H. Bernhard Schlegel

53.0k total citations · 16 hit papers
446 papers, 45.8k citations indexed

About

H. Bernhard Schlegel is a scholar working on Atomic and Molecular Physics, and Optics, Organic Chemistry and Spectroscopy. According to data from OpenAlex, H. Bernhard Schlegel has authored 446 papers receiving a total of 45.8k indexed citations (citations by other indexed papers that have themselves been cited), including 227 papers in Atomic and Molecular Physics, and Optics, 143 papers in Organic Chemistry and 113 papers in Spectroscopy. Recurrent topics in H. Bernhard Schlegel's work include Advanced Chemical Physics Studies (191 papers), Spectroscopy and Quantum Chemical Studies (71 papers) and Laser-Matter Interactions and Applications (51 papers). H. Bernhard Schlegel is often cited by papers focused on Advanced Chemical Physics Studies (191 papers), Spectroscopy and Quantum Chemical Studies (71 papers) and Laser-Matter Interactions and Applications (51 papers). H. Bernhard Schlegel collaborates with scholars based in United States, Canada and Italy. H. Bernhard Schlegel's co-authors include Carlos González, Carlos A. Gonzalez, Michael J. Frisch, Philippe Y. Ayala, Hrant P. Hratchian, Michael A. Robb, Mathew D. Halls, Xiaosong Li, John A. Pople and Saul Wolfe and has published in prestigious journals such as Proceedings of the National Academy of Sciences, Journal of the American Chemical Society and Physical Review Letters.

In The Last Decade

H. Bernhard Schlegel

440 papers receiving 44.6k citations

Hit Papers

An improved algorithm for reaction path following 1978 2026 1994 2010 1989 1990 1982 1996 1993 1000 2.0k 3.0k 4.0k 5.0k
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.

  1. An improved algorithm for reaction path following
    1989 5.5k citations H. Bernhard Schlegel et al. The Journal of Chemical Physics profile →
  2. Reaction path following in mass-weighted internal coordinates
    1990 5.4k citations H. Bernhard Schlegel et al. The Journal of Physical Chemistry profile →
  3. Optimization of equilibrium geometries and transition structures
    1982 3.5k citations H. Bernhard Schlegel profile →
  4. Using redundant internal coordinates to optimize equilibrium geometries and transition states
    1996 2.5k citations H. Bernhard Schlegel et al. profile →
  5. Combining Synchronous Transit and Quasi‐Newton Methods to Find Transition States
    1993 1.8k citations H. Bernhard Schlegel et al. profile →
  6. Electron correlation theories and their application to the study of simple reaction potential surfaces
    1978 908 citations H. Bernhard Schlegel et al. International Journal of Quantum Chemistry profile →
  7. Using Hessian Updating To Increase the Efficiency of a Hessian Based Predictor-Corrector Reaction Path Following Method
    2004 833 citations Hrant P. Hratchian, H. Bernhard Schlegel profile →
  8. Accurate reaction paths using a Hessian based predictor–corrector integrator
    2004 816 citations Hrant P. Hratchian, H. Bernhard Schlegel The Journal of Chemical Physics profile →
  9. Improved algorithms for reaction path following: Higher-order implicit algorithms
    1991 685 citations H. Bernhard Schlegel et al. The Journal of Chemical Physics profile →
  10. Potential energy curves using unrestricted Mo/ller–Plesset perturbation theory with spin annihilation
    1986 609 citations H. Bernhard Schlegel The Journal of Chemical Physics profile →
  11. A direct method for the location of the lowest energy point on a potential surface crossing
    1994 582 citations H. Bernhard Schlegel et al. profile →
  12. Geometry optimization with QM/MM, ONIOM, and other combined methods. I. Microiterations and constraints
    2003 518 citations Keiji Morokuma, H. Bernhard Schlegel et al. profile →
  13. Ab initio molecular dynamics: Propagating the density matrix with Gaussian orbitals
    2001 514 citations H. Bernhard Schlegel, Srinivasan S. Iyengar et al. The Journal of Chemical Physics profile →
  14. On the Physical Origin of Blue-Shifted Hydrogen Bonds
    2002 492 citations H. Bernhard Schlegel et al. profile →
  15. Ascorbic acid: The chemistry underlying its antioxidant properties
    2020 359 citations H. Bernhard Schlegel et al. profile →
  16. Derivative studies in configuration–interaction theory
    1980 226 citations H. Bernhard Schlegel et al. The Journal of Chemical Physics profile →

Peers — A (Enhanced Table)

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

Name h Career Trend Papers Cites
H. Bernhard Schlegel United States 84 18.7k 17.9k 9.7k 7.7k 7.6k 446 45.8k
Keiji Morokuma United States 99 18.0k 1.0× 18.1k 1.0× 13.3k 1.4× 7.8k 1.0× 7.9k 1.0× 831 50.1k
Mark S. Gordon United States 81 25.2k 1.3× 16.3k 0.9× 14.4k 1.5× 10.0k 1.3× 11.1k 1.5× 572 54.6k
Leo Radom Australia 82 16.1k 0.9× 17.2k 1.0× 6.6k 0.7× 9.3k 1.2× 8.3k 1.1× 533 37.2k
J. Stephen Binkley United States 43 17.5k 0.9× 16.4k 0.9× 12.0k 1.2× 8.6k 1.1× 8.7k 1.1× 78 45.1k
Krishnan Raghavachari United States 89 29.6k 1.6× 16.9k 0.9× 18.1k 1.9× 9.5k 1.2× 7.5k 1.0× 401 52.6k
Walter Thiel Germany 97 15.2k 0.8× 15.3k 0.9× 11.3k 1.2× 6.7k 0.9× 7.7k 1.0× 725 46.0k
Nicholas C. Handy United Kingdom 88 25.8k 1.4× 8.7k 0.5× 10.8k 1.1× 11.3k 1.5× 8.4k 1.1× 374 42.5k
Frank Weinhold United States 66 15.7k 0.8× 26.0k 1.5× 11.8k 1.2× 8.9k 1.2× 14.1k 1.8× 235 55.2k
Michel Dupuis United States 65 13.3k 0.7× 7.8k 0.4× 10.2k 1.1× 5.2k 0.7× 6.2k 0.8× 243 34.6k
Warren J. Hehre United States 61 21.9k 1.2× 25.7k 1.4× 15.3k 1.6× 12.2k 1.6× 12.8k 1.7× 214 62.0k

Countries citing papers authored by H. Bernhard Schlegel

Since Specialization
Citations

This map shows the geographic impact of H. Bernhard Schlegel'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 H. Bernhard Schlegel with the expected number of citations based on a country's size and research output (numbers larger than one mean the country cites H. Bernhard Schlegel more than expected).

Fields of papers citing papers by H. Bernhard Schlegel

Since Specialization
Physical SciencesHealth SciencesLife SciencesSocial Sciences

This network shows the impact of papers produced by H. Bernhard Schlegel. 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 H. Bernhard Schlegel. The network helps show where H. Bernhard Schlegel may publish in the future.

Co-authorship network of co-authors of H. Bernhard Schlegel

This figure shows the co-authorship network connecting the top 25 collaborators of H. Bernhard Schlegel. A scholar is included among the top collaborators of H. Bernhard Schlegel 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 H. Bernhard Schlegel. H. Bernhard Schlegel is excluded from the visualization to improve readability, since they are connected to all nodes in the network.

All Works

20 of 20 papers shown
1.
Schlegel, H. Bernhard. (2025). Exploring potential energy surfaces. Pure and Applied Chemistry. 97(9). 1047–1063.
2.
Niklas, Jens, et al.. (2025). A new quinoline-based cobalt( ii ) catalyst capable of bifunctional water splitting. Inorganic Chemistry Frontiers. 12(22). 7411–7420.
3.
Schlegel, H. Bernhard, et al.. (2024). Why is thiol unexpectedly less reactive but more selective than alcohol in phenanthroline-catalyzed 1,2- cis O - and S -furanosylations?. Organic & Biomolecular Chemistry. 23(2). 328–342.
4.
Iyengar, Srinivasan S., H. Bernhard Schlegel, Isaiah Sumner, & Junjie Li. (2024). Rare Events Sampling Methods for Quantum and Classical Ab Initio Molecular Dynamics. The Journal of Physical Chemistry A. 128(27). 5386–5397. 1 indexed citations
5.
Caricato, Marco, et al.. (2024). Structures, energies and vibrational frequencies of the X and A states of haloacetylene cations, HCCX+ (X = F, Cl, Br, I). International Journal of Mass Spectrometry. 505. 117313–117313. 1 indexed citations
6.
Lee, Suk Kyoung, et al.. (2023). Attosecond Imaging of Electronic Wave Packets. Physical Review Letters. 130(8). 83202–83202. 8 indexed citations
7.
Li, Zhe, et al.. (2021). Phenanthroline-Catalyzed Stereoselective Formation of α-1,2-cis 2-Deoxy-2-Fluoro Glycosides. ACS Catalysis. 11(4). 2108–2120. 17 indexed citations
8.
Li, Wen, et al.. (2020). Effect of spin–orbit coupling on strong field ionization simulated with time-dependent configuration interaction. The Journal of Chemical Physics. 153(24). 244109–244109. 13 indexed citations
9.
Martin, Philip D., et al.. (2018). Photophysical characterization of a highly luminescent divalent-europium-containing azacryptate. Chemical Communications. 54(36). 4545–4548. 45 indexed citations
10.
Sonnenberg, Jason L. & H. Bernhard Schlegel. (2007). Empirical valence bond models for reactive potential energy surfaces. II. Intramolecular proton transfer in pyridone and the Claisen reaction of allyl vinyl ether. Molecular Physics. 105(19-22). 2719–2729. 13 indexed citations
11.
Knox, John E., Mathew D. Halls, Hrant P. Hratchian, & H. Bernhard Schlegel. (2006). Chemical failure modes of AlQ3-based OLEDs: AlQ3 hydrolysis. Physical Chemistry Chemical Physics. 8(12). 1371–1371. 63 indexed citations
12.
Knox, John E., et al.. (2004). Using Stationary Points on Potential Energy Surfaces to Model Intermolecular Interactions and Retention in Gas Chromatography. Chromatographia. 59(5-6). 329–334. 2 indexed citations
13.
Hratchian, Hrant P., Sanjoy K. Chowdhury, Kande K. D. Amarasinghe, et al.. (2004). Combined Experimental and Computational Investigation of the Mechanism of Nickel-Catalyzed Three-Component Addition Processes. Organometallics. 23(20). 4636–4646. 98 indexed citations
14.
Schlegel, H. Bernhard. (1992). A comparison of geometry optimization with internal, cartesian, and mixed coordinates. International Journal of Quantum Chemistry. 44(S26). 243–252. 25 indexed citations
15.
Schlegel, H. Bernhard & Carlos Sosa. (1985). SiH2 + SiH3F → Si2H5F. An ab initio study of silylene insertion into a silicon-fluorine bond. The Journal of Physical Chemistry. 89(3). 537–541. 7 indexed citations
16.
Lohr, Lawrence L., H. Bernhard Schlegel, & Keiji Morokuma. (1984). Theoretical studies of the gas-phase proton affinities of molecules containing phosphorus-carbon multiple bonds. The Journal of Physical Chemistry. 88(10). 1981–1987. 36 indexed citations
17.
18.
Kuenen, J. Gijs, Hosni M. Hassan, Nitzan Krinsky, et al.. (1979). Oxygen toxicity. Group report. Data Archiving and Networked Services (DANS). 1 indexed citations
19.
Schlegel, H. Bernhard. (1972). [Mass screening of workers working in a noisy environment].. PubMed. 65(4). 244–52. 1 indexed citations
20.
Schlegel, H. Bernhard, et al.. (1951). [Significance of the Rumpel-Leede phenomenon].. PubMed. 6(7-8). 207–12. 1 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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