Mark P. Waller

6.2k total citations · 3 hit papers
52 papers, 4.2k citations indexed

About

Mark P. Waller is a scholar working on Molecular Biology, Materials Chemistry and Atomic and Molecular Physics, and Optics. According to data from OpenAlex, Mark P. Waller has authored 52 papers receiving a total of 4.2k indexed citations (citations by other indexed papers that have themselves been cited), including 19 papers in Molecular Biology, 19 papers in Materials Chemistry and 16 papers in Atomic and Molecular Physics, and Optics. Recurrent topics in Mark P. Waller's work include Advanced Chemical Physics Studies (14 papers), Crystallography and molecular interactions (12 papers) and Computational Drug Discovery Methods (9 papers). Mark P. Waller is often cited by papers focused on Advanced Chemical Physics Studies (14 papers), Crystallography and molecular interactions (12 papers) and Computational Drug Discovery Methods (9 papers). Mark P. Waller collaborates with scholars based in Germany, China and Australia. Mark P. Waller's co-authors include Marwin Segler, Mike Preuß, Christian Tyrchan, Thierry Kogej, Michæl Bühl, David E. Hibbs, James A. Platts, Peter A. Williams, Arturo Robertazzi and Jack Yang and has published in prestigious journals such as Nature, Chemical Society Reviews and Angewandte Chemie International Edition.

In The Last Decade

Mark P. Waller

51 papers receiving 4.0k citations

Hit Papers

align trajectories

What are hit papers?

Hit papers significantly outperform the citation benchmark for their cohort. A paper qualifies if it has ≥500 total citations, achieves ≥1.5× the top-1% citation threshold for papers in the same subfield and year (this is the minimum needed to enter the top 1%, not the average within it), or reaches the top citation threshold in at least one of its specific research topics.

Planning chemical syntheses with deep neural networks and symbolic AI

2018 1.2k citations Marwin Segler, Mike Preuß et al. Nature profile →
Generating Focused Molecule Libraries for Drug Discovery with Recurrent Neural Networks

2017 969 citations Marwin Segler, Mark P. Waller et al. profile →
Neural‐Symbolic Machine Learning for Retrosynthesis and Reaction Prediction

2017 368 citations Marwin Segler, Mark P. Waller Chemistry - A European Journal profile →

Peers — A (Enhanced Table)

Peers by citation overlap · career bar shows stage (early→late) cites · hero ref

Name	h						Papers	Cites
Mark P. Waller Germany	23	2.0k	1.7k	1.7k	650	437	52	4.2k
Gregory A. Landrum Switzerland	32	1.6k 0.8×	1.9k 1.1×	1.7k 1.0×	693 1.1×	240 0.5×	69	4.6k
Rafael Gómez‐Bombarelli United States	35	2.4k 1.2×	1.3k 0.8×	1.1k 0.6×	494 0.8×	419 1.0×	126	5.1k
Teodoro Laino Switzerland	31	2.1k 1.0×	1.1k 0.7×	1.2k 0.7×	311 0.5×	722 1.7×	95	4.2k
John B. O. Mitchell United Kingdom	39	1.8k 0.9×	2.4k 1.4×	3.1k 1.8×	747 1.1×	279 0.6×	124	5.8k
U. Deva Priyakumar India	33	1.1k 0.6×	723 0.4×	1.6k 1.0×	983 1.5×	217 0.5×	151	3.6k
Pavlo O. Dral China	28	3.1k 1.5×	1.8k 1.0×	993 0.6×	401 0.6×	267 0.6×	82	4.3k
Sereina Riniker Switzerland	35	2.0k 1.0×	1.7k 1.0×	3.8k 2.3×	760 1.2×	555 1.3×	141	6.6k
Matthias Rupp Germany	26	5.2k 2.5×	3.2k 1.9×	1.6k 0.9×	277 0.4×	377 0.9×	49	6.4k
Jonathan D. Hirst United Kingdom	41	1.0k 0.5×	860 0.5×	3.1k 1.8×	549 0.8×	246 0.6×	186	5.3k

Countries citing papers authored by Mark P. Waller

Since Specialization

Citations

This map shows the geographic impact of Mark P. Waller's research. It shows the number of citations coming from papers published by authors working in each country. You can also color the map by specialization and compare the number of citations received by Mark P. Waller with the expected number of citations based on a country's size and research output (numbers larger than one mean the country cites Mark P. Waller more than expected).

Fields of papers citing papers by Mark P. Waller

Since Specialization

Physical SciencesHealth SciencesLife SciencesSocial Sciences

This network shows the impact of papers produced by Mark P. Waller. Nodes represent research fields, and links connect fields that are likely to share authors. Colored nodes show fields that tend to cite the papers produced by Mark P. Waller. The network helps show where Mark P. Waller may publish in the future.

Co-authorship network of co-authors of Mark P. Waller

This figure shows the co-authorship network connecting the top 25 collaborators of Mark P. Waller. A scholar is included among the top collaborators of Mark P. Waller based on the total number of citations received by their joint publications. Widths of edges represent the number of papers authors have co-authored together. Node borders signify the number of papers an author published with Mark P. Waller. Mark P. Waller is excluded from the visualization to improve readability, since they are connected to all nodes in the network.

All Works

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20 of 20 papers shown

Zubatyuk, R.I., Małgorzata Biczysko, Nigel W. Moriarty, et al.. (2025). AQuaRef: machine learning accelerated quantum refinement of protein structures. Nature Communications. 16(1). 9224–9224. 2 indexed citations

Wang, Yaru, Holger Kruse, Nigel W. Moriarty, et al.. (2023). Optimal clustering for quantum refinement of biomolecular structures: Q|R#4. Theoretical Chemistry Accounts. 142(10). 2 indexed citations

Kruse, Holger, Oleg V. Sobolev, Nigel W. Moriarty, et al.. (2020). Real-space quantum-based refinement for cryo-EM: Q | R #3. Acta Crystallographica Section D Structural Biology. 76(12). 1184–1191. 8 indexed citations

Zheng, Min, Małgorzata Biczysko, Nigel W. Moriarty, et al.. (2019). Including crystallographic symmetry in quantum-based refinement: Q | R #2. Acta Crystallographica Section D Structural Biology. 76(1). 41–50. 12 indexed citations

Segler, Marwin, Mike Preuß, & Mark P. Waller. (2018). Planning chemical syntheses with deep neural networks and symbolic AI. Nature. 555(7698). 604–610. 1211 indexed citations breakdown →

Moriarty, Nigel W., et al.. (2017). Solving the scalability issue in quantum-based refinement: Q|R#1. Acta Crystallographica Section D Structural Biology. 73(12). 1020–1028. 18 indexed citations

Waller, Mark P., et al.. (2017). ChemPreview: an augmented reality-based molecular interface. Journal of Molecular Graphics and Modelling. 73. 18–23. 38 indexed citations

Reimers, Jeffrey R., et al.. (2016). Q|R: quantum-based refinement. Acta Crystallographica Section D Structural Biology. 73(1). 45–52. 22 indexed citations

Jash, Biswarup, et al.. (2015). Sequence‐Dependent Duplex Stabilization upon Formation of a Metal‐Mediated Base Pair. Chemistry - A European Journal. 22(1). 295–301. 27 indexed citations

10.

Wagner, Stefan, Klaus Kopka, Otmar Schober, et al.. (2015). New matrix metalloproteinase inhibitors based on γ-fluorinated α-aminocarboxylic and α-aminohydroxamic acids. Bioorganic & Medicinal Chemistry. 23(13). 3809–3818. 21 indexed citations

11.

Jana, Saibal, et al.. (2015). Cooperativity in bimetallic glutathione complexes. Journal of Molecular Graphics and Modelling. 62. 1–10. 5 indexed citations

12.

Johannsen, Silke, et al.. (2013). A QM/MM refinement of an experimental DNA structure with metal-mediated base pairs. Journal of Inorganic Biochemistry. 127. 203–210. 57 indexed citations

13.

Frisch, Hendrik, Jan P. Unsleber, Martin Peterlechner, et al.. (2013). pH‐Switchable Ampholytic Supramolecular Copolymers. Angewandte Chemie International Edition. 52(38). 10097–10101. 115 indexed citations

14.

Yang, Jack & Mark P. Waller. (2012). Revealing noncovalent interactions in quantum crystallography: Taurine revisited. Journal of Computational Chemistry. 34(6). 466–470. 16 indexed citations

15.

Voskuhl, Jens, Mark P. Waller, Sateesh Bandaru, et al.. (2012). Nanodiamonds in sugar rings: an experimental and theoretical investigation of cyclodextrin–nanodiamond inclusion complexes. Organic & Biomolecular Chemistry. 10(23). 4524–4524. 44 indexed citations

16.

Waller, Mark P., Holger Kruse, Christian Mück‐Lichtenfeld, & Stefan Grimme. (2012). Investigating inclusion complexes using quantum chemical methods. Chemical Society Reviews. 41(8). 3119–3119. 58 indexed citations

17.

Turner, Nigel, et al.. (2006). Cholesterol Effect on the Dipole Potential of Lipid Membranes. Biophysical Journal. 90(11). 4060–4070. 126 indexed citations

18.

Waller, Mark P., Arturo Robertazzi, James A. Platts, David E. Hibbs, & Peter A. Williams. (2006). Hybrid density functional theory for π‐stacking interactions: Application to benzenes, pyridines, and DNA bases. Journal of Computational Chemistry. 27(4). 491–504. 221 indexed citations

19.

Hibbs, David E., S.T. Howard, J. P. Huke, & Mark P. Waller. (2005). A new orbital-based model for the analysis of experimental molecular charge densities: an application to (Z)-N-methyl-C-phenylnitrone. Physical Chemistry Chemical Physics. 7(8). 1772–1772. 17 indexed citations

20.

Hibbs, David E., Jane R. Hanrahan, Michael B. Hursthouse, et al.. (2003). Experimental and theoretical charge distribution in (Z)-N-methyl-C-phenylnitrone. Organic & Biomolecular Chemistry. 1(6). 1034–1040. 19 indexed citations

Rankless uses publication and citation data sourced from OpenAlex, an open and comprehensive bibliographic database. While OpenAlex provides broad and valuable coverage of the global research landscape, it—like all bibliographic datasets—has inherent limitations. These include incomplete records, variations in author disambiguation, differences in journal indexing, and delays in data updates. As a result, some metrics and network relationships displayed in Rankless may not fully capture the entirety of a scholar's output or impact.

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