35 |
Modelling Chemcial Reasoning to Predict and Invent Reactions |
|
Marwin H. S. Segler and Mark P. Waller |
2016 |
Chem. Eur. J. |
DOI: chem.201604556 |
- |
34 |
Adaptive QM/MM Methods |
|
Min Zheng and Mark P. Waller |
2016 |
WIREs Comput. Mol. Sci. |
6 |
369–385 |
33 |
Sequence-Dependent Duplex Stabilization of a Metal-Mediated Based Pair. |
|
Phillip Scharf, Biswarup Jash, Jissy A. Kuriappan, Mark P. Waller, Jens Müller |
2016 |
Chem. Eur. J. |
22 |
295-301 |
32 |
Cooperativity in Bimetallic Glutathione Complexes. |
|
Sadhana Kumbhar, Saibal Jana, Anakuthil Anoop, Mark P. Waller |
2016 |
J. Mol. Graph. Model. |
62 |
1-10 |
31 |
New matrix metalloproteinase inhibitors based on c-fluorinated a-aminocarboxylic and a-aminohydroxamic acids. |
|
Malte Behrends, Stefan Wagner, Klaus Kopka, Otmar Schober, Michael Schäfers, Sadhana Kumbhar, Mark P. Waller , Günter Haufe |
2015 |
Bioorg. Med. Chem. |
23 |
3809-3818 |
30 |
pH response and molecular recognition in a low molecular weight peptide hydrogel |
|
Stefanie C. Lange, Jan Unsleber, Patrik Druuecker, Hans-Joachim Galla, Mark P. Waller, Bart Jan Ravoo |
2015 |
Org. Biomol. Chem. |
13 |
561-569 |
29 |
Peptide Based Carbohydrate Receptors |
|
Melanie Rauschenberg, Sateesh Bandaru, Mark Waller, Bart Jan Ravoo |
2014 |
Chem. Eur. J. |
20 |
2779-2782 |
28 |
A Density Based Adaptive QM/MM Method |
|
Mark P. Waller, Sadhana Kumbhar, Jack Yang |
2014 |
ChemPhysChem |
15 |
3218–3225 |
27 |
A Hybrid Metaheuristic Approach for Non-Local Optimization of Molecular Systems |
|
Thomas Dresselhaus, Jack Yang, Sadhana Kumbhar, Mark P. Waller |
2013 |
J. Chem. Theory Comput., |
9 |
2137–2149 |
26 |
A Systematic Approach to Identify Cooperatively Bound Homotrimers |
|
Jack Yang, Mark P. Waller |
2013 |
J. Phys. Chem A. |
117 |
174−182 |
25 |
JACOB: An Enterprise Framework for Computational Chemistry |
|
Thomas Dresselhaus, Jack Yang, Mark Waller |
2013 |
J. Comput. Chem. |
34 |
1420-1428 |
24 |
A QM/MM refinement of an experimental DNA structure with metal-mediated base pairs |
|
Sadhana Kumbhar, Silke Johannsen, Roland Sigel, Mark Waller, Jens Mueller |
2013 |
J. Inorg. Biochem. |
127 |
203– 210 |
23 |
Naturally and synthetically linked lys48 diubiquitin: a QM/MM study |
|
Thomas Dresselhaus, Nadine Weikart, Henning Mootz, Mark Waller |
2013 |
RSC Advances |
3 |
16122-16129 |
22 |
pH-Switchable Ampholytic Supramolecular Co-Polymers |
|
Hendrik Frisch, Jan Unsleber, David Luedeker, Martin Peterlechner, Gunther Brunklaus, Mark Waller, Pol Besenius |
2013 |
Angew. Chem. Int. Ed. |
52 |
10097 –10101 |
21 |
Assessment of Weak Intermolecular Interactions Across QM/MM Noncovalent Boundaries. |
|
Sadhana Kumbhar, Frank D. Fischer, Mark P. Waller |
2012 |
J. Chem. Inf. Model. |
52 |
93-98 |
20 |
Nanodiamonds in sugar rings: an experimental and theoretical investigation of cyclodextrin nanodiamond inclusion complexes |
|
Jens Voskuhl, Mark Waller , Sateesh Bandaru, Boryslav A. Tkachenko, Carlo Fregonese, Birgit Wibbeling, Peter R. Schreiner and Bart Jan Ravoo |
2012 |
Org. Biomol. Chem. |
10 |
4524-4530 |
19 |
Revealing noncovalent interactions in quantum crystallography: Taurine revisited. |
|
Jack Yang, Mark P. Waller |
2012 |
J. Comput. Chem. |
34 |
466–470 |
18 |
JACOB: A Dynamic Database for Computational Chemistry Benchmarking |
|
Jack Yang, Mark P. Waller |
2012 |
J. Chem. Inf. Model. |
52 |
3255-3262 |
17 |
Investigating inclusion complexes using quantum chemical method. |
|
Mark P. Waller, Holger Kruse, Christian Mück-Lichtenfeld and Stefan Grimme |
2012 |
Chem. Soc. Rev. |
41 |
3119-3128 |
16 |
Weak Intermolecular Interactions: A Supermolecular Approach. |
|
Mark P. Waller, Stefan Grimme |
2012 |
Handbook of Computational Chemistry / Leszczynski, Jerzy, editor(s). |
Berlin Heidelberg : Springer-Verlag. |
443-466 |
15 |
51V NMR chemical shifts calculated from QM/MM models of Peroxo-forms of Vanadium Haloperoxidases. |
|
K. R. Geethalakshmi, Mark P. Waller, Walter Thiel, Michael Buehl |
2009 |
J. Phys. Chem. B |
13 |
4456–4465 |
14 |
51V NMR Chemical Shifts from Quantum-Mechanical/Molecular-Mechanical Models of Vanadium Bromoperoxidase |
|
Mark P. Waller, K. R. Geethalakshmi, Michael Buehl |
2008 |
J. Phys. Chem. B |
112 |
5813-5823 |
13 |
Experimental and theoretical charge density distribution of two ternary Co(III) complexes of aromatic acids |
|
Jacob Overgaard, Mark P. Waller, Ross Piltz, James A. Platts Paul Emseis, Peter A. Williams, Peter Leverett, David E. Hibbs. |
2007 |
J. Phys. Chem. A, |
111 |
10123–10133 |
12 |
The Presumption of Innocence? A DFT-Directed Verdict on Oxidized Amavadin and Vanadium Catecholate Complexes. |
|
K. R. Geethalakshmi, Mark P. Waller, and Michael Buehl |
2007 |
Inorg. Chem. |
46 |
11297−11307 |
11 |
Geometries of Second-Row Transition-Metal Complexes from Density-Functional Theory. |
|
Mark P. Waller, Heiko Braun, Nils Hojdis, Michael Buehl, |
2007 |
J. Chem. Theory Comput. |
3 |
2234-2242 |
10 |
Vibrational Corrections to Geometries of Transition Metal Complexes from Density Functional Theory |
|
Mark P. Waller, Michael Buehl, |
2007 |
J. Comp. Chem. |
28 |
1531-1537 |
9 |
51V NMR Chemical Shifts Calculated from QM/MM Models of Vanadium Chloroperoxidase. |
|
Mark P. Waller, Michael Buehl, K. R. Geethalakshmi, Dongqi Wang, and Walter Thiel |
2007 |
Chem. Eur. J. |
13 |
4723–4732 |
8 |
Cholesterol increases the dipole potential of lipid membranes via its intrinsic dipole moment. |
|
Thomas Starke-Peterkovic, Nigel Turner,Mark F. Vitha, Mark P. Waller, David E. Hibbs,Ronald J. Clarke |
2006 |
Biophys. J. |
90 |
4060-4070 |
7 |
Use of DFT for prediction of π-stacking interactions: Applications to benzenes, pyridines, and DNA bases. |
|
Mark P. Waller, Arturo Robertazzi, David E. Hibbs, Peter A. Williams, Jamie A. Platts |
2006 |
J. Comput. Chem. |
27 |
491-504 |
6 |
Novel Properties from Experimental Charge Densities: An Application to the Zwitterionic Neurotransmitter Taurine |
|
Mark P. Waller, Sian T. Howard, James A. Platts, Ross O. Piltz, David J. Willock, David E. Hibbs, |
2006 |
Chem. Eur. J. |
12 |
7603–7614. |
5 |
A new orbital-based-method for the analysis of experimental molecular charge densities: an application to (Z)-N-methyl-C-phenylnitrone. |
|
David E. Hibbs, Sian T. Howard, Jeremy Huke, Mark P. Waller |
2005 |
Phys. Chem. Chem. Phys. |
7 |
1772-1778 |
4 |
Experimental and Theoretical Charge Density Studies of Tetrafluorophthalonitrile and Tetrafluoroisophthalonitrile. |
|
David E. Hibbs, Jacob Overgaard, James A. Platts, Mark P. Waller, Michael B. Hursthouse |
2004 |
J. Phys. Chem. B |
108 |
3663-3672 |
3 |
Experimental and theoretical charge distribution in (Z)-N-methyl-C-phenylnitrone. |
|
David E. Hibbs, Jane R. Hanrahan, Micahel B. Hursthouse, David W. Knight, Jacob Overgaard, Peter O. Turner, Ross O. Piltz, Mark P. Waller |
2003 |
Organic & Biomolecular Chemistry |
1 |
1034-1040 |
2 |
Flavone |
|
Mark P. Waller, David E. Hibbs, Jacob Overgaard, Jane R. Hanrahan, Trevor W. Hambley |
2003 |
Acta Cryst., Section E: Structure Reports |
E59 |
767-768 |
1 |
Influence of crystal effects on molecular charge densities in a study of 9-ethynyl-9-fluorenol. |
|
Jacob Overgaard, Mark P. Waller, James A. Platts, David E. Hibbs |
2003 |
J. Phys. Chem. A |
107 |
11201-11208 |