1,445 Works

Conf5 wB97XD/Def2-TZVPP VCD NMR

Henry Rzepa
Gaussian Calculation

Conf5 wB97XD/Def2-TZVPP VCD NMR

Henry Rzepa
Gaussian Calculation

Imine + peracetic acid, pi attack zwitterion + H2O IRC

Henry Rzepa
Gaussian Calculation

Hypervalent helium

Henry Rzepa
Hypervalent helium

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

Henry Rzepa

HCClCH (+) linear WFN

Henry Rzepa
Gaussian Calculation

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

Henry Rzepa
Gaussian Calculation

MeCSCMe NBO

Henry Rzepa
Gaussian Calculation

Hypervalent hydrogen?

Henry Rzepa

HOYNUE 6-coordinate H

Henry Rzepa
Gaussian Calculation

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

Henry Rzepa

B2PLYPD3 TS for azide elimination

Henry Rzepa
Gaussian Calculation

Methane test

Luis Casarrubios
Gaussian Calculation

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

Henry Rzepa
Gaussian Calculation

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

Henry Rzepa
Gaussian Calculation

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

Henry Rzepa
Gaussian Calculation

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
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...

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

Henry Rzepa
Gaussian Calculation

Ammoniaborane, wB97Xd/aug-pcSSeg-1 thf

Henry Rzepa
Gaussian Calculation

XII(D) - M062X as per Table S5

Charles ROMAIN
Gaussian Calculation

XIV(L) - M062X as per Table S5

Charles ROMAIN
Gaussian Calculation

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

Henry Rzepa
Gaussian Calculation

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

Henry Rzepa
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.

11B. 18 in thf B3LYP+GD3BJ

Henry Rzepa
Gaussian Calculation

isopropoxybis(3,4,5-trifluorophenyl)borane

Henry Rzepa
Gaussian Calculation

Registration Year

  • 2018
    1,445

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  • Text
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Affiliations

  • Imperial College London
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  • University of Manchester
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  • Yale University
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    1
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    1
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  • Guy's and St Thomas' NHS Foundation Trust
    1