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Institution · Blacksburg · United States

Molecular Sciences Software Institute

molssi.orgROR OpenAlex
Research works
66
▲ 15% vs 2018-21
Citations
2.8k
42.2 per fractional work
Top-10% rate
17.2%
all institutions 10.0%
Open access
54%
world 40%
International
29%
world 18%
Molecular Sciences Software Institute

Not ranked overall: Molecular Sciences Software Institute is under the volume floor below which an excellence rate is noise. Not ranked is not the same as ranked last.

Which fields of science does Molecular Sciences Software Institute work in?

In all years, 46% of research at Molecular Sciences Software Institute is in Physical Sciences, 31% in Life Sciences. Its largest fields are Biochemistry, Genetics and Molecular Biology (20%), Medicine (17%), Physics and Astronomy (10%). It does 1.8× the world's share of Life Sciences.

Physical Sciences: 30 fractional works · 46.4% of its workPhysics and Astronomy: 7 fractional works · 9.9% of its workAtomic and Molecular Physics, and Optics: 6 fractional works · 8.8% of its workCondensed Matter Physics: 0 fractional works · 0.5% of its workStatistical and Nonlinear Physics: 0 fractional works · 0.4% of its workSmaller subfields together: 0 fractional works · 0.2% of its workComputer Science: 5 fractional works · 8.1% of its workComputational Theory and Mathematics: 2 fractional works · 2.6% of its workArtificial Intelligence: 1 fractional works · 2.1% of its workComputer Networks and Communications: 1 fractional works · 1.5% of its workHardware and Architecture: 1 fractional works · 1.1% of its workInformation Systems: 0 fractional works · 0.7% of its workSmaller subfields together: 0 fractional works · 0.2% of its workChemistry: 5 fractional works · 7.9% of its workSpectroscopy: 3 fractional works · 3.9% of its workPhysical and Theoretical Chemistry: 2 fractional works · 2.5% of its workInorganic Chemistry: 1 fractional works · 0.9% of its workElectrochemistry: 0 fractional works · 0.5% of its workSmaller subfields together: 0 fractional works · 0.1% of its workEngineering: 5 fractional works · 7.7% of its workBiomedical Engineering: 1 fractional works · 2.1% of its workElectrical and Electronic Engineering: 1 fractional works · 1.8% of its workComputational Mechanics: 1 fractional works · 1.5% of its workCivil and Structural Engineering: 0 fractional works · 0.5% of its workControl and Systems Engineering: 0 fractional works · 0.5% of its workMechanical Engineering: 0 fractional works · 0.5% of its workMechanics of Materials: 0 fractional works · 0.5% of its workSmaller subfields together: 0 fractional works · 0.2% of its workMaterials Science: 5 fractional works · 6.9% of its workMaterials Chemistry: 4 fractional works · 6.1% of its workElectronic, Optical and Magnetic Materials: 1 fractional works · 0.8% of its workSmaller subfields together: 0 fractional works · 0.0% of its workEnvironmental Science: 1 fractional works · 2.1% of its workEcology: 0 fractional works · 0.7% of its workHealth, Toxicology and Mutagenesis: 0 fractional works · 0.4% of its workIndustrial and Manufacturing Engineering: 0 fractional works · 0.3% of its workGlobal and Planetary Change: 0 fractional works · 0.3% of its workNature and Landscape Conservation: 0 fractional works · 0.3% of its workSmaller subfields together: 0 fractional works · 0.2% of its workChemical Engineering: 1 fractional works · 1.8% of its workCatalysis: 1 fractional works · 1.2% of its workFiltration and Separation: 0 fractional works · 0.5% of its workSmaller subfields together: 0 fractional works · 0.2% of its workMathematics: 1 fractional works · 1.0% of its workStatistics and Probability: 0 fractional works · 0.5% of its workModeling and Simulation: 0 fractional works · 0.3% of its workNumerical Analysis: 0 fractional works · 0.3% of its workEarth and Planetary Sciences: 1 fractional works · 0.9% of its workAtmospheric Science: 1 fractional works · 0.9% of its workLife Sciences: 20 fractional works · 30.9% of its workBiochemistry, Genetics and Molecular Biology: 13 fractional works · 19.9% of its workMolecular Biology: 8 fractional works · 12.8% of its workGenetics: 2 fractional works · 2.7% of its workPhysiology: 2 fractional works · 2.4% of its workEndocrinology: 0 fractional works · 0.7% of its workBiotechnology: 0 fractional works · 0.6% of its workBiochemistry: 0 fractional works · 0.5% of its workCell Biology: 0 fractional works · 0.2% of its workImmunology and Microbiology: 3 fractional works · 5.3% of its workImmunology: 3 fractional works · 4.9% of its workParasitology: 0 fractional works · 0.4% of its workAgricultural and Biological Sciences: 3 fractional works · 5.0% of its workPlant Science: 3 fractional works · 5.0% of its workPharmacology, Toxicology and Pharmaceutics: 0 fractional works · 0.4% of its workPharmacology: 0 fractional works · 0.4% of its workNeuroscience: 0 fractional works · 0.3% of its workSensory Systems: 0 fractional works · 0.3% of its workHealth Sciences: 12 fractional works · 18.9% of its workMedicine: 11 fractional works · 17.4% of its workSurgery: 3 fractional works · 4.2% of its workInfectious Diseases: 2 fractional works · 3.7% of its workEpidemiology: 2 fractional works · 3.2% of its workPharmacology: 1 fractional works · 1.1% of its workGastroenterology: 1 fractional works · 1.0% of its workPublic Health, Environmental and Occupational Health: 1 fractional works · 0.8% of its workOncology: 0 fractional works · 0.7% of its workPulmonary and Respiratory Medicine: 0 fractional works · 0.6% of its workGenetics: 0 fractional works · 0.5% of its workPediatrics, Perinatology and Child Health: 0 fractional works · 0.5% of its workPathology and Forensic Medicine: 0 fractional works · 0.4% of its workHematology: 0 fractional works · 0.2% of its workSmaller subfields together: 0 fractional works · 0.4% of its workHealth Professions: 1 fractional works · 1.3% of its workEmergency Medical Services: 1 fractional works · 1.1% of its workSmaller subfields together: 0 fractional works · 0.1% of its workNursing: 0 fractional works · 0.2% of its workNutrition and Dietetics: 0 fractional works · 0.2% of its workSocial Sciences: 3 fractional works · 3.8% of its workDecision Sciences: 2 fractional works · 2.6% of its workInformation Systems and Management: 2 fractional works · 2.6% of its workEconomics, Econometrics and Finance: 0 fractional works · 0.6% of its workEconomics and Econometrics: 0 fractional works · 0.6% of its workArts and Humanities: 0 fractional works · 0.3% of its workHistory and Philosophy of Science: 0 fractional works · 0.3% of its workSocial Sciences: 0 fractional works · 0.3% of its workSafety Research: 0 fractional works · 0.3% of its workPsychology: 0 fractional works · 0.1% of its workALL ITS WORKMolecularSciences Softwar…66fractional works, all years
Life Sciences31%Physical Sciences46%Health Sciences19%Social Sciences4%

Each ring splits the one inside it: the four domains of science, their fields, their subfields. Size is fractional works in all years. Every slice is a page; the interactive view zooms down to single topics and colours each by how much more of it this institution does than the world.

Its 4 domains and 22 fields, with their numbers
    1. Physics and Astronomy79.9%
    2. Computer Science58.1%
    3. Chemistry57.9%
    4. Engineering57.7%
    5. Materials Science56.9%
    6. Environmental Science12.1%
    7. Chemical Engineering11.8%
    8. Mathematics11.0%
    9. Earth and Planetary Sciences10.9%
    1. Biochemistry, Genetics and Molecular Biology1319.9%
    2. Immunology and Microbiology35.3%
    3. Agricultural and Biological Sciences35.0%
    4. Pharmacology, Toxicology and Pharmaceutics00.4%
    5. Neuroscience00.3%
    1. Medicine1117.4%
    2. Health Professions11.3%
    3. Nursing00.2%
    1. Decision Sciences22.6%
    2. Economics, Econometrics and Finance00.6%
    3. Arts and Humanities00.3%
    4. Social Sciences00.3%
    5. Psychology00.1%
All of science, and how each field's share has moved since 1950: the Science domain explorer

Field profile

Location quotient across every field it publishes in: outside the ring is more than an institution of this size would be expected to publish, inside it is less.

Biochemistry, Genetics and Molecular Biology: 3.34× its world share, 4 worksBiochemistry, Geneti…Immunology and Microbiology: 5.05× its world share, 1 worksImmunology and Micro…Chemical Engineering: 8.14× its world share, 1 worksChemical EngineeringChemistry: 7.74× its world share, 2 worksChemistryComputer Science: 1.17× its world share, 2 worksComputer ScienceEarth and Planetary Sciences: 1.62× its world share, 0 worksEarth and Planetary …Engineering: 0.32× its world share, 1 worksEngineeringEnvironmental Science: 0.55× its world share, 0 worksEnvironmental ScienceMaterials Science: 3.33× its world share, 2 worksMaterials ScienceMathematics: 2.16× its world share, 0 worksMathematicsPhysics and Astronomy: 7.88× its world share, 3 worksPhysics and AstronomyMedicine: 0.44× its world share, 2 worksMedicineArts and Humanities: 0.39× its world share, 0 worksArts and HumanitiesDecision Sciences: 1.77× its world share, 0 worksDecision Sciences1×world share
more than its size predictsabout as predictedless

Rings at 0.5×, 1× and 2×. Widest outward: Chemical Engineering, 8.1×. Every wedge is a field page.

All 14 fields, with their numbers
  1. Chemical Engineering8.14×1 works
  2. Physics and Astronomy7.88×3 works
  3. Chemistry7.74×2 works
  4. Immunology and Microbiology5.05×1 works
  5. Biochemistry, Genetics and Molecular Biology3.34×4 works
  6. Materials Science3.33×2 works
  7. Mathematics2.16×0 works
  8. Decision Sciences1.77×0 works
  9. Earth and Planetary Sciences1.62×0 works
  10. Computer Science1.17×2 works
  11. Environmental Science0.55×0 works
  12. Medicine0.44×2 works
  13. Arts and Humanities0.39×0 works
  14. Engineering0.32×1 works

Who are the top researchers at Molecular Sciences Software Institute?

Ranked on the quality score, Daniel G. A. Smith, Taylor Barnes and Levi N. Naden lead among researchers whose main affiliation is Molecular Sciences Software Institute.

  1. 1 Daniel G. A. Smith United States · #253,263 worldwide 4.9k citations · 69 works
  2. 2 Taylor Barnes United States · #904,008 worldwide 1.4k citations · 26 works
  3. 3 Levi N. Naden United States · #1,229,528 worldwide 745 citations · 22 works
  4. 4 Jonathan E. Moussa United States · #2,169,343 worldwide 1.1k citations · 107 works
  5. 5 Jessica A. Nash United States · #3,311,936 worldwide 444 citations · 43 works
All ranked researchers at Molecular Sciences Software Institute

What are the most cited papers from Molecular Sciences Software Institute?

The most cited paper from Molecular Sciences Software Institute is "New Basis Set Exchange: An Open, Up-to-Date Resource for the Molecular Sciences Community" (Benjamin P. Pritchard, Doaa Altarawy, Brett Didier et al., 2019), with 2,401 citations. Next come "P SI4 1.4: Open-source software for high-throughput quantum chemistry" (1,067) and "The OpenMolcas Web : A Community-Driven Approach to Advancing Computational Chemistry" (379).

Most cited papers
#PaperReleasedCitations
1 New Basis Set Exchange: An Open, Up-to-Date Resource for the Molecular Sciences Community Benjamin P. Pritchard, Doaa Altarawy, Brett Didier et al. · Journal of Chemical Information and Modeling 10 Oct 2019 2,401
2 P SI4 1.4: Open-source software for high-throughput quantum chemistry Daniel G. A. Smith et al. · The Journal of Chemical Physics Open access 13 May 2020 1,067
3 The OpenMolcas Web : A Community-Driven Approach to Advancing Computational Chemistry Giovanni Li Manni et al. · Journal of Chemical Theory and Computation Open access108 authors 22 May 2023 379
4 DFT exchange: sharing perspectives on the workhorse of quantum chemistry and materials science Andrew M. Teale et al. · Physical Chemistry Chemical Physics Open access 2022 287
5 Best Practices for Alchemical Free Energy Calculations [Article v1.0] Antonia S.J.S. Mey, Bryce K. Allen, Hannah E. Bruce Macdonald et al. · Living Journal of Computational Molecular Science Open access 2020 287
All 49 most cited papers, with filters and sorting

Which keywords describe research at Molecular Sciences Software Institute?

By fractional works in all years, weighted toward what it does more of than the world: Molecular Dynamics, Inflammation, Density Functional Theory, Machine Learning, Pathogenesis, Electronic Structure Calculations, Ab Initio Parametrization and Crystal Structures.

▲ more of its work than of the world's◆ about the world's share▼ less than the world's

Size is fractional works in all years in the topics tagged with each word; colour is the word's share of this institution's work against its share of the world's. The 40 words are chosen for being large and distinctive. Each links to the topic it comes from most.

All 40 words, with their numbers
  1. Inflammation6▲ 3.8×17 topics
  2. Molecular Dynamics6▲ 35×4 topics
  3. Epidemiology6▲ 2.1×16 topics
  4. Machine Learning5▲ 3.8×9 topics
  5. Density Functional Theory4▲ 22×3 topics
  6. Pathogenesis4▲ 9.9×7 topics
  7. Electronic Structure Calculations3▲ 24×2 topics
  8. Ab Initio Parametrization3▲ 41×1 topic
  9. Computational Chemistry3▲ 65×3 topics
  10. Crystal Structures3▲ 80×3 topics
  11. Dispersion Correction3▲ 41×1 topic
  12. Quantum Mechanics3▲ 55×3 topics
  13. Data Mining3▲ 10×2 topics
  14. High-Throughput3▲ 167×1 topic
  15. Materials Informatics3▲ 167×1 topic
  16. Inflammatory Bowel Disease2▲ 36×2 topics
  17. Prevention2▲ 8.3×2 topics
  18. Workflow Management2▲ 34×2 topics
  19. Bioinformatics2▲ 25×2 topics
  20. Hydrogen Bonding2▲ 11×3 topics
  21. Reproducibility2▲ 79×1 topic
  22. Scientific Workflows2▲ 79×1 topic
  23. Healthcare-Associated Infections2▲ 20×3 topics
  24. Pharmacokinetics2▲ 8.9×2 topics
  25. Antibiotic Resistance2▲ 5.5×2 topics
  26. Antibiotic-Associated Diarrhea2▲ 83×1 topic
  27. Fecal Microbiota Transplantation2▲ 83×1 topic
  28. Photosynthesis2▲ 21×1 topic
  29. Quantum Coherence2▲ 25×1 topic
  30. Collagenous Colitis1▲ 86×1 topic
  31. Gastric Cancer1▲ 17×1 topic
  32. Helicobacter pylori1▲ 44×1 topic
  33. Microscopic Colitis1▲ 86×1 topic
  34. Lysosomal Calcium Signaling1▲ 184×1 topic
  35. Molecular Docking1▲ 14×1 topic
  36. Two-pore Channels1▲ 184×1 topic
  37. Virtual Screening1▲ 28×1 topic
  38. Inflammatory Diseases1▲ 15×2 topics
  39. Protein1▲ 12×1 topic
  40. Structure1▲ 26×1 topic

Which research topics does Molecular Sciences Software Institute publish most on?

By volume in 2022-now: Advanced Chemical Physics Studies, Machine Learning in Materials Science, Microscopic Colitis and Inflammatory Bowel Disease.

Advanced Chemical Physic…2Advanced Chemical Physics Studies: 2 fractional worksMachine Learning in Materials Science: 2 fractional worksMicroscopic Colitis1Microscopic Colitis: 1 fractional worksInflammatory Bowel Disease1Inflammatory Bowel Disease: 1 fractional worksSpectroscopy and Quantum Chemical Studies: 1 fractional worksGastrointestinal motility and disorders: 1 fractional worksProtein Structure and Dy…1Protein Structure and Dynamics: 1 fractional worksVarious Chemistry Research Topics: 0 fractional worksComputational Drug Discovery Methods: 0 fractional worksHistory and advancements in chemistry: 0 fractional works
Atomic and Molecular Physics, and OpticsMaterials ChemistryEpidemiologyGenetics4 others

Area is fractional works; colour is the subfield each topic belongs to.

  1. 1 Advanced Chemical Physics Studies Atomic and Molecular Physics, and Optics 2 works
  2. 2 Machine Learning in Materials Science Materials Chemistry 2 works
  3. 3 Microscopic Colitis Epidemiology 1 works
  4. 4 Inflammatory Bowel Disease Genetics 1 works
  5. 5 Spectroscopy and Quantum Chemical Studies Atomic and Molecular Physics, and Optics 1 works
  6. 6 Gastrointestinal motility and disorders Gastroenterology 1 works
  7. 7 Protein Structure and Dynamics Molecular Biology 1 works
  8. 8 Various Chemistry Research Topics Physical and Theoretical Chemistry 0 works
  9. 9 Computational Drug Discovery Methods Computational Theory and Mathematics 0 works
  10. 10 History and advancements in chemistry Physical and Theoretical Chemistry 0 works

How open and international is its research?

Against the world's own shares: the tick on each track. Both are shares of its output, so they sit on one scale and can be read against each other as well as against the world.

openly available53.8%not open46.2%

World: 40% of research is openly available.

with international co-authors28.9%domestic only71.1%

World: 18% is written across borders.

How has Molecular Sciences Software Institute's research output changed?

Output in 2022-2025 was 15% higher than in 2018-2021.

still counting200020102020
grewheldshrank

The same series as a ribbon: one cell per year, darker for more. The line above answers how much; this answers when.

Its share of all research

Growing output can still be a shrinking share: all of science grows. This is Molecular Sciences Software Institute as a percentage of every work published that year, 0.000075% in 2024.

still counting0.000050%0.00010%0.00015%Molecular Sciences Software Institute0.000059% in 2025200020102020

Fractional works of Molecular Sciences Software Institute over all fractional works that year. How the balance of science has shifted.

Other research institutions in Blacksburg

All research institutions in Blacksburg

Research measures only: rankings here say nothing about teaching, admissions or student experience. Comparable institutions and collaboration partners have tabs of their own, above.

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