Standout Papers

UFF, a full periodic table force field for molecular mechanics and molecular dynamics si... 1990 2026 2002 2014 8.3k
  1. UFF, a full periodic table force field for molecular mechanics and molecular dynamics simulations (1992)
    Anthony K. Rappé, C. J. Casewit et al. Journal of the American Chemical Society
  2. DREIDING: a generic force field for molecular simulations (1990)
    Stephen L. Mayo, Barry D. Olafson et al. The Journal of Physical Chemistry
  3. ReaxFF:  A Reactive Force Field for Hydrocarbons (2001)
    Adri C. T. van Duin, Siddharth Dasgupta et al. The Journal of Physical Chemistry A
  4. Charge equilibration for molecular dynamics simulations (1991)
    Anthony K. Rappé, William A. Goddard The Journal of Physical Chemistry
  5. Starburst Dendrimers: Molecular‐Level Control of Size, Shape, Surface Chemistry, Topology, and Flexibility from Atoms to Macroscopic Matter (1990)
    Donald A. Tomalia, Adel M. Naylor et al. Angewandte Chemie International Edition in English
  6. Silicon nanowires as efficient thermoelectric materials (2008)
    Akram Boukai, Yuri L. Bunimovich et al. Nature
  7. ReaxFF Reactive Force Field for Molecular Dynamics Simulations of Hydrocarbon Oxidation (2008)
    Kimberly Chenoweth, Adri C. T. van Duin et al. The Journal of Physical Chemistry A
  8. Ultrafine jagged platinum nanowires enable ultrahigh mass activity for the oxygen reduction reaction (2016)
    Mufan Li, Zipeng Zhao et al. Science
  9. High-performance bifunctional porous non-noble metal phosphide catalyst for overall water splitting (2018)
    Yu Fang, Haiqing Zhou et al. Nature Communications
  10. Accurate First Principles Calculation of Molecular Charge Distributions and Solvation Energies from Ab Initio Quantum Mechanics and Continuum Dielectric Theory (1994)
    David J. Tannor, Robert B. Murphy et al. Journal of the American Chemical Society
  11. The X3LYP extended density functional for accurate descriptions of nonbond interactions, spin states, and thermochemical properties (2004)
    Xin Xu, William A. Goddard Proceedings of the National Academy of Sciences
  12. Thermal conductivity of carbon nanotubes (2000)
    Jianwei Che, Tahir Çağın et al. Nanotechnology
  13. Covalent Organic Frameworks as Exceptional Hydrogen Storage Materials (2008)
    Sang Soo Han, Hiroyasu Furukawa et al. Journal of the American Chemical Society
  14. ReaxFFSiO Reactive Force Field for Silicon and Silicon Oxide Systems (2003)
    Adri C. T. van Duin, Alejandro Strachan et al. The Journal of Physical Chemistry A
  15. Field-effect transistors made from solution-grown two-dimensional tellurene (2018)
    Yixiu Wang, Gang Qiu et al. Nature Electronics
  16. Benzene Forms Hydrogen Bonds with Water (1992)
    Peter G. Green, Roger E. Bumgarner et al. Science
  17. Theoretical predictions for hot-carrier generation from surface plasmon decay (2014)
    Ravishankar Sundararaman, Prineha Narang et al. Nature Communications
  18. Linear Artificial Molecular Muscles (2005)
    Yi Liu, Amar H. Flood et al. Journal of the American Chemical Society
  19. Calculation of Solvation Free Energies of Charged Solutes Using Mixed Cluster/Continuum Models (2008)
    Vyacheslav S. Bryantsev, Mamadou S. Diallo et al. The Journal of Physical Chemistry B
  20. Nonradiative Plasmon Decay and Hot Carrier Dynamics: Effects of Phonons, Surfaces, and Geometry (2015)
    Ana M. Brown, Ravishankar Sundararaman et al. ACS Nano
  21. Predictions of Hole Mobilities in Oligoacene Organic Semiconductors from Quantum Mechanical Calculations (2004)
    Wei Deng, William A. Goddard The Journal of Physical Chemistry B
  22. Temperature Dependence of Blue Phosphorescent Cyclometalated Ir(III) Complexes (2009)
    T. Sajoto, Peter I. Djurovich et al. Journal of the American Chemical Society
  23. Excited States of H2O using improved virtual orbitals (1969)
    William A. Goddard et al. Chemical Physics Letters
  24. Origin of low sodium capacity in graphite and generally weak substrate binding of Na and Mg among alkali and alkaline earth metals (2016)
    Yuanyue Liu, Boris V. Merinov et al. Proceedings of the National Academy of Sciences
  25. Recent advances on simulation and theory of hydrogen storage in metal–organic frameworks and covalent organic frameworks (2009)
    Sang Soo Han, José L. Mendoza-Cortés et al. Chemical Society Reviews
  26. Schottky-Barrier-Free Contacts with Two-Dimensional Semiconductors by Surface-Engineered MXenes (2016)
    Yuanyue Liu, Hai Xiao et al. Journal of the American Chemical Society
  27. Accurate Band Gaps for Semiconductors from Density Functional Theory (2011)
    Hai Xiao, Jamil Tahir‐Kheli et al. The Journal of Physical Chemistry Letters
  28. Full atomistic reaction mechanism with kinetics for CO reduction on Cu(100) from ab initio molecular dynamics free-energy calculations at 298 K (2017)
    Tao Cheng, Hai Xiao et al. Proceedings of the National Academy of Sciences
  29. Shock Waves in High-Energy Materials: The Initial Chemical Events in Nitramine RDX (2003)
    Alejandro Strachan, Adri C. T. van Duin et al. Physical Review Letters
  30. Cu metal embedded in oxidized matrix catalyst to promote CO 2 activation and CO dimerization for electrochemical reduction of CO 2 (2017)
    Hai Xiao, William A. Goddard et al. Proceedings of the National Academy of Sciences
  31. Synergy between Fe and Ni in the optimal performance of (Ni,Fe)OOH catalysts for the oxygen evolution reaction (2018)
    Hai Xiao, Hyeyoung Shin et al. Proceedings of the National Academy of Sciences
  32. Nature of the chemical bond (1986)
    William A. Goddard CaltechAUTHORS (California Institute of Technology)
  33. Highly active and stable stepped Cu surface for enhanced electrochemical CO2 reduction to C2H4 (2020)
    Chungseok Choi, Soonho Kwon et al. Nature Catalysis
  34. Oxygen‐Vacancy Abundant Ultrafine Co3O4/Graphene Composites for High‐Rate Supercapacitor Electrodes (2018)
    Shuhua Yang, Yuanyue Liu et al. Advanced Science
  35. Starburst dendrimers. 5. Molecular shape control (1989)
    Adel M. Naylor, William A. Goddard et al. Journal of the American Chemical Society
  36. ReaxFF-lg: Correction of the ReaxFF Reactive Force Field for London Dispersion, with Applications to the Equations of State for Energetic Materials (2011)
    Lianchi Liu, Yi Liu et al. The Journal of Physical Chemistry A
  37. Research opportunities on clusters and cluster-assembled materials—A Department of Energy, Council on Materials Science Panel Report (1989)
    R. P. Andres, R. S. Averback et al. Journal of materials research/Pratt's guide to venture capital sources
  38. Generalized valence bond description of bonding in low-lying states of molecules (1973)
    William A. Goddard, Thom H. Dunning et al. Accounts of Chemical Research
  39. Mechanically bonded macromolecules (2009)
    Lei Fang, Mark A. Olson et al. Chemical Society Reviews
  40. Atomic level simulations on a million particles: The cell multipole method for Coulomb and London nonbond interactions (1992)
    Hong-Qiang Ding, Naoki Karasawa et al. The Journal of Chemical Physics
  41. Radically enhanced molecular recognition (2009)
    Ali Trabolsi, Niveen M. Khashab et al. Nature Chemistry
  42. Strain enhances the activity of molecular electrocatalysts via carbon nanotube supports (2023)
    Jianjun Su, Charles B. Musgrave et al. Nature Catalysis
  43. Potential-dependent transition of reaction mechanisms for oxygen evolution on layered double hydroxides (2023)
    William A. Goddard, Hai Xiao et al. Nature Communications
  44. Understanding hydrogen electrocatalysis by probing the hydrogen-bond network of water at the electrified Pt–solution interface (2023)
    Qiang Sun, Nicholas Oliveira et al. Nature Energy
  45. Manipulating the diffusion energy barrier at the lithium metal electrolyte interface for dendrite-free long-life batteries (2024)
    Jyotshna Pokharel, Arthur v. Cresce et al. Nature Communications

Immediate Impact

63 by Nobel laureates 31 from Science/Nature 155 standout
Sub-graph 1 of 16

Citing Papers

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11 intermediate papers

Works of William A. Goddard being referenced

Ultrafine jagged platinum nanowires enable ultrahigh mass activity for the oxygen reduction reaction
2016 StandoutScience
Thermal conductivity of carbon nanotubes
2000 Standout
and 7 more

Author Peers

Author Last Decade Papers Cites
William A. Goddard 57916 25191 28731 1.6k 136.9k
Stefan Grimme 68730 36991 30885 810 165.8k
Weitao Yang 44798 41277 20882 413 136.5k
Donald G. Truhlar 40403 77819 15626 1.4k 175.0k
Galen D. Stucky 63474 5036 15578 815 96.9k
Allen J. Bard 36669 9380 50713 1.0k 111.7k
Gustavo E. Scuseria 57777 36357 23296 486 99.5k
Peidong Yang 87235 12165 56390 485 130.2k
Kläus Müllen 79088 13805 74218 2.0k 151.5k
John A. Pople 41529 75824 17087 496 170.5k
Xinliang Feng 56988 6020 58639 1.2k 110.8k

All Works

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