Recent progress in "on-the-fly" trajectory simulations of molecular reactions, using different electronic structure methods is discussed, with analysis of the insights that such calculations can ...provide and of the strengths and limitations of the algorithms available. New developments in the use of both
ab initio
and semi-empirical electronic structure algorithms are described. The emphasis is on: (i) calculations of electronic properties along the reactive trajectories and the unique insights this can contribute to the processes; (ii) electronic structure methods recently introduced to this topic to improve accuracy, extend applicability or enhance computational efficiency. The methods are presented with examples, including new results, of reactions of both isolated molecules and of molecules in media, mostly clusters. Possible future directions for this fast growing field are suggested.
Recent progress in "on-the-fly" trajectory simulations of molecular reactions, using different electronic structure methods is discussed, with analysis of the insights that such calculations can provide and of the strengths and limitations of the algorithms available.
Stordalen Mire is a peatland in the discontinuous permafrost zone in arctic Sweden that exhibits a habitat gradient from permafrost palsa, to Sphagnum bog underlain by permafrost, to ...Eriophorum‐dominated fully thawed fen. We used three independent approaches to evaluate the annual, multi‐decadal, and millennial apparent carbon accumulation rates (aCAR) across this gradient: seven years of direct semi‐continuous measurement of CO2 and CH4 exchange, and 21 core profiles for 210Pb and 14C peat dating. Year‐round chamber measurements indicated net carbon balance of −13 ± 8, −49 ± 15, and −91 ± 43 g C m−2 y−1 for the years 2012–2018 in palsa, bog, and fen, respectively. Methane emission offset 2%, 7%, and 17% of the CO2 uptake rate across this gradient. Recent aCAR indicates higher C accumulation rates in surface peats in the palsa and bog compared to current CO2 fluxes, but these assessments are more similar in the fen. aCAR increased from low millennial‐scale levels (17–29 g C m−2 y−1) to moderate aCAR of the past century (72–81 g C m−2 y−1) to higher recent aCAR of 90–147 g C m−2 y−1. Recent permafrost collapse, greater inundation and vegetation response has made the landscape a stronger CO2 sink, but this CO2 sink is increasingly offset by rising CH4 emissions, dominated by modern carbon as determined by 14C. The higher CH4 emissions result in higher net CO2‐equivalent emissions, indicating that radiative forcing of this mire and similar permafrost ecosystems will exert a warming influence on future climate.
Key Points
Stordalen Mire, a permafrost peatland, has become a stronger carbon sink due to shifts in vegetation and inundation accompanying thaw
This stronger carbon sink is offset by an increase in methane emission, resulting in higher net CO2‐equivalent emissions
Analysis of respiration products indicates that methane emission from the fen and bog are dominated by modern carbon
The dark photon A^{'} and the dark Higgs boson h^{'} are hypothetical constituents featured in a number of recently proposed dark sector models. Assuming prompt decays of both dark particles, we ...search for their production in the so-called Higgstrahlung channel e^{+}e^{-}→A^{'}h^{'}, with h^{'}→A^{'}A^{'}. We investigate ten exclusive final states with A^{'}→e^{+}e^{-}, μ^{+}μ^{-}, or π^{+}π^{-} in the mass ranges 0.1 GeV/c^{2} <m_{A^{'}}<3.5 GeV/c^{2} and 0.2 GeV/c^{2} <m_{h^{'}}<10.5 GeV/c^{2}. We also investigate three inclusive final states 2(e^{+}e^{-})X, 2(μ^{+}μ^{-})X, and (e^{+}e^{-})(μ^{+}μ^{-})X, where X denotes a dark photon candidate detected via missing mass, in the mass ranges 1.1 GeV/c^{2} <m_{A^{'}}<3.5 GeV/c^{2} and 2.2 GeV/c^{2} <m_{h^{'}}<10.5 GeV/c^{2}. Using the entire 977 fb^{-1} data set collected by Belle, we observe no significant signal. We obtain individual and combined 90% credibility level upper limits on the branching fraction times the Born cross section, B×σ_{Born}, on the Born cross section σ_{Born}, and on the dark photon coupling to the dark Higgs boson times the kinetic mixing between the standard model photon and the dark photon, α_{D}×ε^{2}. These limits improve upon and cover wider mass ranges than previous experiments. The limits from the final states 3(π^{+}π^{-}) and 2(e^{+}e^{-})X are the first placed by any experiment. For α_{D} equal to 1/137, m_{h^{'}}< 8 GeV/c^{2}, and m_{A^{'}}<1 GeV/c^{2}, we exclude values of the mixing parameter ε above ∼8×10^{-4}.
Objective We sought to evaluate inadequate gestational weight gain and fetal growth among overweight and obese women. Study Design We conducted an analysis of prospective singleton term pregnancies ...in which 1053 overweight and obese women gained >5 kg (14.4 ± 6.2 kg) or 188 who either lost or gained ≤5 kg (1.1 ± 4.4 kg). Birthweight, fat mass, and lean mass were assessed using anthropometry. Small for gestational age (SGA) was defined as ≤10th percentile of a standard US population. Univariable and multivariable analysis evaluated the association between weight change and neonatal morphometry. Results There was no significant difference in age, race, smoking, parity, or gestational age between groups. Weight loss or gain ≤5 kg was associated with SGA, 18/188 (9.6%) vs 51/1053 (4.9%); (adjusted odds ratio, 2.6; 95% confidence interval, 1.4–4.7; P = .003). Neonates of women who lost or gained ≤5 kg had lower birthweight (3258 ± 443 vs 3467 ± 492 g, P < .0001), fat mass (403 ± 175 vs 471 ± 193 g, P < .0001), and lean mass (2855 ± 321 vs 2995 ± 347 g, P < .0001), and smaller length, percent fat mass, and head circumference. Adjusting for diabetic status, prepregnancy body mass index, smoking, parity, study site, gestational age, and sex, neonates of women who gained ≤5 kg had significantly lower birthweight, lean body mass, fat mass, percent fat mass, head circumference, and length. There were no significant differences in neonatal outcomes between those who lost weight and those who gained ≤5 kg. Conclusion In overweight and obese women weight loss or gain ≤5 kg is associated with increased risk of SGA and decreased neonatal fat mass, lean mass, and head circumference.
Increasing diversity in monoculture production through inclusion of cover crops (CC) and reducing chemical fertilizer inputs by application of animal manures could increase multiple ecosystem ...services and agroecosystem function. This study was designed to quantify selected ecosystem services from legume, grass, and biculture CC and poultry litter (PL) in strip‐tilled corn (Zea mays L.). Treatments included hairy vetch (Vicia villosa Roth), cereal rye (Secale cereale L.), vetch‐rye biculture, and winter fallow (WF) all with and without fall‐applied PL. Prior to CC termination and corn planting, aboveground dry matter, N content, and C/N ratios of CC and weed biomass were measured; soil inorganic N (ΣNO3− and NH4+) was analyzed every 2 wk following CC termination. Biculture transgressively over‐yielded in 2014 but not in 2015, accumulated levels of biomass N similar to vetch treatment (Vetch), suppressed weeds as effectively as rye treatment (Rye), and maintained soil inorganic N levels similar to Vetch by the second year of study. Overall, CC yield increased 20 to 30% with fall applied PL. Vetch C/N ratio decreased 14% with PL in 2015, while Rye C/N ratio was unaffected. Average weed C/N ratios were 24.5 with Rye and 16.2 with vetch + poultry litter treatment (VetchPL). Cover crop systems with Vetch showed the greatest soil inorganic N, while Rye inorganic N levels were similar to WF. Winter annual weeds were suppressed at least 92% by CC, and most effectively when Rye was present. Ultimately, optimization of cropping systems including CCs and PL will require consideration of interspecific interactions and variable responses among species.
Core Ideas
Cover crop yield increased 20 to 30% with fall applied poultry litter.
Biculture cover crop optimized yield, nitrogen content, weed suppression, and soil nitrogen.
Carbon/nitrogen ratios of vetch and weeds were affected by poultry litter and cover crop treatments.
Apparent poultry litter nitrogen recovery was greatest when a legume was present.
Soil inorganic nitrogen increased with vetch and poultry litter.
Molecular dynamics simulations using directly ab initio potentials are carried out for the ionically bonded clusters (Cl
)(H
O
)
and (F
)(H
O
)
to explore their transitions to the hydrogen-bonded ...(HCl)(H
O)
and (HF)(H
O)
structures during the first picosecond of simulation. Both the ionic and the H-bonded structures that are formed are highly symmetric. It is found that proton transfers are concerted in all trajectories for (Cl
)(H
O
)
. For (F
)(H
O
)
, the fully concerted mechanism is dominant but partially concerted transfers of two or three protons at the same time also occur. The concerted mechanism also holds for the reverse process of ionization of neutral acid molecules. It is suggested that the high symmetry of the ionic and the H-bonded structures plays a role in the preference for concerted transfers. Possible implications of the results for proton transfers in other systems are discussed.
We present a measurement of angular observables and a test of lepton flavor universality in the B→K^{*}ℓ^{+}ℓ^{-} decay, where ℓ is either e or μ. The analysis is performed on a data sample ...corresponding to an integrated luminosity of 711 fb^{-1} containing 772×10^{6} BBover ¯ pairs, collected at the ϒ(4S) resonance with the Belle detector at the asymmetric-energy e^{+}e^{-} collider KEKB. The result is consistent with standard model (SM) expectations, where the largest discrepancy from a SM prediction is observed in the muon modes with a local significance of 2.6σ.
We present a measurement of R_{K^{*}}, the branching fraction ratio B(B→K^{*}μ^{+}μ^{-})/B(B→K^{*}e^{+}e^{-}), for both charged and neutral B mesons. The ratio for the charged case R_{K^{*+}} is the ...first measurement ever performed. In addition, we report absolute branching fractions for the individual modes in bins of the squared dilepton invariant mass q^{2}. The analysis is based on a data sample of 711 fb^{-1}, containing 772×10^{6} BBover ¯ events, recorded at the ϒ(4S) resonance with the Belle detector at the KEKB asymmetric-energy e^{+}e^{-} collider. The obtained results are consistent with standard model expectations.
The experimental results on the ratios of branching fractions R(D)=B(Bover ¯→Dτ^{-}νover ¯_{τ})/B(Bover ¯→Dℓ^{-}νover ¯_{ℓ}) and R(D^{*})=B(Bover ¯→D^{*}τ^{-}νover ¯_{τ})/B(Bover ¯→D^{*}ℓ^{-}νover ...¯_{ℓ}), where ℓ denotes an electron or a muon, show a long-standing discrepancy with the standard model predictions, and might hint at a violation of lepton flavor universality. We report a new simultaneous measurement of R(D) and R(D^{*}), based on a data sample containing 772×10^{6} BBover ¯ events recorded at the ϒ(4S) resonance with the Belle detector at the KEKB e^{+}e^{-} collider. In this analysis the tag-side B meson is reconstructed in a semileptonic decay mode and the signal-side τ is reconstructed in a purely leptonic decay. The measured values are R(D)=0.307±0.037±0.016 and R(D^{*})=0.283±0.018±0.014, where the first uncertainties are statistical and the second are systematic. These results are in agreement with the standard model predictions within 0.2, 1.1, and 0.8 standard deviations for R(D), R(D^{*}), and their combination, respectively. This work constitutes the most precise measurements of R(D) and R(D^{*}) performed to date as well as the first result for R(D) based on a semileptonic tagging method.
A
bstract
We present measurements of the branching fractions for the decays
B
→
Kμ
+
μ
−
and
B
→
Ke
+
e
−
, and their ratio (
R
K
), using a data sample of 711 fb
−
1
that contains 772 × 10
6
B
B
¯
...events. The data were collected at the ϒ(4
S
) resonance with the Belle detector at the KEKB asymmetric-energy
e
+
e
−
collider. The ratio
R
K
is measured in five bins of dilepton invariant-mass-squared (
q
2
):
q
2
∈ (0
.
1
,
4
.
0)
,
(4
.
00
,
8
.
12)
,
(1
.
0
,
6
.
0), (10
.
2
,
12
.
8) and (
>
14
.
18) GeV
2
/c
4
, along with the whole
q
2
region. The
R
K
value for
q
2
∈ (1
.
0
,
6
.
0) GeV
2
/c
4
is
1.03
−
0.24
+
0.28
± 0
.
01. The first and second uncertainties listed are statistical and systematic, respectively. All results for
R
K
are consistent with Standard Model predictions. We also measure
CP
-averaged isospin asymmetries in the same
q
2
bins. The results are consistent with a null asymmetry, with the largest difference of 2.6 standard deviations occurring for the
q
2
∈ (1
.
0
,
6
.
0) GeV
2
/c
4
bin in the mode with muon final states. The measured differential branching fractions,
d
ℬ
/dq
2
, are consistent with theoretical predictions for charged
B
decays, while the corresponding values are below the expectations for neutral
B
decays. We have also searched for lepton-flavor-violating
B
→
Kμ
±
e
∓
decays and set 90% confidence-level upper limits on the branching fraction in the range of 10
−
8
for
B
+
→
K
+
μ
±
e
∓
, and
B
0
→
K
0
μ
±
e
∓
modes.
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