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{{Infobox software |genre = [[Computational Chemistry]] ...

{{about|the software|other uses|conquest (disambiguation)}} ...be run at different levels of precision ranging from [[ab initio (quantum chemistry)|ab initio]] tight binding up to full DFT with [[plane wave]] accuracy. It ...

{{Infobox software ...a [[hydrochemistry]] software tool. It bridges the gap between scientific software (such like '''PhreeqC'''<ref name="Parkhurst">Parkhurst, D.L. and C.A.J. Ap ...

{{short description|Molecular dynamics modelling software}} {{Infobox software ...

...son studies in Clinical Chemistry, Part II | journal = Journal of Clinical Chemistry and Clinical Biochemistry | year= 1984 | volume = 22 | issue=6 | pages=431– ...88.26.11.783.pdf?sequence=1 | pages=783–90 | journal = Journal of Clinical Chemistry and Clinical Biochemistry |volume=26| issue = 11 | doi=10.1515/cclm.1988.26 ...

{{Short description|Theory in physical chemistry}} '''Judd–Ofelt theory''' is a theory in [[physical chemistry]] describing the intensity of [[Atomic electron transition|electron transit ...

...or [[density functional theory]] calculations to be performed with greater computational efficiency.<ref>{{cite journal |first=P.E. |last=Blöchl|year=1994 |title=Pr == Software implementing the projector augmented-wave method == ...

{{Infobox software |name = Spinach software ...

...le-in-cell]] predecessor by simultaneously treating the solid particles as computational particles and as a continuum. In the MP-PIC approach, the particle propert ...er2001" /> Currently, the MP-PIC method is used in [[#Software|commercial software]] for the simulation of particle-fluid systems and also available in MFiX s ...

'''Local elevation''' is a technique used in [[computational chemistry]] or [[computational physics|physics]], mainly in the field of molecular simulation (including [ ...space in molecular dynamics simulations and is available in the [[GROMOS]] software for molecular dynamics simulation (since GROMOS96). The method was, togethe ...

...bioeng-073009-100903 |pmid=22432575 |issn=1947-5438}}</ref> is a [[quantum chemistry]] based equilibrium thermodynamics method with the purpose of predicting [[ Though the use of quantum chemistry reduces the need for adjustable parameters, some fitting to experimental da ...

{{Short description|Molecular dynamics simulation software}} {{Infobox software ...

...ectronic and Vibrational Excitations | journal = Annual Review of Physical Chemistry | volume =51 | pages = 691–729 | date = 2000 | doi = 10.1146/annurev.physch ...e NISE<ref>{{Cite journal | last1 = Jansen | first1 = T. L. C. | title = Computational spectroscopy of complex systems | journal = Journal of Chemical Physics | v ...

{{Short description|Software for visualizing chemical structures}} ...idation of unknowns in computational [[metabolomics]], a current area of [[computational biology]]. ...

...artition ratio and species weight | journal = Environmental Toxicology and Chemistry | volume = 20 | issue = 7 | pages = 1399–420 | date = July 2001 | doi = 10. ...r system due to [[Association (chemistry)|association]] or [[Dissociation (chemistry)|dissociation]], each species is assigned its own ''K''_ow value. ...

...g in biomolecular simulations | journal = Wiley Interdisciplinary Reviews: Computational Molecular Science | volume = 4 | issue = 3 | pages = 225–248 | date = May 2 ...istate Kinetic and Markov-State Models | journal = The Journal of Physical Chemistry B | volume = 119 | issue = 29 | pages = 9029–37 | date = July 2015 | pmid = ...

{{Short description|Classes of computational models}} '''Microscale models''' form a broad class of [[computational model]]s that simulate fine-scale details, in contrast with '''macroscale m ...

...\bf N </math> tends to be in more common use to indicate 'number'. In the chemistry domain, the symbol used for the stoichiometry matrix is highly variable tho ...C. |last4=Slepchenko |first4=Boris M. |last5=Loew |first5=Leslie M. |title=Computational Methods in Cell Biology |chapter=Spatial Modeling of Cell Signaling Network ...

...<ref name=":5" /><ref name=":6" /> and the resonance weights of [[Radical (chemistry)|radical]] [[isomer]]s.<ref name=":7" /> ...ttp://worldcat.org/oclc/840819522|title=From Physical Chemistry to Quantum Chemistry: How Chemists Dealt with Mathematics|date=2012|publisher=HYLE Publications, ...

..., the theoretical basis of the technique, approximations used, and several software packages that implement this technique. Some of the advantages and limitati ...integral to the field of electron microscopy and crystallography. Several software packages exist to simulate electron micrographs. ...