1,445 Works

Conf5 wB97XD/Def2-TZVPP VCD NMR

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/2042 Cite

Conf5 wB97XD/Def2-TZVPP VCD NMR

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/2044 Cite

Imine + peracetic acid, pi attack zwitterion + H2O 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/1673 Cite

Hypervalent helium

Henry Rzepa
Results published via Imperial College London
Hypervalent helium
4 citations
No usage information was reported.
https://doi.org/10.14469/hpc/3587 Cite

Na2He: a stable compound of helium and sodium at high pressure.

Henry Rzepa
Results published via Imperial College London
No citations were reported. No usage information was reported.
https://doi.org/10.14469/hpc/3590 Cite

HCClCH (+) linear WFN

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/3552 Cite

CMe3F(1-) Def2-TZVPPD NBO, Rydberg 0.80038, H BI 1.045 F 0.8859

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/3566 Cite

MeCSCMe 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/3555 Cite

Hypervalent hydrogen?

Henry Rzepa
Results published via Imperial College London
No citations were reported. No usage information was reported.
https://doi.org/10.14469/hpc/3575 Cite

HOYNUE 6-coordinate H

Henry Rzepa
Results published via Imperial College London
Gaussian Calculation
27 citations
No usage information was reported.
https://doi.org/10.14469/hpc/3576 Cite

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

Synthesis and Study of a Single Enantiomer Lemniscular (Figure-of-Eight) Bisazine

Henry Rzepa
Results published via Imperial College London
The design and synthesis of a molecule formed from a contiguous lemniscular, figure-of-eight π-system is reported herein. Two homochiral helicenes are linked via the formation of two azine motifs leading to a molecule capable of efficient aggregation, demonstrated by concentration-dependent chiroptical studies and powder X-ray diffraction experiments which support the formation of a smectic liquid crystal phase. The lemniscate discussed in this report is found to produce second harmonic emission.
3 citations
No usage information was reported.
https://doi.org/10.14469/hpc/3901 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

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