All pull requests

Pull requests

• Prevent Surface_Dissociation_vdW family from breaking double bond

  #748·djlucey opened Oct 6, 2026·

  ·
  1

• Label the b3lyp2023/def2tzvp corrections as B3LYP-D3(BJ)

  #747·calvinp0 opened Sep 29, 2026Member·

  ·

• Atomtype Renaming

  #744·mjohnson541 opened Aug 19, 2026Contributor·

  ·

• INCITE Datasets

  #743·mjohnson541 opened Aug 7, 2026Contributor·

  ·

• Add singlet difluorocarbene to 1+2 cycloaddition

  #742·calvinp0 opened Aug 2, 2026Member·

  ·
  2

• Added ChemDraw templates for PCET families

  #741·ssun30 opened Jun 23, 2026Contributor·

  ·
  1

• Fix discontinuities in NASA polynomials in thermo libraries

  #738·rwest opened Jun 17, 2026Member·34 of 58 tasks·

  ·
  

• Updates to Pt(111) adsorption corrections for vdWBidentates

  #735·kirkbadger18 opened Jun 5, 2026Contributor·

  ·
  1

• Revised Pt(111) coverage dependent thermo library

  #732·seth-porter opened May 23, 2026·

  ·
  20

• try to suppress conda.cli regression test error

  #726·sevyharris opened May 13, 2026Contributor·

  ·
  2

• Fixed CO2RR Ag111 library descriptions

  #724·ssun30 opened May 1, 2026Contributor·

  ·
  5

• Introducing general halocarbon and PFAS-related thermo libraries (tak…

  #720·Nora-Khalil opened Apr 16, 2026·

  ·
  4

• Forbid trioxidanyl [O]OO which creates singlet O2

  #711·sevyharris opened Mar 24, 2026Contributor·

  ·
  7

• Pt111 MLIP-delta Reactions

  #707·mjohnson541 opened Mar 4, 2026Contributor·

  ·

• New PFAS thermal decomposition families

  #702·Nora-Khalil opened Oct 21, 2025·

  ·
  2

• Added thermo library for sulfur.

  #700·EstyRitov opened Sep 10, 2025·

  ·
  2

  

• Removed H2 + O2 + O2 form primaryH2O2

  #692·alongd opened Jun 19, 2025Member·

  ·
  2

• Added kinetics "CH3OH+H=CH3+H2O"

  #686·jeehyuny opened Mar 25, 2025Contributor·

  ·
  3

• Jetfuels thermo library

  #685·MichalKesl opened Feb 26, 2025·

  ·

• A coverage-dependent thermochemistry library, and also some surface reaction libraries

  #672·12Chao opened Dec 10, 2024·

  ·
  5

• Require birad_r_recombination to be between a doublet and triplet

  #662·donerancl opened Aug 15, 2024·

  ·
  9

• Corrected CH2 & CH2* species for reactions in JetSurF2.0

  #650·PoojaNem opened May 21, 2024·

  ·
  1

  5

• Adding Fluoromethane chemistry to RMG kinetic database

  #624·SiddhaSharma opened Jun 15, 2023·

  ·
  9

• Add AEC/BAC for dlpno-ccsd(t)/def2svp//wb97xd/def2svp

  #606·oscarwumit opened Feb 5, 2023Contributor·

  ·
  1

• Lithium

  #605·mjohnson541 opened Jan 10, 2023Contributor·

  ·
  8