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Subfield · Chemistry

Physical and Theoretical Chemistry research

Physical and Theoretical Chemistry is a subfield of Chemistry. Science Explorer counts 226k research works in it since 1950. 10.0% of them reached the world's top 10% most cited for their field and year.

In short: academic field.

Research works
226k
fractional, since 1950
In the world top 10%
23k
per year above
Top-10% rate
10.0%
share of its works in the world top 10%
Topics
8
Growth, 2018-21 → 2022-25
-7%
the tick is no change
Largest producer
United States
25% of the 10 largest, 2022-now
Physical and Theoretical Chemistry

What is Physical and Theoretical Chemistry research about, and what is growing?

By the world's output in 2021-25, its most used keywords are Hydrogen Bonding, Molecular Crystals, Noncovalent Interactions, Excited-State Proton Transfer, Intramolecular Charge Transfer, Chemistry Education. Gaining share since 2011-15: Chemistry Education, Laboratory Techniques. Losing share: Chemical Reactions, Tunneling Control.

▲ gaining share of this field◆ holding its share▼ losing share

Size is the world's fractional works in 2021-25 in the topics tagged with each word; colour compares the word's share of this field with 2011-15. Each links to the topic it comes from most.

All 18 words, with their numbers
  1. Hydrogen Bonding9,577◆ 0.94×2 topics
  2. Molecular Crystals5,340◆ 1.00×1 topic
  3. Noncovalent Interactions5,340◆ 1.00×1 topic
  4. Excited-State Proton Transfer4,236◆ 0.87×1 topic
  5. Intramolecular Charge Transfer4,236◆ 0.87×1 topic
  6. Chemistry Education3,168▲ 1.26×1 topic
  7. Laboratory Techniques3,168▲ 1.26×1 topic
  8. Partially Ordered Sets2,698◆ 1.11×1 topic
  9. Periodic Table2,698◆ 1.11×1 topic
  10. Electrostatics2,267◆ 0.90×1 topic
  11. Polyelectrolytes2,267◆ 0.90×1 topic
  12. Isothermal Titration Calorimetry2,240◆ 1.14×1 topic
  13. Thermodynamics2,240◆ 1.14×1 topic
  14. Computational Chemistry1,995◆ 0.87×2 topics
  15. Density-Functional Theory1,177◆ 0.89×1 topic
  16. Molecular Simulation1,177◆ 0.89×1 topic
  17. Chemical Reactions818▼ 0.84×1 topic
  18. Tunneling Control818▼ 0.84×1 topic

Which countries lead Physical and Theoretical Chemistry research?

On research quality in 2022-now, the United States, China and Germany rank highest in Physical and Theoretical Chemistry. By volume, the United States and China publish the most (3.5k and 2.9k works in 2022-now).

By research quality, 2022-now

  1. 1 United States #1 all time 1.12× citation excellence · 1.59× journals · 100% breadth 11.3% top 10% · 3k works
  2. 2 China #3 all time 1.18× citation excellence · 1.26× journals · 100% breadth 14.0% top 10% · 2.4k works
  3. 3 Germany #2 all time 1.17× citation excellence · 1.67× journals · 100% breadth 10.4% top 10% · 1k works
  4. 4 United Kingdom #4 all time 1.44× citation excellence · 1.65× journals · 100% breadth 13.4% top 10% · 616 works
  5. 5 France #6 all time 1.03× citation excellence · 1.16× journals · 100% breadth 9.0% top 10% · 662 works
  6. 6 Spain #8 all time 1.25× citation excellence · 1.14× journals · 100% breadth 11.2% top 10% · 390 works
  7. 7 Italy #10 all time 1.36× citation excellence · 0.96× journals · 100% breadth 11.7% top 10% · 446 works
  8. 8 Canada #7 all time 1.03× citation excellence · 1.32× journals · 100% breadth 11.4% top 10% · 294 works
  9. 9 Japan #11 all time 0.67× citation excellence · 1.13× journals · 100% breadth 7.1% top 10% · 762 works
  10. 10 Australia #13 all time 1.22× citation excellence · 1.14× journals · 100% breadth 15.0% top 10% · 200 works

The track on each row is that row's top-10% rate. The ranking itself is the quality score, which compares the rate with what each place's own topics predict, adds its share of papers in the Nature Index journals, and counts output and breadth too.

Of 16 countries ranked in Physical and Theoretical Chemistry. Ranked on the quality score for 2022-now; the bracket is the all-time rank.

All countries ranked in Physical and Theoretical Chemistry

By volume, 2022-now

  1. 1 United States 3.5k works
  2. 2 China 2.9k works
  3. 3 India 1.8k works
  4. 4 Germany 1.2k works
  5. 5 Russia 1.1k works
  6. 6 Japan 918 works
  7. 7 France 758 works
  8. 8 United Kingdom 742 works
  9. 9 Italy 532 works
  10. 10 Spain 455 works

How concentrated that is

The same countries as shares of everything the list above accounts for. A node where two countries do two thirds of the work and one spread evenly across twelve read alike as a ranking and not at all alike here.

United States: 25.5%China: 20.8%India: 12.7%Germany: 8.8%6 others listed: 32.3%25%largest
United States3,535 · 25.5%China2,879 · 20.8%India1,759 · 12.7%Germany1,215 · 8.8%6 others listed4,480 · 32.3%

Shares of the rows listed above, not of the whole node.

Which institutions lead Physical and Theoretical Chemistry research?

Chinese Academy of Sciences (China) ranks first in Physical and Theoretical Chemistry on research quality in 2022-now, followed by Centre National de la Recherche Scientifique and Max Planck Society.

By research quality, 2022-now

  1. 1 Chinese Academy of Sciences China · Beijing · #11 all time 15.3% top 10% · 159 works
  2. 2 Centre National de la Recherche Scientifique France · Paris · #2 all time 8.7% top 10% · 312 works
  3. 3 Max Planck Society Germany · Munich · #1 all time 14.8% top 10% · 65 works
  4. 4 Helmholtz Association of German Research Centres Germany · Berlin · #20 all time 8.1% top 10% · 73 works
  5. 5 Polish Academy of Sciences Poland · Warsaw 13.1% top 10% · 66 works
  6. 6 Russian Academy of Sciences Russia · Moscow 4.9% top 10% · 431 works
  7. 7 Lomonosov Moscow State University Russia · Moscow 4.3% top 10% · 61 works

The track on each row is that row's top-10% rate. The ranking itself is the quality score, which compares the rate with what each place's own topics predict, adds its share of papers in the Nature Index journals, and counts output and breadth too.

Of 7 institutions above the floor of 40 fractional works in Physical and Theoretical Chemistry.

Top 100 Physical and Theoretical Chemistry institutions

By volume, 2022-now

  1. 1 Russian Academy of SciencesRussia 477 works
  2. 2 Centre National de la Recherche ScientifiqueFrance 353 works
  3. 3 Chinese Academy of SciencesChina 191 works
  4. 4 Helmholtz Association of German Research CentresGermany 90 works
  5. 5 Polish Academy of SciencesPoland 79 works
  6. 6 Max Planck SocietyGermany 79 works
  7. 7 Lomonosov Moscow State UniversityRussia 70 works
  8. 8 National Academy of Sciences of UkraineUkraine 60 works
  9. 9 Universidad Nacional Autónoma de MéxicoMexico 57 works
  10. 10 The University of TokyoJapan 54 works

Who are the leading researchers in Physical and Theoretical Chemistry?

Counting only their work in Physical and Theoretical Chemistry, Donald G. Truhlar, Gautam Radhakrishna Desiraju and Antonio Frontera have the most papers in the world top 10% for their subfield and year beyond the 10% expected.

  1. 1 Donald G. Truhlar United States · #7,732 worldwide overall 55.8 of 123 papers here in the top 10%
  2. 2 Gautam Radhakrishna Desiraju India · #37,412 worldwide overall 55.4 of 130 papers here in the top 10%
  3. 3 Antonio Frontera Spain · #319,569 worldwide overall 64.8 of 246 papers here in the top 10%
  4. 4 Pavel Hobza Czechia · #49,805 worldwide overall 41.3 of 100 papers here in the top 10%
  5. 5 Michael R. Wasielewski United States · #16,414 worldwide overall 42.7 of 120 papers here in the top 10%
  6. 6 Tomislav Friščić Canada · #30,764 worldwide overall 38.4 of 93 papers here in the top 10%
  7. 7 Stefan Grimme Germany · #16,828 worldwide overall 36.9 of 79 papers here in the top 10%
  8. 8 John Anthony Pople United States · #2,847 worldwide overall 34.2 of 63 papers here in the top 10%
  9. 9 Kendall N. Houk United States · #19,632 worldwide overall 37.5 of 120 papers here in the top 10%
  10. 10 Vincenzo Barone Italy · #134,375 worldwide overall 39.0 of 132 papers here in the top 10%

Ranked on their work in Physical and Theoretical Chemistry alone: how many more of their papers here reached the world top 10% for their subfield and year than the 10% expected, among 584,458 ranked researchers with a paper here. Each paper counts once, so many strong papers outrank one famous one, and a long record of ordinary papers does not climb. Identities come from OpenAlex author disambiguation, which occasionally merges or splits people.

Top 100 Physical and Theoretical Chemistry researchers

What are the most cited papers in Physical and Theoretical Chemistry?

The most cited paper in Physical and Theoretical Chemistry is "Projector augmented-wave method" (Peter E. Blöchl, 1994), with 93,392 citations. Next come "Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set" (76,620) and "A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu" (59,482).

Most cited papers
#PaperReleasedCitations
1 Projector augmented-wave method Peter E. Blöchl · Physical review. B, Condensed matter 15 Dec 1994 93,392
2 Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set Georg Kresse, Jürgen Furthmüller · Computational Materials Science Jul 1996 76,620
3 A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu Stefan Grimme, Jens Antony, Stephan Ehrlich et al. · The Journal of Chemical Physics 16 Apr 2010 59,482
4 Multiwfn: A multifunctional wavefunction analyzer Tian Lu, Feiwu Chen · Journal of Computational Chemistry 8 Dec 2011 45,639
5 Crystal structure refinement with SHELXL George M. Sheldrick · Acta Crystallographica Section C Structural Chemistry Open access 30 Dec 2014 43,688
All 99 most cited papers, with filters and sorting

Where is Physical and Theoretical Chemistry research done?

The largest centres of Physical and Theoretical Chemistry research in 2022-now are Beijing (China), Moscow (Russia), Paris (France) and Tokyo (Japan). Among places with at least 20 works in it, it is an unusually large share of all research in Ivanovo and Palma.

Largest cities, 2022-now

  1. 1 BeijingChina 475 works
  2. 2 MoscowRussia 402 works
  3. 3 ParisFrance 270 works
  4. 4 TokyoJapan 256 works
  5. 5 ShanghaiChina 208 works
  6. 6 NanjingChina 171 works
  7. 7 LondonUnited Kingdom 149 works
  8. 8 ChennaiIndia 135 works
  9. 9 WarsawPoland 127 works
  10. 10 TianjinChina 118 works

Where it is the local speciality

  1. IvanovoRU · 47.7 works27×
  2. PalmaES · 37.5 works9.8×
← less than its size predicts1×more →

Location quotient: how much more of its research is in Physical and Theoretical Chemistry than the world average.

See Physical and Theoretical Chemistry on the map

Physical and Theoretical Chemistry research by country

The best places for Physical and Theoretical Chemistry research inside each country, with that country's researchers and world standing.

Where is the best place to study Physical and Theoretical Chemistry?

Among universities, judged by research, ETH Zurich, Northwestern University and Stanford University score highest, combining standing in the field's ranking, citation excellence, specialisation, size, growth and international reach. Research strength is one signal when choosing where to study; it does not measure teaching.

0%10%20%mean 18.23%fractional works in this field (log) →share of work in the world top 10% →ETH ZurichNorthwestern Univers…University of Cambri…Stanford University
above the meannear itbelow it

One dot per university in the first ten of the table below, at the default weights. The upper left is the interesting corner: small places doing unusually strong work.

Standingthis field's institution ranking, three quarters all time and a quarter 2022-now
50%
Citation excellenceshare of its work in the world top 10%, 2022-now and all time averaged
20%
Specialisationhow much of its work is in this field, counted up to 10× the world share
5%
Sizeits output in this field, on a log scale
15%
Growthoutput growth, counted from -20% to +20%
5%
Internationalshare of its work with a co-author abroad
5%
Each slider sets a weight; the share it gets of the score is beside it.
#UniversityScoreRank in field (all time)Top 10%SpecialisationWorksGrowth
1ETH ZurichSwitzerland 74.5- (#5)18.5%3.6×43 -6.0%
2Northwestern UniversityUnited States 72.4- (#3)17.3%1.9×27 -33.0%
3Stanford UniversityUnited States 68.8- (#6)15.5%1.5×38 +1.0%
4University of CambridgeUnited Kingdom 68.7- (#7)17.1%2.2×44 -33.6%
5Harvard UniversityUnited States 68.1- (#4)14.1%0.5×24 -12.2%
6University of OxfordUnited Kingdom 67.3- (#12)19.5%2.1×50 +14.3%
7Massachusetts Institute of TechnologyUnited States 65.3- (#8)21.5%2.6×31 -33.9%
8Princeton UniversityUnited States 63.0- (#9)21.8%3.7×28 -28.9%
9University of California, BerkeleyUnited States 62.6- (#10)17.3%1.9×30 -5.5%
10Technical University of MunichGermany 58.1- (#24)19.7%2.2×34 +22.0%

Universities only. The score blends standing (50%), citation excellence (20%), size (15%), specialisation (5%), growth (5%), international reach (5%), 2022-now; growth compares 2018-21 with 2022-25 and counts up to +20%, since a jump from a small base is mostly noise. Standing is the score in this field's institution ranking, three quarters over all time and a quarter 2022-now; excellence averages the two windows too. Four years alone undercount fields such as AI, where many conference and arXiv papers from 2022 on carry no affiliation in the data.

Every institution in Physical and Theoretical Chemistry, country by country

Is Physical and Theoretical Chemistry research growing?

Output in 2022-2025 was 7% lower than in 2018-2021, peaking in 2008. The fastest-growing topics are Chemical Reactions and Mechanisms and Various Chemistry Research Topics.

still counting19801990200020102020
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 Physical and Theoretical Chemistry as a percentage of every work published that year, 0.075% in 2024.

still counting0.50%1.0%Physical and Theoretical Chemistry0.079% in 202519801990200020102020

Fractional works of Physical and Theoretical Chemistry over all fractional works that year. How the balance of science has shifted.

How much of it reaches the world top 10%

Year by year.

still counting5%10%15%Physical and Theoretical Chemistry10.2% in 2025200020102020

Of each year's works in it, the share that reached the world's 10% most cited for their field and year. A field is the world for its own topics, so there is no other line to hold it against.

Which topics inside it are moving

Growth and decline on one axis around a shared zero. Two lists side by side hide the thing that matters: whether the growth dwarfs the decline, or the other way round.

  1. Chemical Reactions and Mechanisms+6%
  2. Various Chemistry Research Topics+2%
  3. Advanced Physical and Chemical Molecular Interactions-7%
  4. Crystallography and molecular interactions-9%
  5. Photochemistry and Electron Transfer Studies-11%
  6. Electrostatics and Colloid Interactions-13%
← shrinkingno changegrowing →

Growth in output from 2018-21 to 2022-25. Every topic is a page of its own.

What does Physical and Theoretical Chemistry include?

Photochemistry and Elect…53kPhotochemistry and Electron Transfer Studies: 53k fractional worksCrystallography and molecular interactions: 37k fractional worksVarious Chemistry Research Topics: 31k fractional worksHistory and advancements…27kHistory and advancements in chemistry: 27k fractional worksElectrostatics and Collo…24kElectrostatics and Colloid Interactions: 24k fractional worksthermodynamics and calorimetric analyses: 22k fractional worksAdvanced Physical and Chemical Molecular Interactions: 18k fractional worksChemical Reactions and Mechanisms: 14k fractional works

Area is fractional works in that topic. Every name below is a page of its own.

Share who leads Physical and Theoretical Chemistry

Who leads Physical and Theoretical Chemistry, on Science Explorer

A card with the countries and institutions that lead Physical and Theoretical Chemistry, for a post or a slide.

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1200 × 630 PNG, sized for social posts, drawn from the latest snapshot.

The leading institutions' badges6Each links to that institution's page and updates with every snapshot

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