14,764 Works

Explicit solution of an inverse first-passage time problem for Lévy processes and counterparty credit risk

MHA Davis & MR Pistorius
09.02.15 KB. Ok to add working paper to spiral, authors hold copyright

O_Tosyl_TS_3 (opt ts freq)

Bethan Coulson
Gaussian Calculation

11B. KENBUB monomer, no B-N bond

Henry Rzepa
Gaussian Calculation

Compd3_Me4NHC_1_2_300K_C6D6

Henry Rzepa
MestreNova and Bruker NMR Datasets

Cubane_SO2py_2 (opt ts freq)

Bethan Coulson
Gaussian Calculation

CN. CASSCF(13,12)

Henry Rzepa
Gaussian Calculation

Dyotropic protonated O, ion pair 5-ring product, Def2-TZVPPD

Henry Rzepa
Gaussian Calculation

Use-cases for PIDs in Molecular sciences - Exploiting the DataCite schema.

Henry Rzepa

IRC_Cubane_1 (IRC)

Bethan Coulson
Gaussian Calculation

sulfonylated_cat_EN1_charged_conf2.3 B3LYP/6-311++g(d,p) dispersion toluene freq

Henry Rzepa
Gaussian Calculation

3, TPSSH/Def2-TZVPP/SCRF=thf, quintet state at singlet state ground state geometry

Henry Rzepa
Gaussian 16 Calculation

11B. JUNGUU original

Henry Rzepa
Gaussian Calculation

OC: 4a def2-tzvpp, NO2 conformer -910.860816 n-heptyl optrot -334.99 deg M062X -300.99

Henry Rzepa
Gaussian Calculation

UWOHUK

Henry Rzepa
Gaussian Calculation

Reactant + 4H2O, -1312.363223 (+26.0) 10.14469/hpc/3204

Henry Rzepa
Gaussian Calculation

XIV(D) - M062X as per Table S5

Charles ROMAIN
Gaussian Calculation

OC: 4a def2-tzvpp, aldehyde, conformer -910.860299 n-hepty nstates=150 wB97XD acetonitrile

Henry Rzepa
Gaussian Calculation

Fluoridation, reactant using O Def2-TZVPPD -1566.962164, no symmetry => -1566.964823

Henry Rzepa
Gaussian Calculation

ClMe3 Wiberg

Henry Rzepa
Gaussian Calculation

Characterisation data for compound 4g

Dan Mihai Mercea
Characterisation data for compound 4g

OC: 4a def2-tzvpp, aldehyde, conformer -910.860299 n-hepty nstates=150

Henry Rzepa
Gaussian Calculation

Multinucleur NMR data

Greg Coates
Mnova files

IMe3 Wiberg

Henry Rzepa
Gaussian Calculation

BrMe3 Wiberg

Henry Rzepa
Gaussian Calculation

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