Chemistry Reference
In-Depth Information
a general purpose implementation of the QM/MM approach and its application to problems in
catalysis. J Mol Struct Theochem 632:1-28. doi:
10.1016/s0166-1280(03)00285-9
106. Smith W, Forester TR (1996) DL_POLY_2.0: a general-purpose parallel molecular dynam-
ics simulation package. J Mol Graph 14(3):136-141
107. TURBOMOLE V5.6 2005, a development of University of Karlsruhe and Forschungszen-
trum Karlsruhe GmbH, 1989-2007, TURBOMOLE GmbH, since 2005. Available from
108. Becke AD (1993) Density-functional thermochemistry. 3. The role of exact exchange. J Chem
Phys 98(7):5648-5652
109. Becke AD (1988) Density-functional exchange-energy approximation with corrected
asymptotic behaviour. Phys Rev A 38(6):3098-3100
110. Lee CT, Yang WT, Parr RG (1988) Development of the Colle-Salvetti correlation-energy
formula into a functional of the electron-density. Phys Rev B 37(2):785-789
111. Schafer A, Huber C, Ahlrichs R (1994) Fully optimized contracted Gaussian-basis sets of
triple zeta valence quality for atoms Li to Kr. J Chem Phys 100(8):5829-5835
112. Schlund S, Muller R, Grassmann C, Engels B (2008) Conformational analysis of arginine in
gas phase - a strategy for scanning the potential energy surface effectively. J Comput Chem
29(3):407-415. doi:
10.1002/Jcc.20798
113. Schlund S, Mladenovic M, Janke EMB, Engels B, Weisz K (2005) Geometry and cooperativity
effects in adenosine-carboxylic acid complexes. J Am Chem Soc 127(46):16151-16158.
doi:
10.1021/Ja0531430
114. Schlund S, Schmuck C, Engels B (2007) How important is molecular rigidity for the
complex stability of artificial host-guest systems? A theoretical study on self-assembly of
gas-phase arginine. Chem Eur J 13(23):6644-6653. doi:
10.1002/chem.200601741
115. Hupp T, Sturm C, Janke EMB, Cabre MP, Weisz K, Engels B (2005) A combined computa-
tional and experimental study of the hydrogen-bonded dimers of xanthine and hypoxanthine.
J Phys Chem A 109(8):1703-1712. doi:
10.1021/Jp0460588
116. Schlund S, Schmuck C, Engels B (2005) “Knock-out” analogues as a tool to quantify
supramolecular processes: a theoretical study of molecular interactions in guanidiniocarbonyl
pyrrole carboxylate dimers. J Am Chem Soc 127(31):11115-11124. doi:
10.1021/Ja052536w
117. Zhao HM, Pfister J, Settels V, Renz M, Kaupp M, Dehm VC, Wurthner F, Fink RF, Engels B
(2009) Understanding ground- and excited-state properties of perylene tetracarboxylic acid
bisimide crystals by means of quantum chemical computations. J Am Chem Soc 131
(43):15660-15668. doi:
10.1021/Ja902512e
118. Schlund S, Janke EMB, Weisz K, Engels B (2010) Predicting the tautomeric equilibrium of
acetylacetone in solution. I. The right answer for the wrong reason? J Comput Chem 31
(4):665-670. doi:
10.1002/Jcc.21354
119. Musch PW, Engels B (2001) The importance of the Ene reaction for the C-2-C-6 cyclization
of enyne-allenes. J Am Chem Soc 123(23):5557-5562. doi:
10.1021/Ja010346p
120. Suter HU, Pless V, Ernzerhof M, Engels B (1994) Difficulties in the calculation of electron-
spin-resonance parameters using density-functional methods. Chem Phys Lett 230
(4-5):398-404
121. Groth P (1968) Crystal structure of trans form of 1,4-aminomethylcyclohexanecarboxylic
acid. Acta Chem Scand 22(1):143-158
122. Gatti C, Saunders VR, Roetti C (1994) Crystal-field effects on the topological properties of the
electron-density in molecular-crystals - the case of urea. J Chem Phys 101(12):10686-10696
123. Roby KR (1974) Quantum-theory of chemical valence concepts. 1. Definition of charge on
an atom in a molecule and of occupation numbers for electron-density shared between atoms.
Mol Phys 27(1):81-104
124. Heinzmann R, Ahlrichs R (1976) Population analysis based on occupation numbers of
modified atomic orbitals (maos). Theor Chim Acta 42(1):33-45
125. Lecaille F, Kaleta J, Bromme D (2002) Human and parasitic papain-like cysteine proteases:
their role in physiology and pathology and recent developments in inhibitor design. Chem
Rev 102(12):4459-4488. doi:
10.1021/cr0101656
