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in 2016. The database contains chemistry data for plasma chemistry modelling with pre-assembled and validated chemistry sets, and is updated by
Quantemol and contributing users. A peer-reviewed article detailing the database and service was published in 2017. One of the most challenging aspects in
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The database has a library of sticking coefficients for atomic oxygen, atomic fluorine, fluorocarbons, and silane radicals. For surface mechanisms such as specific etches, the database provides a set of individual reactions with their associated probabilities. For energy-dependent reactions, the
907:
Quantemol-Virtual Tool is an expert software system for the simulation of industrial plasma processing tools. Q-VT builds upon the comprehensively validated Hybrid Plasma
Equipment Model (HPEM) codes developed by renowned plasma physicist Professor Mark Kushner for simulating non-equilibrium low
1058:
QDB users are invited to validate chemistry sets either directly or by validating the results of models which use these chemistry sets as inputs. Validation of the chemistry sets provided in the database will be based on the foundations of
Uncertainty Quantification for calculations of complex
533:
Quantemol-Electron
Collisions is a python-based software enabling calculations of electron-molecule scattering cross sections using a suite of up to date R-matrix codes (UKRMol+) and other methods such as Binary Encounter Bethe (BEB) model, BEf- scaling and dissociative electron attachment
1111:
is a set of protocols and tools for linking the database with plasma modelling software
Quantemol-VT. An API specifies how software components should interact and APIs are used when chemistries can be accessible in the graphical user interface (GUI) of the plasma modelling software.
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The online global model calculates the reactor averaged particle densities and the electron temperature for a given set of process parameters in plasma. The model is solving equations: Particle density balance for heavy species Charge neutrality
Electron energy density balance
1018:
plasma modelling is insufficient chemistry data. The purpose of QDB is to provide a forum for collaborative effort between academia and industrial research to access, compare and improve the understanding of plasma chemistry sets influencing plasma behaviour.
634:
MašĂn, ZdenÄ›k; Benda, Jakub; Gorfinkiel, Jimena D.; Harvey, Alex G.; Tennyson, Jonathan (2020). "UKRmol+: A suite for modelling electronic processes in molecules interacting with electrons, positrons and photons using the R-matrix method".
1731:
Zhang, Da, and Mark J. Kushner. "Investigations of surface reactions during C2F6 plasma etching of SiO2 with equipment and feature scale models." Journal of Vacuum
Science and Technology-Section A-Vacuum Surfaces and Films 19.2 (2001):
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This application helps to gather data which is already in
Quantemol-DB related to feedstock gases of the plasma and assemble a new chemistry set and preferred format for downloading or running a Global Model or Boltzmann Solver.
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For chemistry simulation, the scaling law based on the parameter study is a common methodology for this validation. For higher dimensional simulation, the behaviour of the species and the surface will be used for comparison.
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This methodology is specifically applied to atomic and molecular calculations using the principles established in the publication "Uncertainty
Estimates of Theoretical Atomic and Molecular Data", which was produced for the
264:, which provides full accessibility to the highly sophisticated UK molecular R-matrix codes, used to model electron polyatomic molecule interactions. Since then Quantemol has widened to further types of simulation, with
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Cooper, Bridgette; Tudorovskaya, Maria; Mohr, Sebastian; o'Hare, Aran; Hanicinec, Martin; Dzarasova, Anna; Gorfinkiel, Jimena; Benda, Jakub; MašĂn, ZdenÄ›k; Al-Refaie, Ahmed; Knowles, Peter; Tennyson, Jonathan (2019).
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The main validation method for individual reactions is compared with alternative theoretical calculations/estimations and experimental measurements. For unknown reactions different calculation methods are used:
538:
for molecular target setups. These changes resulted in higher accuracy of calculations and improved usability as molecular geometry optimisation/generation and symmetry identification is performed by Molpro.
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Experimentally, there are problems measuring large cross sections at low angles; this applies to any molecule with a large dipole moment. Being a simulation, this is not a problem for
Quantemol-N.
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and focused on "data that are most important for high-temperature plasma modeling" with the "ultimate goal to develop guidelines for self-validation of computational theory for A+M processes".
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There is experimental bench-marking from open sources (where available) and also directly provided by industrial partners (collaborating on the Powerbase project) and database contributors.
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It is recognised that while the validation of chemistry sets directly may still be uncertain, the validation of data produced by models using this data will often be more easily obtained.
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Referencing is provided for users downloading chemistry sets, to ensure that relevant citations to chemistry set and validating experiments are included and can be used for publications.
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pressure (up to 1 Torr) plasma processes. Q-VT includes an intuitive user interface, data visualisation and analysis capabilities, and convenient job/batch management.
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Calculations are performed for a range of models thereby reflecting the underlying quality of input data (example models used for validation include HPEM, Global_Kin,
682:
Werner, Hans-Joachim; Knowles, Peter J.; Knizia, Gerald; Manby, Frederick R.; SchĂĽtz, Martin (2012). "Molpro: A general-purpose quantum chemistry program package".
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In the same way as Quantemol-N, Quantemol-EC can be used for closed-shell and open-shell molecules, radicals, neutral and positively charged species.
534:
cross-section estimation. It was launched in 2019 and its major differences from Quantemol-N are the use of UKRMol+ instead of UKRMol and utilising
479:
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601:"Quantemol Electron Collisions (QEC): An Enhanced Expert System for Performing Electron Molecule Collision Calculations Using the R-Matrix Method"
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Assessing the Reliability of Complex Models: Mathematical and Statistical Foundations of Verification, Validation, and Uncertainty Quantification
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440:
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Principles of Plasma Discharges and Materials Processing, Michael A. Lieberman, Allan J. Lichtenberg, 1994,(John Wiley & Sons, 2005),
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Complex electromagnetic plasma interactions (current coils, permanent magnets, multi-frequency power supply, plasma circuit interactions)
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electron-molecule scattering calculations. Quantemol-N calculates a variety of observables for electron molecule collisions including:
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Ability to model complex plasma phenomena with additional modules (dust/radiation transport, ion kinetics, external circuits, etc.)
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Examine tilting effects (when used with additional feature scale profile model, specifically compatible with Synopsys software)
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Elastic and Inelastic Cross Sections for Electron-Hg Scattering from Hg Transport Data", Physical Review A 8, 2348-2358 (1973)
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1146:. Calculations can be set up for both pre-assembled and self-generated chemistry sets using the Dynamic Chemistry app.
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Tennyson, Jonathan; Noble, Cliff J. (1984). "RESON—A program for the detection and fitting of Breit-Wigner resonances".
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Calculations can be set up for both pre-assembled and self-generated chemistry sets using the Dynamic Chemistry app.
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38:
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Kim, Yong-Ki (2001). "Scaling of plane-wave Born cross sections for electron-impact excitation of neutral atoms".
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has been successfully simulated, with improvements allowing more atoms in the future, and rapid movement towards
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Quantemol-N: an expert system for performing electron molecule collision calculations using the R-matrix method
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Quantemol-N: an expert system for performing electron molecule collision calculations using the R-matrix method
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of each reaction are included in the validated chemistry set for a similar range of temperature and pressure.
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Easy-to-use drawing tool for chamber design and modification: a tool simulation set-up service can be provided
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Ion flux on wafer level: ion energy/ angular distribution functions, and fluxes of all species along the wafer
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Tennyson, Jonathan; et al. (4 April 2017). "QDB: a new database of plasma chemistries and reactions".
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A study on the key benchmark molecule; water, gave results more accurate than obtainable experimentally (
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Jonathan Tennyson, Daniel B. Brown, James J. Munro, Iryna Rozum, Hemal N. Varambhia and Natalia Vinci
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Tennyson, Jonathan (2010). "Electron–molecule collision calculations using the R-matrix method".
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Quantemol-EC calculates a variety of observables for electron molecule collisions including:
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FRS and Dr. Daniel Brown in 2004. The company initially developed a unique software tool,
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Numerical uncertainties are quantified with thresholds set for validation where possible.
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in the chemistry set for a gas temperature of choice, suitable for discharges with non-
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The solver calculates EEDFs, effective electron temperature, and rate coefficients for
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Quantemol-N (R-matrix method) calculations for electron molecule scattering reactions
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Sets of validated plasma chemistries and cross-sections are provided with the licence
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Munro, James J.; Harrison, Stephen; Fujimoto, Milton M.; Tennyson, Jonathan (2012).
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M. Radmilovic-Radjenovic, H. N. Varambhia, M. Vranic, J. Tennyson, Z. Lj. Petrovic.
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Electron-impact rotational excitation of the carbon monosulphide (CS) molecule
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Electron-impact rotational excitation of the carbon monosulphide (CS) molecule
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The Boltzmann Solver is based on the formalism described in S. D. Rockwood, "
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Experimentally validated simulation system focused on modelling plasma tools
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Electron collision with the HCN and HNC molecules using the R-matrix method
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Advanced reactor scale visualisation of scalar and vector plasma properties
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Electron collision with the HCN and HNC molecules using the R-matrix method
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The models used to produce the data are validated on a case-by-case basis.
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The principles established for the validation of chemistry sets are that:
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Electron impact dissociation (subject to a target molecule's specifics)
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Calculations of Cross Sections Data for Scattering of Electrons on HBr
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Variation of key plasma state variables with process parameter changes
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Calculations of Cross Sections Data for Scattering of Electrons on HBr
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The Quantemol-N software system has been developed to simplify use of
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Global plasma simulations using dynamically generated chemical models
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Multi-run management system for managing large numbers of simulations
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external links, and converting useful links where appropriate into
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Wiley Interdisciplinary Reviews: Computational Molecular Science
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R-matrix calculations of low-energy electron alkane collisions
829:"Binary-encounter-dipole model for electron-impact ionization"
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R-matrix calculations of low-energy electron alkane collisions
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Quantemol-N from plasma etch and lasers to earth's ionosphere
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Quantemol-N from plasma etch and lasers to earth's ionosphere
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The output includes volume average densities of species and
781:"A dissociative electron attachment cross-section estimator"
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formula and the value of the used parameters are provided.
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Ability to easily distribute and manage jobs over a cluster
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Journal of Physics B: Atomic, Molecular and Optical Physics
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List of quantum chemistry and solid-state physics software
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Quantemol-N is capable of tackling a variety of problems;
288:. It provides an interface for non specialists to perform
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Modelling of discharge and wafer level chemistry kinetics
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Hemal N. Varambhia, James J. Munro and Jonathan Tennyson
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Cross-sections for the scattering of electrons with BF
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Cross-sections for the scattering of electrons with BF
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For calculating Binary Encounter Bethe (BEB) model:
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Super-elastic/Quenching/De-excitation cross sections
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in 2013 and launched in 2016 a sustainable database
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90:. Unsourced material may be challenged and removed.
1165:and it was extended to a non-uniform energy grid.
432:Monthly Notices of the Royal Astronomical Society
181:may not follow Knowledge's policies or guidelines
1687:. Washington, DC: The National Academies Press.
311:Dissociative electron attachment cross sections
927:Large wafer size simulation (12 inch and more)
427:Varambhia H. N., Faure A., Graupner K., et al.
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8:
1070:Validation of Individual Chemistry Reactions
970:Example libraries include numerous chambers
53:Learn how and when to remove these messages
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958:Experimentally validated simulation system
576:Electron impact ionisation at all energies
472:International Journal of Mass Spectrometry
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567:Estimate dissociative electron attachment
235:Learn how and when to remove this message
217:Learn how and when to remove this message
150:Learn how and when to remove this message
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1013:processes developed by Quantemol Ltd at
486:Hemal N. Varambhia and Jonathan Tennyson
409:Radmilovic-Radjenovic M., Petrovic Z.L.,
2203:List of protein-ligand docking software
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1109:Application Programming Interface (API)
938:Advanced volume and surface chemistries
561:Arrhenius parameters for reaction rates
827:Kim, Yong-Ki; Rudd, M. Eugene (1994).
342:Neutral and positively charged species
1632:Plasma Sources Science and Technology
785:Journal of Physics: Conference Series
774:For calculating electron attachment:
391:: Conference Series 86, 012001 (2007)
323:Vibrational excitation cross sections
7:
1784:Tool opens door to quantum modelling
1149:Detailed documentation can be found
1098:for unknown heavy particle reactions
579:Rotational excitation cross sections
549:Electronic excitation cross sections
498:Tool opens door to quantum modelling
299:Electronic excitation cross sections
88:adding citations to reliable sources
16:British software development company
1610:Quantum chemistry computer programs
2028:List of molecular graphics systems
1683:National Research Council (2012).
1050:International Atomic Energy Agency
339:Open shell molecules, and radicals
302:Electron impact dissociation rates
14:
964:User-friendly tool-like interface
308:Radial charge density calculation
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34:This article has multiple issues.
947:Non-Maxwellian electron dynamics
935:Plasma tool geometry alterations
921:Model etch/deposition uniformity
573:Momentum transfer cross sections
504:29 March 2005, by Harry Yeates,
320:Momentum transfer cross sections
268:and industrial plasma tools, in
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64:
23:
2262:Molecular Operating Environment
2163:Molecular Operating Environment
747:Computer Physics Communications
637:Computer Physics Communications
75:needs additional citations for
42:or discuss these issues on the
1855:Avalon Cheminformatics Toolkit
985:Experimental results importing
868:For calculating BE-f Scaling:
806:10.1088/1742-6596/388/1/012013
345:Molecules of up to 17 atoms. (
1:
733:10.1016/j.physrep.2010.02.001
767:10.1016/0010-4655(84)90147-4
915:Tool design and development
570:Differential cross sections
454:Publ. Astron. Obs. Belgrade
317:Differential cross sections
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895:10.1103/physreva.64.032713
2863:University College London
1869:Chemistry Development Kit
1015:University College London
667:10.1016/j.cpc.2019.107092
314:Ionisation cross sections
254:University College London
1662:10.1088/1361-6595/aa6669
1174:Maxwellian distributions
853:10.1103/physreva.50.3954
558:Scattering reaction rate
1830:Computational chemistry
1746:Quantemol Official Site
1096:Transition State Theory
435:, 403 (2010), 1409-1412
413:Acta Physica Polonica A
256:initiated by Professor
1183:Current chemistry sets
1022:Approach to validation
911:Applications include:
740:For resonance fits:
584:Applicable simulations
546:Elastic cross sections
492:, 40, 1211-1223 (2007)
336:Closed shell molecules
328:Applicable simulations
296:Elastic cross sections
1125:Dynamic Chemistry app
931:What Q-VT can model:
592:Relevant Publications
396:1742-6596/86/1/012001
373:Relevant Publications
1144:electron temperature
626:10.3390/atoms7040097
564:Resonance parameters
456:No. 84 (2008), 57-60
415:, 117 (2010),745-747
305:Resonance parameters
187:improve this article
84:improve this article
2767:JME Molecule Editor
2016:Molecular modelling
1654:2017PSST...26e5014T
1170:electron collisions
1009:) is a database of
887:2001PhRvA..64c2713K
845:1994PhRvA..50.3954K
797:2012JPhCS.388a2013M
759:1984CoPhC..33..421T
725:2010PhR...491...29T
659:2020CoPhC.24907092M
617:2019Atoms...7...97C
199:footnote references
2702:Skeletal structure
2276:Molecular dynamics
1982:Chemical WorkBench
999:Quantemol database
506:Electronics Weekly
389:Journal of Physics
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2042:Ascalaph Designer
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1936:Chemical kinetics
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1116:Surface Processes
1075:Rate coefficients
954:Benefits of Q-VT
875:Physical Review A
833:Physical Review A
474:, 271, 1-7 (2008)
364:Faure et al. 2004
286:UK R-matrix codes
258:Jonathan Tennyson
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1638:(5): 055014.
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1605:Global Arrays
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250:Quantemol Ltd
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195:inappropriate
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101: –
100:
96:
95:Find sources:
89:
85:
79:
78:
73:This article
71:
67:
62:
61:
56:
54:
47:
46:
41:
40:
35:
30:
21:
20:
2772:MarvinSketch
2652:
2178:UCSF Chimera
2148:MarvinSketch
1864:Blue Obelisk
1727:
1711:
1684:
1678:
1635:
1631:
1625:
1178:
1167:
1160:
1148:
1141:
1137:
1134:Global Model
1128:
1119:
1106:
1094:Quantum and
1079:
1073:
1065:
1061:
1057:
1054:
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1025:
1007:Quantemol-DB
1006:
1002:
998:
996:
993:Quantemol-DB
953:
930:
910:
906:
903:Quantemol-VT
878:
874:
867:
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541:
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529:Quantemol-EC
520:
505:
489:
471:
453:
430:
412:
388:
368:
361:
351:Biomolecules
331:
283:
274:Quantemol-DB
270:Quantemol-VT
252:is based in
249:
248:
246:
231:
213:
204:
189:by removing
176:
146:
137:
127:
120:
113:
106:
94:
82:Please help
77:verification
74:
50:
43:
37:
36:Please help
33:
2749:BIOVIA Draw
2737:Proprietary
2598:GAMESS (US)
2593:GAMESS (UK)
2536:Proprietary
2323:Proprietary
2244:Proprietary
2101:Proprietary
1970:Proprietary
1917:Chemicalize
1904:Proprietary
1103:API feature
1089:Scaling law
280:Quantemol-N
262:Quantemol-N
99:"Quantemol"
2762:ChemWindow
2753:ChemDoodle
2718:JChemPaint
2527:YAMBO code
2481:OpenMolcas
2153:MarvinView
2128:ChemWindow
1889:Open Babel
1645:1704.04088
1617:References
650:1908.03018
643:: 107092.
347:Neopentane
110:newspapers
39:improve it
2839:OpenChrom
2728:XDrawChem
2723:Molsketch
2673:TURBOMOLE
2653:Quantemol
1859:Bioclipse
1670:100431914
1595:TURBOMOLE
1484:Ar/Cu/He
1059:systems.
675:199511040
611:(4): 97.
290:ab initio
191:excessive
45:talk page
2857:Category
2802:EXC code
2757:ChemDraw
2668:TeraChem
2658:Scigress
2628:OpenAtom
2603:Gaussian
2496:PyQuante
2421:CONQUEST
2416:COLUMBUS
2219:AutoDock
2158:MODELLER
2138:Gaussian
2123:ChemDraw
2067:Ghemical
2047:Avogadro
1977:Autochem
1832:software
1732:524-538.
1560:Gaussian
1543:See also
704:94868368
358:Accuracy
140:May 2010
2843:SASHIMI
2813:Mercury
2704:drawing
2663:Spartan
2588:Firefly
2583:CRYSTAL
2508:(PWscf)
2476:Octopus
2456:MADNESS
2441:DP code
2402:(CFOUR)
2351:Desmond
2331:Abalone
2298:GROMACS
2229:FlexAID
2173:Spartan
2143:Maestro
2108:Abalone
2087:QuteMol
2077:Molekel
2062:Gabedit
2002:Khimera
1992:COSILAB
1987:CHEMKIN
1956:Cantera
1650:Bibcode
1035:ChemKin
883:Bibcode
861:9911367
841:Bibcode
815:6265873
793:Bibcode
755:Bibcode
721:Bibcode
655:Bibcode
613:Bibcode
266:plasmas
185:Please
177:use of
124:scholar
2834:Molden
2785:Others
2683:WIEN2k
2648:Q-Chem
2623:ONETEP
2618:MOLPRO
2613:MOLCAS
2608:Jaguar
2578:CRUNCH
2568:CASTEP
2563:CASINO
2558:CADPAC
2522:VB2000
2517:SIESTA
2486:PARSEC
2471:NWChem
2451:FreeON
2431:Dalton
2411:BigDFT
2406:AIMAll
2395:ABINIT
2356:GROMOS
2341:CHARMM
2313:PLUMED
2308:OpenMM
2303:LAMMPS
2257:LeDock
2168:SAMSON
2092:RasMol
2057:Biskit
1997:DelPhi
1912:Canvas
1879:JOELib
1719:
1699:
1668:
1590:Q-Chem
1575:NWChem
1565:MOLCAS
1555:GAMESS
1418:HBr/CF
1358:Ar/BCl
1286:Ar/Cu
1011:plasma
859:
813:
702:
673:
126:
119:
112:
105:
97:
2797:Eulim
2792:Aqion
2638:PLATO
2553:DMol3
2548:AMPAC
2501:PySCF
2461:MOPAC
2446:FLEUR
2436:DIRAC
2336:AMBER
2252:Glide
2234:rDock
2133:EzMol
2082:PyMOL
1894:RDKit
1884:OELib
1666:S2CID
1640:arXiv
1600:Grace
1499:Ar/NF
1305:/Ar/O
1295:Ar/NH
1220:Ar/NF
811:S2CID
700:S2CID
671:S2CID
645:arXiv
605:Atoms
394:doi:
131:JSTOR
117:books
2809:GSim
2806:GenX
2688:XMVB
2678:VASP
2633:ORCA
2573:CPMD
2466:MPQC
2426:CP2K
2400:ACES
2361:NAMD
2346:CPMD
2293:CP2K
2072:Jmol
2052:BALL
2019:and
1951:APBS
1874:ECCE
1717:ISBN
1697:ISBN
1585:Psi3
1570:MPQC
1550:CP2K
1470:Ar/O
1422:/CHF
1336:He/O
1333:/Ar
1268:Ar/O
1252:Ar/H
1151:here
1107:The
997:The
857:PMID
103:news
2823:ICM
2643:PQS
2543:ADF
2512:RMG
2491:PSI
2183:VMD
1961:KPP
1689:doi
1658:doi
1580:PQS
1525:/CF
1460:/CF
1448:/NH
1430:/Cl
1402:/CF
1382:/NH
1362:/Cl
1319:SiH
1301:SiH
1262:/NH
1258:SiH
1241:Ar
1232:He
1005:or
1003:QDB
891:doi
849:doi
801:doi
789:388
763:doi
729:doi
717:491
692:doi
663:doi
641:249
621:doi
366:).
193:or
86:by
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1664:.
1656:.
1648:.
1636:26
1634:.
1533:/H
1529:/N
1521:SF
1509:/O
1505:SF
1491:/H
1474:/C
1464:/O
1456:SF
1426:/H
1412:/N
1408:CH
1398:/O
1394:/H
1378:CH
1352:/H
1329:/O
1325:Cl
1313:SF
1289:CF
1278:/H
1274:CF
1224:/O
1214:/H
1210:CH
1204:/O
1200:CF
1194:/H
1176:.
1153:.
1037:).
889:.
879:64
877:.
855:.
847:.
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831:.
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799:.
787:.
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761:.
751:33
749:.
727:.
715:.
698:.
686:.
669:.
661:.
653:.
639:.
619:.
607:.
603:.
48:.
1822:e
1815:t
1808:v
1768:3
1705:.
1691::
1672:.
1660::
1652::
1642::
1535:2
1531:2
1527:4
1523:6
1517:2
1515:H
1511:2
1507:6
1501:3
1493:2
1489:2
1487:O
1480:8
1478:F
1476:4
1472:2
1466:2
1462:4
1458:6
1450:3
1446:2
1444:H
1442:2
1440:C
1436:2
1434:O
1432:2
1428:2
1424:3
1420:4
1414:2
1410:4
1404:4
1400:2
1396:2
1392:2
1390:N
1384:3
1380:4
1374:8
1372:F
1370:4
1368:C
1364:2
1360:3
1354:2
1350:2
1348:H
1346:2
1344:C
1338:2
1331:2
1327:2
1321:4
1315:6
1307:2
1303:4
1297:3
1291:4
1280:2
1276:4
1270:2
1264:3
1260:4
1254:2
1246:2
1244:N
1237:2
1235:O
1226:2
1222:3
1216:2
1212:4
1206:2
1202:4
1196:2
1192:2
1190:N
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897:.
893::
885::
863:.
851::
843::
817:.
803::
795::
769:.
765::
757::
735:.
731::
723::
706:.
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688:2
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629:.
623::
615::
609:7
443:3
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