1,313 Works

Web Enhanced Table.a Calculated properties for molecular compounds of Helium

Henry Rzepa
Results published via Imperial College London
No citations were reported. No usage information was reported.
https://doi.org/10.14469/hpc/3593 Cite

B2PLYPD3 TS for azide elimination

Henry Rzepa
Results published via Imperial College London
Gaussian Calculation
No citations were reported. No usage information was reported.
https://doi.org/10.14469/hpc/3582 Cite

Methane test

Luis Casarrubios
Results published via Imperial College London
Gaussian Calculation
No citations were reported. No usage information was reported.
https://doi.org/10.14469/hpc/2682 Cite

peracid epoxidation of trans-dicyanoethene, Def2-TZVPPD/DCM/M062X TS -567.172581 Activation free energy 39.7

Henry Rzepa
Results published via Imperial College London
Gaussian Calculation
No citations were reported. No usage information was reported.
https://doi.org/10.14469/hpc/3608 Cite

Marco, 5c (0,2,21,24 ppm obs) 22.8 calc

Henry Rzepa
Results published via Imperial College London
Gaussian Calculation
No citations were reported. No usage information was reported.
https://doi.org/10.14469/hpc/3646 Cite

peracid epoxidation of cyanoethene, Def2-TZVPPD/DCM/M062X, PT preceding C-O formation, IRC

Henry Rzepa
Results published via Imperial College London
Gaussian Calculation
No citations were reported. No usage information was reported.
https://doi.org/10.14469/hpc/3626 Cite

Data from: Modeling the growth and decline of pathogen effective population size provides insight into epidemic dynamics and drivers of antimicrobial resistance

Erik M. Volz & Xavier Didelot
Dataset published via Dryad
Non-parametric population genetic modeling provides a simple and flexible approach for studying demographic history and epidemic dynamics using pathogen sequence data. Existing Bayesian approaches are premised on stochastic processes with stationary increments which may provide an unrealistic prior for epidemic histories which feature extended period of exponential growth or decline. We show that non-parametric models defined in terms of the growth rate of the effective population size can provide a more realistic prior for epidemic...
1 citation
74 views
21 downloads
https://doi.org/10.5061/dryad.9qh7t9t Cite

hydroxybis(3,4,5-trifluorophenyl)borane, aug-pcSseg-1 42.8

Henry Rzepa
Results published via Imperial College London
Gaussian Calculation
No citations were reported. No usage information was reported.
https://doi.org/10.14469/hpc/3778 Cite

Ammoniaborane, wB97Xd/aug-pcSSeg-1 thf

Henry Rzepa
Results published via Imperial College London
Gaussian Calculation
No citations were reported. No usage information was reported.
https://doi.org/10.14469/hpc/3896 Cite

XII(D) - M062X as per Table S5

Charles ROMAIN
Results published via Imperial College London
Gaussian Calculation
No citations were reported. No usage information was reported.
https://doi.org/10.14469/hpc/3832 Cite

XIV(L) - M062X as per Table S5

Charles ROMAIN
Results published via Imperial College London
Gaussian Calculation
No citations were reported. No usage information was reported.
https://doi.org/10.14469/hpc/3840 Cite

tris(2,2,2-trifluoroethyl) borate, gauche,gauche,gauche, C3

Henry Rzepa
Results published via Imperial College London
Gaussian Calculation
No citations were reported. No usage information was reported.
https://doi.org/10.14469/hpc/3748 Cite

11B. 18 in thf B3LYP+GD3BJ

Henry Rzepa
Results published via Imperial College London
Gaussian Calculation
No citations were reported. No usage information was reported.
https://doi.org/10.14469/hpc/3666 Cite

isopropoxybis(3,4,5-trifluorophenyl)borane

Henry Rzepa
Results published via Imperial College London
Gaussian Calculation
No citations were reported. No usage information was reported.
https://doi.org/10.14469/hpc/3691 Cite

GS for atropisomerisation in dichloro polysiphenol, C-C bond, G = -1760.354991

Henry Rzepa
Results published via Imperial College London
Gaussian Calculation
No citations were reported. No usage information was reported.
https://doi.org/10.14469/hpc/3884 Cite

LiBH4. 3thf, aug-pcSseg-2 thf IOP(3/32=2)

Henry Rzepa
Results published via Imperial College London
Gaussian Calculation
No citations were reported. No usage information was reported.
https://doi.org/10.14469/hpc/3881 Cite

Marco, 3a, (2, 22 ppm obs) 21.0 calc

Henry Rzepa
Results published via Imperial College London
Gaussian Calculation
No citations were reported. No usage information was reported.
https://doi.org/10.14469/hpc/3648 Cite

Methyl 1-adamantanecarboxylate

Daniel O'Reilly
Results published via Imperial College London
MestreNova and Bruker data for 13C NMR
No citations were reported. No usage information was reported.
https://doi.org/10.14469/hpc/3653 Cite

HDA-2+4 mechanism, TS2, trans + HCl, p=NO2 IRC

Henry Rzepa
Results published via Imperial College London
Gaussian Calculation
No citations were reported. No usage information was reported.
https://doi.org/10.14469/hpc/4002 Cite

FHF (-) NBO

Henry Rzepa
Results published via Imperial College London
Gaussian Calculation
No citations were reported. No usage information was reported.
https://doi.org/10.14469/hpc/3562 Cite

LiBH4. 3thf wB97XD/aug-pcSseg-1 in thf

Henry Rzepa
Results published via Imperial College London
Gaussian Calculation
No citations were reported. No usage information was reported.
https://doi.org/10.14469/hpc/3825 Cite

Peracid epoxidation of nitroethene, Def2-TZVPPD/DCM/M062X, Product -587.333275

Henry Rzepa
Results published via Imperial College London
Gaussian Calculation
No citations were reported. No usage information was reported.
https://doi.org/10.14469/hpc/3636 Cite

11B. 2-phenyl-1,3,2-dioxaborolane-4,5-dione in thf B3LYP + GD3BJ

Henry Rzepa
Results published via Imperial College London
Gaussian Calculation
No citations were reported. No usage information was reported.
https://doi.org/10.14469/hpc/3683 Cite

(S)-4-methyl-8-(4-methyl-2-phenyl-3,6-dihydro-2H-1,2-oxazin-6-yl)dihydro-4λ4,8λ4-[1,3,2]oxazaborolo[2,3-b][1,3,2]oxazaborole-2,6(3H,5H)-dione in acetone, wB97XD/aug-pcSseg-1

Henry Rzepa
Results published via Imperial College London
Gaussian Calculation
No citations were reported. No usage information was reported.
https://doi.org/10.14469/hpc/3848 Cite

2,2-diphenyl-1,3,2λ4-oxazaborolidine, b3lyp+GD3BJ/aug-cc-pvdz/SCRF=chloroform

Henry Rzepa
Results published via Imperial College London
Gaussian Calculation
No citations were reported. No usage information was reported.
https://doi.org/10.14469/hpc/3698 Cite

Registration Year

  • 2018
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