clear Correlation between the Diradical Character of 1,3-Dipoles and Their Reactivity toward Ethylene or Acetylene.Braida, Benoit; Walter, Christof; Engels, Bernd; Hiberty, Philippe C. in Journal of the American Chemical Society (2010). 132(22) 7631--7637.
       
    • Paracyclophanes as model compounds for strongly interacting π-systems. Part 1. Pseudo-ortho-dihydroxy[2.2]paracyclophane.Schon, Christof; Roth, Wolfgang; Fischer, Ingo; Pfister, Johannes; Kaiser, Conrad; Finka, Reinhold F.; Engels, Bernd in Phys. Chem. Chem. Phys. (2010). 12(32) 9339-9346.
       
    • Mechanistic Study of the Reaction of Thiol‐Containing Enzymes with α,β‐Unsaturated Carbonyl Substrates by Computation and Chemoassays.Paasche, Alexander; Schiller, Markus; Schirmeister, Tanja; Engels, Bernd in ChemMedChem (2010). 5 869-880.
       
    • Density-functional study on the migration of Cd and Te adsorbates on the (001) surface of CdTe.Patrakov, Anatoly E.; Fink, Reinhold F.; Fink, Karin; Schmidt, Thomas C.; Engels, Bernd in physica status solidi (b) (2010). 247(4) 937--944.
       
    • Theoretical study of weak CC double bond coordination in a gold (I) catalyst precursor.Touil, Mhamed; Bechem, Benjamin; Hashmi, A. Stephen K.; Engels, Bernd; Omary, Mohammad A.; Rabaâ, Hassan in Journal of Molecular Structure: THEOCHEM (2010). 957(1) 21 - 25.
       

    2009[ nach oben ]

    • Rational Design of Improved Aziridine-Based Inhibitors of Cysteine Proteases.Buback, Verena; Mladenovic, Milena; Engels, Bernd; Schirmeister, Tanja in The Journal of Physical Chemistry B (2009). 113(15) 5282--5289.
       
    • Tabu Search Based Strategies for Conformational Searchtextdagger.Stepanenko, Svetlana; Engels, Bernd in The Journal of Physical Chemistry A (2009). 113(43) 11699--11705.
       
    • Stable Five‐Membered‐Ring Allenes with Second‐Row Elements Only: Not Allenes, But Zwitterions.Christl, Manfred; Engels, Bernd in Angewandte Chemie (2009). 121 1566-1567.
       
    • Tautomeric Equilibria of 3-Formylacetylacetone: Low-Temperature NMR Spectroscopy and ab Initio Calculations.Janke, Eline M. Basi'lio; Schlund, Sebastian; Paasche, Alexander; Engels, Bernd; Dede, Rüdiger; Hussain, Ibrar; Langer, Peter; Rettig, Michael; Weisz, Klaus in The Journal of Organic Chemistry (2009). 74(13) 4878--4881.
       
    • Origin of the Reactivity Differences of Substituted Aziridines: CN vs CC Bond Breakages.Paasche, Alexander; Arnone, Mario; Fink, Reinhold F.; Schirmeister, Tanja; Engels, Bernd in The Journal of Organic Chemistry (2009). 74(15) 5244--5249.
       
    • 1-Phenyl-1,2-cyclohexadiene: Astoundingly High Enantioselectivities on Generation in a Doering-Moore-Skattebol Reaction and Interception by Activated Olefins.Christl, Manfred; Fischer, Hartmut; Arnone, Mario; Engels, Bernd in Chemistry - A European Journal (2009). 15(42) 11266--11272.
       
    • What Controls the Reactivity of 1,3-Dipolar Cycloadditions?Engels, Bernd; Christl, Manfred in Angewandte Chemie International Edition (2009). 48(43) 7968--7970.
       
    • Predicting the tautomeric equilibrium of acetylacetone in solution. I. The right answer for the wrong reason?Schlund, Sebastian; Janke, Eline M. Bas'ilio; Weisz, Klaus; Engels, Bernd in Journal of Computational Chemistry (2009). NA--NA.
       
    • Environmental Effects on Charge Densities of Biologically Active Molecules: Do Molecule Crystal Environments Indeed Approximate Protein Surroundings?Mladenovic, Milena; Arnone, Mario; Fink, Reinhold F.; Engels, Bernd in The Journal of Physical Chemistry B (2009). 113(15) 5072--5082.
       
    • Understanding Ground- and Excited-State Properties of Perylene Tetracarboxylic Acid Bisimide Crystals by Means of Quantum Chemical Computations.Zhao, Hong-Mei; Pfister, Johannes; Settels, Volker; Renz, Manuel; Kaupp, Martin; Dehm, Volker C.; Würthner, Frank; Fink, Reinhold F.; Engels, Bernd in Journal of the American Chemical Society (2009). 131(43) 15660--15668.
       

    2008[ nach oben ]

    • On the Origin of the Stabilization of the Zwitterionic Resting State of Cysteine Proteases: A Theoretical Study.Mladenovic, Milena; Fink, Reinhold F.; Thiel, Walter; Schirmeister, Tanja; Engels, Bernd in Journal of the American Chemical Society (2008). 130(27) 8696--8705.
       
    • New Tabu Search based global optimization methods outline of algorithms and study of efficiency.Stepanenko, Svetlana; Engels, Bernd in Journal of Computational Chemistry (2008). 29(5) 768--780.
       
    • Theoretical spectroscopy and its impact on experiment.Marian, C.M.; Neese, F.; Engels, B.; Grimme, S.; Peri'c, M. in Chemical Physics (2008). 343(2-3) vii--ix.
       
    • Exciton Trapping in \($\uppi$\)-Conjugated Materials: A Quantum-Chemistry-Based Protocol Applied to Perylene Bisimide Dye Aggregates.Fink, Reinhold F.; Seibt, Joachim; Engel, Volker; Renz, Manuel; Kaupp, Martin; Lochbrunner, Stefan; Zhao, Hong-Mei; Pfister, Johannes; Würthner, Frank; Engels, Bernd in Journal of the American Chemical Society (2008). 130(39) 12858--12859.
       
    • Ab initio configuration interaction description of excitation energy transfer between closely packed molecules.Fink, R.F.; Pfister, J.; Schneider, A.; Zhao, H.; Engels, B. in Chemical Physics (2008). 343(2-3) 353--361.
       
    • 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.Mladenovic, Milena; Junold, Konstantin; Fink, Reinhold F.; Thiel, Walter; Schirmeister, Tanja; Engels, Bernd in The Journal of Physical Chemistry B (2008). 112(17) 5458--5469.
       
    • Assessment of quantum chemical methods and basis sets for excitation energy transfer.Fink, Reinhold F.; Pfister, Johannes; Zhao, Hong Mei; Engels, Bernd in Chemical Physics (2008). 346(1-3) 275--285.
       
    • An Outline of Theoretical Approaches Applicaable for investigations on Green Chemistry.Engels, B.; Mladenovic, M.; S., Schlund in Brazilian Network on Green Chemistry: Awareness, Responsibility and Action, (C. J. O. Beserra, red.) (2008).
       
    • Atomistic Insights into the Inhibition of Cysteine Proteases: First QM/MM Calculations Clarifying the Stereoselectivity of Epoxide-Based Inhibitors.Mladenovic, Milena; Ansorg, Kay; Fink, Reinhold F.; Thiel, Walter; Schirmeister, Tanja; Engels, Bernd in The Journal of Physical Chemistry B (2008). 112(37) 11798--11808.
       
    • Testing the Validity of the Conventional Resonance Model for Protonated Carbonyl, Imine and Thiocarbonyl Compounds. An Ab Initio Valence Bond Study.Braïda, Benoi^t; Bundhoo, Dilshaad; Engels, Bernd; Hiberty, Philippe C. in Organic Letters (2008). 10(10) 1951--1954.
       

    2007[ nach oben ]

    • How Important Is Molecular Rigidity for the Complex Stability of Artificial HosttextendashGuest Systems? A Theoretical Study on Self-Assembly of Gas-Phase Arginine.Schlund, Sebastian; Schmuck, Carsten; Engels, Bernd in Chemistry - A European Journal (2007). 13(23) 6644--6653.
       
    • Model computations for Cd adsorption on the (001) surface of CdTe.Patrakov, A. E.; Fink, R. F.; Fink, K.; Engels, B. in physica status solidi (c) (2007). 4(9) 3191--3203.
       
    • Conformational analysis of arginine in gas phasetextemdashA strategy for scanning the potential energy surface effectively.Schlund, Sebastian; Müller, Robert; Gra\($\upbeta$\)mann, Carsten; Engels, Bernd in Journal of Computational Chemistry (2007). 29(3) 407--415.
       
    • Femtosecond Dynamics of thetert-Butyl Radical,t-C4H9.Noller, Bastian; Maksimenka, Raman; Fischer, Ingo; Armone, Mario; Engels, Bernd; Alcaraz, Christian; Poisson, Lionel; Mestdagh, Jean-Michel in The Journal of Physical Chemistry A (2007). 111(10) 1771--1779.
       
    • Rational Design of SubstitutedN-Alkoxypyridine-2(1H)thiones with Increased Stability against Daylighttextdagger.Arnone, Mario; Engels, Bernd in The Journal of Physical Chemistry A (2007). 111(16) 3161--3165.
       
    • The Importance of the Active Site Histidine for the Activity of Epoxide- or Aziridine-Based Inhibitors of Cysteine Proteases.Mladenovic, Milena; Schirmeister, Tanja; Thiel, Stefan; Thiel, Walter; Engels, Bernd in ChemMedChem (2007). 2(1) 120--128.
       

    2006[ nach oben ]

    • Computer-Aided Design of Promising Photochemical Alkoxy Radical Precursors.Arnone, Mario; Engels, Bernd in The Journal of Physical Chemistry A (2006). 110(44) 12330--12337.
       
    • The Stereochemical Course of the Generation and Interception of aSix‐Membered Cyclic Allene: 3δ2‐1H‐Naphthalene (2,3‐Didehydro‐1,2‐dihydronaphthalene).Christl, Manfred; Braun, Martin; Fischer, Hartmut; Groetsch, Stefan; Müller, Germar; Leusser, Dirk; Deuerlein, Stephan; Stalke, Dietmar; Arnone, Mario; Engels, Bernd in Eur. J. Org. Chem (2006). 22 5045-5058.
       
    • Theoretical study of the reaction of alkynes with furan catalyzed by AuCl3 and AuCl.Rabaâ, Hassan; Engels, Bernd; Hupp, Thomas; Hashmi, A. Stephen K. in International Journal of Quantum Chemistry (2006). 107(2) 359--365.
       
    • Gradient tabu search.Stepanenko, Svetlana; Engels, Bernd in J. Comp. Chem (2006). 28 601-611.
       
    • Unsubstituted Bicyclo[1.1.0]but-2-ylcarbinyl Cations.Bentley, T. William; Engels, Bernd; Hupp, Thomas; Bogdan, Elena; Christl, Manfred in The Journal of Organic Chemistry (2006). 71(3) 1018--1026.
       
    • Aziridide-Based Inhibitors of Cathepsinhspace0.25emL: Synthesis, Inhibition Activity, and Docking Studies.Vicik, Radim; Busemann, Matthias; Gelhaus, Christoph; Stiefl, Nikolaus; Scheiber, Josef; Schmitz, Werner; Schulz, Franziska; Mladenovic, Milena; Engels, Bernd; Leippe, Matthias; Baumann, Knut; Schirmeister, Tanja in ChemMedChem (2006). 1(10) 1126--1141.
       
    • Rational Design of Aziridine-Containing Cysteine Protease Inhibitors with Improved Potency: Studies on Inhibition Mechanism.Vicik, Radim; Helten, Holger; Schirmeister, Tanja; Engels, Bernd in ChemMedChem (2006). 1(9) 1021--1028.
       
    • DIESEL-MP2: A new program to perform large-scale multireference-MP2 computations.Musch, Patrick; Engels, Bernd in Journal of Computational Chemistry (2006). 27(10) 1055--1062.
       

    2005[ nach oben ]

    • textquotedblleftKnock-Outtextquotedblright Analogues as a Tool to Quantify Supramolecular Processes:~ A Theoretical Study of Molecular Interactions in Guanidiniocarbonyl Pyrrole Carboxylate Dimers.Schlund, Sebastian; Schmuck, Carsten; Engels, Bernd in Journal of the American Chemical Society (2005). 127(31) 11115--11124.
       
    • Studies on the stereochemistry of 1,2,6-trimethyl-4-piperidone.Diwischek, Florian; Arnone, Mario; Engels, Bernd; Holzgrabe, Ulrike in Tetrahedron (2005). 61(29) 6993--7001.
       
    • A Combined Computational and Experimental Study of the Hydrogen-Bonded Dimers of Xanthine and Hypoxanthine.Hupp, Thomas; Sturm, Christian; Janke, Eline M. Bas'ilio; Cabre, Montserrat Pérez; Weisz, Klaus; Engels, Bernd in The Journal of Physical Chemistry A (2005). 109(8) 1703--1712.
       
    • Geometry and Cooperativity Effects in Adenosine-Carboxylic Acid Complexes.Schlund, Sebastian; Mladenovic, Milena; Janke, Eline M. Bas'ilio; Engels, Bernd; Weisz, Klaus in Journal of the American Chemical Society (2005). 127(46) 16151--16158.
       
    • YANA – a software tool for analyzing flux modes, gene-expression and enzyme activities.Schwarz, Roland; Musch, Patrick; von Kamp, Axel; Engels, Bernd; Schirmer, Heiner; Schuster, Stefan; Dandekar, Thomas in BMC Bioinformatics (2005). 6(1) 135.
       
    • An ab initio study of the vibronic, spin–orbit, and magnetic hyperfine structure in the XΠ2 electronic state of NCO.Mladenović, Milena; Perić, Miljenko; Engels, Bernd in J. Chem. Phys. (2005). 122(14) 144306--.
       
    • 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.Hartung, Jens; ?pehar, Kristina; Svoboda, Ingrid; Fuess, Hartmut; Arnone, Mario; Engels, Bernd in European Journal of Organic Chemistry (2005). 2005(5) 869--881.
       
    • Anab initiostudy of the hyperfine structure in the X2\($\upPi$\)electronic state of HCCStextendashcalculation of vibronically averaged components of the anizotropic hyperfine tensor.ast, M. Mladenovi'c; Peri'c, M.; Rankovi'c, R.; Engels, B. in Molecular Physics (2005). 103(4) 587--598.
       
    • 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.Helten, Holger; Schirmeister, Tanja; Engels, Bernd in The Journal of Organic Chemistry (2005). 70(1) 233--237.
       
    • On the Homolytic Cleavage of the N,O Bond inN-(Methoxy)pyridine-2(1H)-thione andN-(Methoxy)thiazole-2(3H)-thione in Thermally and Photochemically Induced Reactions:~ A Theoretical Study.Arnone, Mario; Hartung, Jens; Engels, Bernd in The Journal of Physical Chemistry A (2005). 109(26) 5943--5950.
       

    2004[ nach oben ]

    • An ab initio study of the hyperfine structure in the X2 Π electronic state of HCCS–calculation of vibronically averaged components of the anizotropic hyperfine tensor.Mladenović, M.; Perić, M.; Ranković, R.; Engels, B. in Molecular Physics (2004). 103(4) 587-598.
       
    • Ab initiostudy of the hyperfine structure of the X2\($\upPi$\) electronic state of HCCS.Mladenovi'c, Milena; Peri'c, Miljenko; Jerosimi'c, Stanka; ast, Bernd Engels in Molecular Physics (2004). 102(23-24) 2623--2634.
       
    • SN versus S+N-:  An Experimental and Theoretical Charge Density Study.Leusser, D.; Henn, J.; Kocher, N.; Engels, B.; Stalke, D. (2004).
       
    • Ab Initio Post-Hartree-Fock Calculations of Hyperfine Coupling Tensors and Their Comparison with DFT Approaches.Engels, Bernd in Calculation of NMR and EPR Parameters (2004). 483--492.
       
    • On the Accuracy of Theoretically and Experimentally Determined Electron Densities of Polar Bonds.Henn, Julian; Ilge, Dagmar; Leusser, Dirk; Stalke, Dietmar; Engels, Bernd in The Journal of Physical Chemistry A (2004). 108(43) 9442--9452.
       
    • Conformation and Hydrogen Bonding Properties of an Aziridinyl Peptide:~ X-ray Structure Analysis, Raman Spectroscopy and Theoretical Investigations.Schirmeister, Tanja; Breuning, Alexander; Murso, Alexander; Stalke, Dietmar; Mladenovic, Milena; Engels, Bernd; Szeghalmi, Adriana; Schmitt, Michael; Kiefer, Wolfgang; Popp, Jürgen in The Journal of Physical Chemistry A (2004). 108(51) 11398--11408.
       
    • Model Calculations about the Influence of Protic Environments on the Alkylation Step of Epoxide, Aziridine, and Thiirane Based Cysteine Protease Inhibitors.Helten, Holger; Schirmeister, Tanja; Engels, Bernd in The Journal of Physical Chemistry A (2004). 108(38) 7691--7701.
       
    • An ab initio study of the vibronic, spintextendashorbit and hyperfine coupling in the X2\($\upPi$\) electronic state of the CCCD radical.Peri'c, Miljenko; Mladenovi'c, Milena; Engels, Bernd in Chemical Physics Letters (2004). 393(4-6) 552--557.
       
    • An ab initio study of the hyperfine structure in the X 2Π electronic state of CCCH.Perić, Miljenko; Mladenović, Milena; Engels, Bernd in J. Chem. Phys. (2004). 121(6) 2636--2645.
       
    • Si-E (E = N, O, F) Bonding in a Hexacoordinated Silicon Complex:~ New Facts from Experimental and Theoretical Charge Density Studies.Kocher, Nikolaus; Henn, Julian; Gostevskii, Boris; Kost, Daniel; Kalikhman, Inna; Engels, Bernd; Stalke, Dietmar in Journal of the American Chemical Society (2004). 126(17) 5563--5568.
       
    • An ab initio calculation of the anisotropic hyperfine coupling constants in the low-lying vibronic levels of the X 2Π electronic state of CCCH.Mladenović, Milena; Perić, Miljenko; Engels, Bernd in J. Chem. Phys. (2004). 121(24) 12361--12370.
       

    2003[ nach oben ]

    • Analysis of the Quality of KohntextendashSham Orbitals for Subsequent MRSD-CI Calculations of Excitation Energies.Hupp, T.; Engels, B.; Sala, F. Della; Görling, A. in Zeitschrift für Physikalische Chemie (2003). 217(2-2003) 133--160.
       
    • Spin Orbit and Vibronic Effects in Open Shell Molecules: The Link between Theory and Experiment.Marian, C. M.; Peric, M.; Engels, B.; Urban, W.; Brown, J. M. in Interactions in molecules: Electronic and steric effects, Abschlussbericht des SFB 334, DFG, (S. D. Peyerimhoff, red.) (2003).
       
    • Theoretical Investigation of the Photochemical C2–C6 Cyclisation of Enyne–Heteroallenes.Spöler, Carsten; Engels, Bernd in Chemistry, European Journal (2003). 9 4670-4677.
       
    • Synthesis, Biological Activity, and Docking Studies of New Acetylcholinesterase Inhibitors of the Bispyridinium Type.Kapková, Petra; Stiefl, Nikolaus; Sürig, Ulf; Engels, Bernd; Baumann, Knut; Holzgrabe, Ulrike in Archiv der Pharmazie (2003). 336(11) 523--540.
       
    • Comprehensive Model for the Electronic Structures of 1,2,4-Cyclohexatriene and Related Compounds.Musch, Patrick W.; Scheidel, Daniel; Engels, Bernd in The Journal of Physical Chemistry A (2003). 107(50) 11223--11230.
       
    • Advantages and limitations of Kohn–Sham orbitals as single electron basis for multireference configuration interaction and multireference perturbation theory.Hupp, Thomas; Engels, Bernd; Görling, Andreas in J. Chem. Phys. (2003). 119(22) 11591--11601.
       
    • The Influence of Substituents on bonding interactions: phosphorus oxides as modelsystems.Engels, B. in Interactions in molecules: Electronic and steric effects, Abschlussbericht des SFB 334, DFG, (S. D. Peyerimhoff, red.) (2003).
       
    • Computational Assessment of the Electronic Structure of 1‐Azacyclohexa‐2,3,5‐triene (3δ2‐1H‐Pyridine) and Its Benzo Derivative (3δ2‐1H‐Quinoline) as well as Generation and Interception of 1‐Methyl‐3δ2‐1H‐quinoline.Schöneboom, Jan C.; Groetsch, Stefan; Christl, Manfred; Engels, Bernd in Chemistry, European Journal (2003). 9 4641-4649.
       

    2002[ nach oben ]

    • On the Regioselectivity of the Cyclization of Enyne-Ketenes:~ A Computational Investigation and Comparison with the Myers-Saito and Schmittel Reaction.Musch, Patrick W.; Remenyi, Christian; Helten, Holger; Engels, Bernd in Journal of the American Chemical Society (2002). 124(8) 1823--1828.
       
    • Computational Assessment of the Electronic Structures of Cyclohexa-1,2,4-triene, 1-Oxacyclohexa-2,3,5-triene (3\($\updelta$\)2-Pyran), Their Benzo Derivatives, and Cyclohexa-1,2-diene. An Experimental Approach to 3\($\updelta$\)2-Pyrantextsection.Engels, Bernd; Schöneboom, Jan C.; Münster, Arno F.; Groetsch, Stefan; Christl, Manfred in Journal of the American Chemical Society (2002). 124(2) 287--297.
       
    • Orbitals from a self-interaction free KohntextendashSham potential as a single electron basis for ab initio methods.Hupp, Thomas; Engels, Bernd; Sala, Fabio Della; Görling, Andreas in Chemical Physics Letters (2002). 360(1-2) 175--181.
       
    • Binding Properties in Protein Nucleic Acids.Dietrich, B.; Hupp, T. A.; Engels, B. in NIC Symposium 2001 (2002).
       

    2001[ nach oben ]

    • Which Structural Elements Are Relevant for the Efficacy of Neocarzinostatin?Musch, Patrick W.; Engels, Bernd in Angewandte Chemie (2001). 113 3951-3954.
       
    • Measurement and theoretical simulation of the HCCO− anion photoelectron spectrum.Schäfer-Bung, Boris; Engels, Bernd; Taylor, Travis R.; Neumark, Daniel M.; Botschwina, Peter; Perić, Miljenko in J. Chem. Phys. (2001). 115(4) 1777--1788.
       
    • About the Chemistry of Phosphorus Suboxides.Engels, Bernd; Valentim, Anna R. Soares; Peyerimhoff, Sigrid D. in Angewandte Chemie (2001). 113 393-396.
       
    • Ring size effects in the C2textendashC6 biradical cyclisation of enynetextendashallenes and the relevance for neocarzinostatin.Schmittel, Michael; Steffen, Jens-Peter; Maywald, Michael; Engels, Bernd; Helten, Holger; Musch, Patrick in Journal of the Chemical Society, Perkin Transactions 2 (2001). (8) 1331--1339.
       
    • Individually selecting multi-reference CI and its application to biradicalic cyclizations.Engels, Bernd; Hanrath, Michael; Lennartz, Christian in Computers & Chemistry (2001). 25(1) 15--38.
       
    • The Importance of the Ene Reaction for the C2-C6Cyclization of Enyne-Allenes.Musch, Patrick W.; Engels, Bernd in Journal of the American Chemical Society (2001). 123(23) 5557--5562.
       
    • An Experimental and Computational Study on the Reactivity and Regioselectivity for the Nitrosoarene Ene Reaction:~ Comparison with Triazolinedione and Singlet Oxygen.Adam, Waldemar; Bottke, Nils; Engels, Bernd; Krebs, Oliver in Journal of the American Chemical Society (2001). 123(23) 5542--5548.
       
    • Was H2- observed in solid H2? A theoretical answer.Suter, H.U.; Engels, B.; Lunell, S. in Advances in Quantum Chemistry (2001). 133--142.
       

    2000[ nach oben ]

    • Specific Purine‐Purine Base Pairing in Linear Alanyl‐Peptide Nucleic Acids.Hoffmann, Markus F. H.; Brückner, Arndt M.; Hupp, Thomas; Engels, Bernd; Diederichsen, Ulf in Helvetica Chemica Acta (2000). 83 2580-2593.
       
    • New Dyes Based on Amino‐Substituted Acridizinium Salts‐Synthesis and Exceptional Photochemical Properties.Ihmels, Heiko; Engels, Bernd; Faulhaber, Katja; Lennartz, Christian in Chem. Eur. J. (2000). 6 2854-2864.
       
    • On the Mechanism of the Disproportionation of Chlorinated Silanes under the Influence of Lewis Bases.Hildebrandt, H.; Engels, B. in Zeitschrift fuer anorganische und allgemeine Chemie (2000). 626 400-407.
       
    • Di(2-pyridyl)-Amides and -Phosphides: Syntheses, Reactivity, Structures, Raman-Experiments and Calculations.Pfeiffer, Matthias; Baier, Frank; Stey, Thomas; Leusser, Dirk; Stalke, Dietmar; Engels, Bernd; Moigno, Damien; Kiefer, Wolfgang in Molecular modeling annual (2000). 6(2) 299--311.
       

    1999[ nach oben ]

    • Ab initio investigation of the vibronic spectrum involving the two lowest-lying electronic states of HCCO.Schäfer, Boris; Perić, Miljenko; Engels, Bernd in J. Chem. Phys. (1999). 110(16) 7802--7810.
       
    • Investigations of the Chemical Bonding in the P4O6Sm(m= 0-4) Series by Combination of Experimental and Theoretical Vibrational Analysis.Valentim, A. R. S.; Engels, B.; Peyerimhoff, S. D. in The Journal of Physical Chemistry A (1999). 103(31) 6214--6219.
       
    • The structure of C6Si.Zdetsis, Aristides; Engels, Bernd; Hanrath, Michael; Peyerimhoff, Sigrid D in Chemical Physics Letters (1999). 302(3-4) 288--294.
       
    • Theoretische Chemie 1998.Marx, Dominik; Engels, Bernd; Bühl, Michael; Saalfrunk, Peter in Nachrichten aus Chemie, Technik und Laboratorium (1999). 47(2) 186--195.
       
    • Theoretical investigation of the Renner-Teller effect in \($\upDelta$\) electronic states of tetra-atomic molecules. 1. Variational calculation of vibronic structure in the 11\($\upDelta$\)gstate of B2H2.PERI'C, MILJENKO; MARIAN, CHRISTEL M.; ENGELS, BERND in Molecular Physics (1999). 97(6) 731--742.
       

    1998[ nach oben ]

    • Ab initio study of the electronic spectrum of C2H2\($\mathplus$\).Peri'c, M.; Engels, B. in Chemical Physics (1998). 238(1) 47--57.
       
    • Ab initio study of the electronic spectrum of C2H2+: I. Vertical spectrum and angular potential curves.Peric, M.; Engels, B.; Hanrath, M. in Chem. Phys (1998). 238(1) 33-46.
       
    • Temporary anions - calculation of energy and lifetime by absorbing potentials: the resonance.Sommerfeld, T; Riss, U V; Meyer, H-D; Cederbaum, L S; Engels, B; Suter, H U in Journal of Physics B: Atomic, Molecular and Optical Physics (1998). 31(18) 4107--4122.
       
    • 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.Schmittel, Michael; Steffen, Jens‐Peter; Engels, Bernd; Lennartz, Christian; Hanrath, Michael in Angewandte Chemie (1998). 110 2531-2533.
       
    • Two Novel Thermal Biradical Cyclizations of Enyne‐Ketenimines: Theory, Experiment, and Synthetic Potential.Schmittel, Michael; Steffen, Jens‐Peter; Ángel, Miguel Á. Wencesla; Engels, Bernd; Lennartz, Christian; Hanrath, Michael in Angewandte Chemie (1998). 110 1633-1635.
       
    • Regioselectivity of Biradical Cyclizations of Enyne‐Allenes: Influence of Substituents on the Switch from the Myers–Saito to the Novel C2–C6 Cyclization.Engels, Bernd; Lennartz, Christian; Hanrath, Michael; Schmittel, Michael; Strittmatter, Marc in Angewandte Chemie (1998). 110 2067-2070.
       
    • Study of the Geometrical Structure and the Vibrational Spectra of P4O8, P4O6S2, and P4O6Se2.Valentim, A. R. S.; B., Engels.; Peyerimhoff, S. D.; Tellenbach, A.; Strojek, S.; Jansen, M. in Zeitschrift fuer anorganische und allgemeine Chemie (1998). 624 642-649.
       
    • Theoretical study of the ethylene radical cation: geometry and hyperfine structure.Salhi-Benachenhou, Nessima; Engels, Bernd; Huang, Ming-Bao; Lunell, Sten in Chemical Physics (1998). 236(1-3) 53--61.
       
    • Ab initio study of the electronic spectrum of C2H2+: Investigation of structure of spectra involving low-lying doublet electronic states.Perić, Miljenko; Ostojić, Bojana; Engels, Bernd in J. Chem. Phys. (1998). 109(8) 3086--3095.
       
    • A Theoretical Comparison of Two Competing Diradical Cyclizations in Enyne-Allenes:~ The Myers-Saito and the Novel C2-C6Cyclization.Engels, B.; Hanrath, M. in Journal of the American Chemical Society (1998). 120(25) 6356--6361.
       
    • A Comparative Study of the Bonding Character in the P4On(n= 6-10) Series by Means of a Vibrational Analysis.Valentim, A. R. S.; Engels, B.; Peyerimhoff, S. D.; Clade, J.; Jansen, M. in The Journal of Physical Chemistry A (1998). 102(21) 3690--3696.
       

    1997[ nach oben ]

    • Study of the P4O7, P4O6S, and P4O6Se Vibrational Spectra.Valentim, A. R. S.; Engels, B.; Peyerimhoff, S.; Clade, J.; Jansen, M. in Inorganic Chemistry (1997). 36(11) 2451--2457.
       
    • Ab initio treatment of the Renner-Teller effect in tetra-atomic molecules undergoing large amplitude bending vibrations.Peri'c, M.; Ostoji'c, B.; Schäfer, B.; Engels, B. in Chemical Physics (1997). 225(1-3) 63--76.
       
    • Ab Initio Calculations of EPR Parameters with Strong Vibronic Interactions.Engels, B.; Lehnig, Manfred; Such, Peter; Langkilde, F. W.; Wilbrandt, R.; Niinistö, Lauri; Styring, Stenbjörn; Tommos, Cecilia; Warncke, Kurt; Wood, Bryan R. in Acta Chemica Scandinavica (1997). 51 199--210.
       
    • New algorithms for an individually selecting MR-CI program.Hanrath, M.; Engels, B. in Chemical Physics (1997). 225(1-3) 197--202.
       
    • Photochemical Reactions of Silylene with Ethene and Silene.Lennartz, Ch.; Hildebrandt, H. M.; Engels, B. in The Journal of Physical Chemistry A (1997). 101(51) 10053--10062.
       
    • Structure and dynamics of the silacyclobutane radical cation, studied by ab initio and density functional theory and electron spin resonance spectroscopy.Fängström, Torbjörn; Lunell, Sten; Engels, Bernd; Eriksson, Leif A.; Shiotani, Masaru; Komaguchi, Kenji in J. Chem. Phys. (1997). 107(2) 297--306.
       
    • Ab Initio Study of the Electronic Spectrum of B2H2.Peri'c, Miljenko; Ostoji'c, Bojana; Engels, Bernd in Journal of Molecular Spectroscopy (1997). 182(2) 280--294.
       

    1996[ nach oben ]

    • Recent Developments in Configuration Interaction and Density Functional Theory Calculations of Radical Hyperfine Structure.Engels, Bernd; Eriksson, Leif A.; Lunell, Sten in Advances in Quantum Chemistry (1996). 297--369.
       
    • A quantum chemical investigation of possible intermediates in the reaction of the amidogen and hydroperoxyl radicals.Sumathi, R; Engels, Bernd; Peyerimhoff, S. D. in J. Chem. Phys. (1996). 105(18) 8117--8125.
       
    • An ab initio determination of the magnetic hyperfine structure of C2 in the four lowest triplet states.Suter, H.U.; Engels, B. in Chemical Physics Letters (1996). 261(6) 644--650.
       
    • On a theoretical model for the Renner–Teller effect in tetra‐atomic molecules.Perić, M; Ostojić, B; Engels, B in J. Chem. Phys. (1996). 105(19) 8569--8585.
       
    • Ab Initio Investigation of Vibrational Effects on Magnetic Hyperfine Coupling Constants in the X3\($\upSigma$\)g-State of B2H2.Engels, B.; Suter, H. U.; Peri'c, M. in The Journal of Physical Chemistry (1996). 100(24) 10121--10122.
       
    • Relative Stability of the Planar and Butterfly-like Structures of Cyclic P2O2.Mühlhäuser, Max; Engels, Bernd; Ernzerhof, Matthias; Marian, Christel M.; Peyerimhoff, Sigrid D. in The Journal of Physical Chemistry (1996). 100(1) 120--122.
       

    1995[ nach oben ]

    • Ab Initio Investigation of the Vibronic and Magnetic Hyperfine Effects in theX2\($\upPi$\)uState of[formula].Peri'c, M.; Engels, B. in Journal of Molecular Spectroscopy (1995). 174(2) 334--352.
       
    • Ab Initio Study of the Renner-Teller Effect in the X2\($\upPi$\)u Electronic State of B2H\($\mathplus$\)2.Peric, M.; Engels, B.; Peyerimhoff, S.D. in Journal of Molecular Spectroscopy (1995). 171(2) 494--503.
       
    • A study of the N-inversion barrier and the circular dichroism spectra of 1-thia-10-aza[2.2]metacyclophane.Wortmann-Saleh, Dorit; Grimme, Stefan; Engels, Bernd; Müller, Dirk; Vögtle, Fritz in J. Chem. Soc., Perkin Trans. 2 (1995). (6) 1185--1189.
       
    • Synthese, Kristallstruktur und spektroskopische Charakterisierung von Tetraphosphorhexaoxid-monoselenid, P4O6Se.Clade, J.; Jansen, M.; Engels, B.; Marian, C. M. in Zeitschrift f�r anorganische und allgemeine Chemie (1995). 621(12) 2065--2069.
       
    • Theoretical Spectroscopy on Small Molecules: Ab initio Investigations of Vibronic Structure, Spin-Orbit Splittings and Magnetic Hyperfine Effects in the Electronic Spectra of Triatomic Molecules.Peri'c, M.; Engels, B.; Peyerimhoff, S. D. in Quantum Mechanical Electronic Structure Calculations with Chemical Accuracy (1995). 261--356.
       
    • Multireference Configuration Interaction and Density Functional Study of the Azetidine Radical Cation and the Neutral Azetidin-1-yl Radical.Huang, M. B.; Suter, H. U.; Engels, B.; Peyerimhoff, S. D.; Lunell, S. in The Journal of Physical Chemistry (1995). 99(24) 9724--9729.
       

    1994[ nach oben ]

    • Einfluß der Ladungsverteilung auf die Bindungslängen im P4O6-Gerüst von Verbindungen des Typs P4O6X.Mühlhäuser, Max; Engels, Bernd; Marian, Christel M.; Peyerimhoff, Sigrid D.; Bruna, Pablo J.; Jansen, Martin in Angewandte Chemie (1994). 106(5) 578--581.
       
    • Ab Initio Investigation of the Hyperfine Structure in the 12\($\upPi$\)u(X2A1, A2B1) System of BH2.Staikova, M.; Peric, M.; Engels, B. in Journal of Molecular Spectroscopy (1994). 163(1) 221--237.
       
    • A detailed study of the configuration selected multireference configuration interaction method combined with perturbation theory to correct the wave function.Engels, B in J. Chem. Phys. (1994). 100(2) 1380--1386.
       
    • Theoretical study of electron spin resonance parameters: H2CN and H2CO+.Suter, H. U.; Engels, B in J. Chem. Phys. (1994). 100(4) 2936--2942.
       
    • Theoretical study of the dimethylamino radical (CH3)2N and its protonated cation (CH3)2NH\($\mathplus$\).Huang, M.-B.; Suter, H.U.; Engels, B. in Chemical Physics (1994). 183(1) 27--36.
       
    • Ab initio study of the energy difference between the cyclic and linear forms of the C6 molecule.Pless, V; Suter, H. U.; Engels, B in J. Chem. Phys. (1994). 101(5) 4042--4048.
       
    • Ab initio investigation of the stability of Si3C3 clusters and their structural and bonding features.Mühlhäuser, Max; Froudakis, Georgios; Zdetsis, Aristides; Engels, Bernd; Flytzanis, Nikos; Peyerimhoff, Sigrid D. in Zeitschrift für Physik D Atoms, Molecules and Clusters (1994). 32(1) 113--123.
       
    • Study of mixed clusters SinC6-n : n = 1,5.Zdetsis, A. D.; Froudakis, G.; Mühlhäuser, M.; Engels, B.; Peyerimhoff, S. D. in Proc. of the GreeceSolidState Society (1994).
       
    • A multireference configuration interaction study of the hyperfine structure of the molecules CCO, CNN, and NCN in their triplet ground states.Suter, H. U.; Huang, M.‐B; Engels, B in J. Chem. Phys. (1994). 101(9) 7686--7691.
       
    • Difficulties in the calculation of electron spin resonance parameters using density functional methods.Suter, H.U.; Pleß, V.; Ernzerhof, M.; Engels, B. in Chemical Physics Letters (1994). 230(4-5) 398--404.
       
    • Theoretical Study of the Reaction O(3P) \($\mathplus$\) C2H4 and Comparison with the 3CH2 \($\mathplus$\) C2H4 Reaction.Wortmann-Saleh, D.; Engels, B.; Peyerimhoff, S. D. in The Journal of Physical Chemistry (1994). 98(38) 9541--9545.
       
    • A comparative ab initio study of the Si2C4, Si3C3, and Si4C2 clusters.Froudakis, Georgios; Zdetsis, Aristides; Mühlhäuser, Max; Engels, Bernd; Peyerimhoff, Sigrid D. in J. Chem. Phys. (1994). 101(8) 6790--6799.
       
    • Ab Initio Investigation of the Structure of the X2A\($\prime$\), A2A\($\dprime$\) (12\($\upPi$\)) Spectral System of HCO: Investigation of the Magnetic Hyperfine Effects.Staikova, M.; Peric, M.; Engels, B.; Peyerimhoff, S.D. in Journal of Molecular Spectroscopy (1994). 166(2) 423--440.
       
    • Small SiC Clusters: A Parallel study of the Si2C3, Si3C3 and Si4C2 species.Zdetsis, A. D.; Peyerimhoff, S. D.; Froudakis, G.; Mühlhäuser, M.; Engels, B.; Flytzanis, N. in 4. German-Greece Workshop "Materials Research for Information Technology" Proceedings,, (G. Kaiser; Constantopoulos, N., reds.) (1994).
       

    1993[ nach oben ]

    • Ab initio calculations of the vibronically averaged hyperfine coupling constants in the 12Π u (X2B1, A2A1) state of the water cation.Staikova, M.; Engels, B.; Perić, M.; Peyerimhoff, S.D. in Molecular Physics (1993). 80(6) 1485-1497.
       
    • The chemi-ionization reaction O\($\mathplus$\)CH\($\rightarrow$\)HCO\($\mathplus$\)\($\mathplus$\)e-. Collinear OCH approach.Metropoulos, Aristophanes; Engels, Bernd; Peyerimhoff, Sigrid D. in Chemical Physics Letters (1993). 204(3-4) 333--338.
       
    • Study of influences of various excitation classes onab initio calculated isotropic hyperfine coupling constants.Engels, B. in Theoretica chimica acta (1993). 86(5) 429--437.
       
    • Analysis and Deperturbation of the C2\($\upPi$\) and D2\($\upSigma$\)\($\mathplus$\) States of CaF.Gittins, C.M.; Harris, N.A.; Field, R.W.; Verges, J.; Effantin, C.; Bernard, A.; Dincan, J.; Ernst, W.E.; Bundgen, P.; Engels, B. in Journal of Molecular Spectroscopy (1993). 161(1) 303--311.
       

    1992[ nach oben ]

    • Ab initio calculations of the vibronically averaged hyperfine coupling constants for the 1 2Πu electronic state of CH2+.Engels, B; Perić, M in J. Chem. Phys. (1992). 97(10) 7629--7636.
       
    • Individuell selektierende MR-CI Verfahren.Engels, Bernd in Tagungsband, Trends in Computational Chemistry, Köln (1992).
       
    • Reaction of singlet and triplet methylene with ethene. A multireference configuration interaction study.Reuter, Willi; Engels, Bernd; Peyerimhoff, Sigrid D. in The Journal of Physical Chemistry (1992). 96(15) 6221--6232.
       
    • Ab initio calculation of the vibronically averaged values for the hyperfine coupling constants in NH2, NHD, and ND2.Perić, M; Engels, B in J. Chem. Phys. (1992). 97(7) 4996--5006.
       
    • 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.Engels, B; Perić, M; Reuter, W; Peyerimhoff, S. D.; Grein, F in J. Chem. Phys. (1992). 96(6) 4526--4535.
       

    1991[ nach oben ]

    • Ab initio investigation of the vibronic structure of the C2H spectrum: Calculation of the hyperfine coupling constants for the three lowest-lying electronic states.Peri'c, Miljenko; Engels, Bernd; Peyerimhoff, Sigrid D. in Journal of Molecular Spectroscopy (1991). 150(1) 56--69.
       
    • An MRD-CI study of low-lying electronic states in CaF.Bündgen, Peter; Engels, Bernd; Peyerimhoff, Sigrid D. in Chemical Physics Letters (1991). 176(5) 407--412.
       
    • Estimation of the influence of the configurations neglected within truncated multi-reference CI wavefunctions on molecular properties.Engels, B. in Chemical Physics Letters (1991). 179(4) 398--404.
       

    1990[ nach oben ]

    • Study of the hyperfine coupling constants of the molecules NH2, NHD and ND2.Funken, K.; Engels, B.; Peyerimhoff, S.D.; Grein, F. in Chemical Physics Letters (1990). 172(2) 180--186.
       
    • Theoretical study of the potential energy surface governing the stereochemistry in chloroethyl radical reactions.Engels, Bernd.; Peyerimhoff, Sigrid D.; Skell, Philip S. in The Journal of Physical Chemistry (1990). 94(4) 1267--1275.
       
    • Ab initio configuration-interaction studies of the ground state potential energy and hyperfine coupling constants of 35Cl- 2.Karna, S.P.; Grein, Friedrich; Engels, B.; Peyerimhoff, S.D. in Molecular Physics (1990). 69(3) 549--557.
       
    • Ab initioinvestigation of the vibronic structure of the C2H spectrum.Peri'c, M.; Buenker, Robert J.; Peyerimhoff, Sigrid D. in Molecular Physics (1990). 71(4) 673--691.
       

    1989[ nach oben ]

    • Study of orbital transformation in configuration interaction calculations of hyperfine coupling in nitrogen and the CH molecule.Engels, B.; Peyerimhoff, S. D. in Zeitschrift für Physik D Atoms, Molecules and Clusters (1989). 13(4) 335--343.
       
    • Theoretical study of FC2H4.Engels, Bernd; Peyerimhoff, Sigrid D. in The Journal of Physical Chemistry (1989). 93 4462-4470.
       
    • The hyperfine coupling constants of theX3\($\sum$\)-states of NH.Engels, Bernd; Peyerimhoff, Sigrid D. in Molecular Physics (1989). 67(3) 583--600.
       
    • The hyperfine coupling constants of 19F: An ab initio MRD‐CI basis set study.Karna, S. P.; Grein, F.; Engels, B.; Peyerimhoff, S. D. in International Journal of Quantum Chemistry (1989). 36 255-263.
       

    1988[ nach oben ]

    • Study of the 1s and 2s shell contributions to the isotropic hyperfine coupling constant in nitrogen.Engels, B.; Peyerimhoff, S. D. in J. Phys. B: At. Mol. Opt. Phys (1988). 21(21) 3459-3471.
       
    • The hyperfine coupling constants of the five lowest states of CH: An ab initio MRDCI study.Engels, B.; Peyerimhoff, S.D.; Karna, S.P.; Grein, F. in Chemical Physics Letters (1988). 152(4-5) 397--401.
       

    1987[ nach oben ]

    • Calculation of hyperfine coupling constants An ab initio MRD-CI study for nitrogen to analyse the effects of basis sets and CI parameters.Engels, Bernd; Peyerimhoff, Sigrid D.; Davidson, E.R. in Molecular Physics (1987). 62 109-127.
       

    1986[ nach oben ]

    • Theoretical study of the bridging in \($\upbeta$\)-halo ethyl.Engels, Bernd; Peyerimhoff, Sigrid D. in Journal of Molecular Structure: THEOCHEM (1986). 138(1-2) 59--68.
       

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