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Bernd Engels
Bernd Engels
Verifierad e-postadress på uni-wuerzburg.de - Startsida
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Nitrogen fixation and reduction at boron
MA Légaré, G Bélanger-Chabot, RD Dewhurst, E Welz, I Krummenacher, ...
Science 359 (6378), 896-900, 2018
9662018
Exciton trapping in π-conjugated materials: A quantum-chemistry-based protocol applied to perylene bisimide dye aggregates
RF Fink, J Seibt, V Engel, M Renz, M Kaupp, S Lochbrunner, HM Zhao, ...
Journal of the American Chemical Society 130 (39), 12858-12859, 2008
3422008
New algorithms for an individually selecting MR-CI program
M Hanrath, B Engels
Chemical physics 225 (1-3), 197-202, 1997
1801997
Ultrafast exciton self-trapping upon geometry deformation in perylene-based molecular aggregates
A Schubert, V Settels, W Liu, F Würthner, C Meier, RF Fink, ...
The journal of physical chemistry letters 4 (5), 792-796, 2013
1572013
First-principles calculations of anisotropic charge-carrier mobilities in organic semiconductor crystals
V Stehr, J Pfister, RF Fink, B Engels, C Deibel
Physical Review B 83 (15), 155208, 2011
1532011
Si− E (E= N, O, F) Bonding in a Hexacoordinated Silicon Complex: New Facts from Experimental and Theoretical Charge Density Studies
N Kocher, J Henn, B Gostevskii, D Kost, I Kalikhman, B Engels, D Stalke
Journal of the American Chemical Society 126 (17), 5563-5568, 2004
1492004
Novel dengue virus NS2B/NS3 protease inhibitors
H Wu, S Bock, M Snitko, T Berger, T Weidner, S Holloway, M Kanitz, ...
Antimicrobial agents and chemotherapy 59 (2), 1100-1109, 2015
1462015
SN versus S+N-:  An Experimental and Theoretical Charge Density Study
D Leußer, J Henn, N Kocher, B Engels, D Stalke
Journal of the American Chemical Society 126 (6), 1781-1793, 2004
1442004
Electron Delocalization in Reduced Forms of 2-(BMes2)pyrene and 2,7-Bis(BMes2)pyrene
L Ji, RM Edkins, A Lorbach, I Krummenacher, C Brückner, A Eichhorn, ...
Journal of the American Chemical Society 137 (21), 6750-6753, 2015
1432015
Temporary anions-calculation of energy and lifetime by absorbing potentials: The resonance
T Sommerfeld, UV Riss, HD Meyer, LS Cederbaum, B Engels, HU Suter
Journal of Physics B: Atomic, Molecular and Optical Physics 31 (18), 4107, 1998
1361998
Understanding ground-and excited-state properties of perylene tetracarboxylic acid bisimide crystals by means of quantum chemical computations
HM Zhao, J Pfister, V Settels, M Renz, M Kaupp, VC Dehm, F Würthner, ...
Journal of the American Chemical Society 131 (43), 15660-15668, 2009
1262009
A clear correlation between the diradical character of 1, 3-dipoles and their reactivity toward ethylene or acetylene
B Braida, C Walter, B Engels, PC Hiberty
Journal of the American Chemical Society 132 (22), 7631-7637, 2010
1142010
Contribution of surface resonances to scanning tunneling microscopy images:(110) surfaces of III-V semiconductors
P Ebert, B Engels, P Richard, K Schroeder, S Blügel, C Domke, ...
Physical review letters 77 (14), 2997, 1996
1121996
Structure–property relationships for 1, 7-diphenoxy-perylene bisimides in solution and in the solid state
ÁJ Jiménez, MJ Lin, C Burschka, J Becker, V Settels, B Engels, ...
Chemical Science 5 (2), 608-619, 2014
1092014
What controls the reactivity of 1, 3‐dipolar cycloadditions?
B Engels, M Christl
Angewandte Chemie International Edition 48 (43), 7968-7970, 2009
1092009
YANA–a software tool for analyzing flux modes, gene-expression and enzyme activities
R Schwarz, P Musch, A von Kamp, B Engels, H Schirmer, S Schuster, ...
BMC bioinformatics 6, 1-12, 2005
1022005
On the accuracy of theoretically and experimentally determined electron densities of polar bonds
J Henn, D Ilge, D Leusser, D Stalke, B Engels
The Journal of Physical Chemistry A 108 (43), 9442-9452, 2004
992004
Comparison between ab initio theory and scanning tunneling microscopy for (110) surfaces of III-V semiconductors
B Engels, P Richard, K Schroeder, S Blügel, P Ebert, K Urban
Physical Review B 58 (12), 7799, 1998
991998
The Pentaphenylborole–2, 6‐Lutidine Adduct: A System with Unusual Thermochromic and Photochromic Properties
K Ansorg, H Braunschweig, CW Chiu, B Engels, D Gamon, M Hügel, ...
Angewandte Chemie-International Edition 50 (12), 2833, 2011
932011
Recent Developments in Configuration Interaction and Density Functional Theory Calculations of Radical Hyperfine Structure.
B Engels, LA Eriksson, S Lunell
Advances in quantum chemistry 27, 297-369, 1996
931996
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Artiklar 1–20