Identification of the G(3900) Structure as the P-Wave DD[over ¯]^{*}/D[over ¯]D^{*} Resonance.

The BESIII Collaboration recently performed a precise measurement of the e^{+}e^{-}→DD[over ¯] Born cross sections, and confirmed the G(3900) structure reported by BABAR and Belle with high significance. We identify the G(3900) as the first P-wave DD[over ¯]^{*}/D[over ¯]D^{*} molecular resonance. The experimental and theoretical identification of the P-wave dimeson state holds paramount importance in enhancing our comprehension of the nonperturbative QCD and few-body physics.

The role of nitro group on the excited-state relaxation mechanism of P-Z base pair.

DNAs' photostability is significant to the normal function of organisms. P-Z is a hydrogen bonded artificial DNA base pair, where P and Z represent 2-amino-imidazo[1,2-a]-1,3,5-triazin-4(8H)one and 6-amino-5nitro-2(1H)-pyridone, respectively. The excited-state relaxation mechanism of P-Z pair is investigated using static TDDFT calculations combined with the non-adiabatic dynamic simulations at TDDFT level.

Tetrel Bond between 6-OTX₃-Fulvene and NH₃: Substituents and Aromaticity.

Carbon bonding is a weak interaction, particularly when a neutral molecule acts as an electron donor. Thus, there is an interesting question of how to enhance carbon bonding. In this paper, we found that the ⁻OCH₃ group at the exocyclic carbon of fulvene can form a moderate carbon bond with NH₃ with an interaction energy of about -10 kJ/mol.

Carbon Excess CN: A Potential Candidate as Li-Ion Battery Material.

Xu et al.'s recent experimental work ( Adv. Mater.

Nonlinear optical properties of aluminum nitride nanotubes doped by excess electron: a first principle study.

Aluminum nitride nanotubes (AlNNTs) doped by the excess electron, e@AlNNT and M@N-AlNNT (M = Li, Na, K), have been designed and their geometrical, electronic, and nonlinear optical (NLO) properties have been explored theoretically. The results showed that the excess electron narrows the energy gap between HOMO and LUMO values (E) of the doped systems in the range of 3.42-5.

Penta-graphene: A Promising Anode Material as the Li/Na-Ion Battery with Both Extremely High Theoretical Capacity and Fast Charge/Discharge Rate.

Recently, a new two-dimensional (2D) carbon allotrope named penta-graphene was theoretically proposed ( Zhang , S. ; et al. Proc.

Atomic Insight into the Origin of Various Operation Voltages of Cation-Based Resistance Switches.

Low operation voltage (V), which means low power consumption and good stability, is one of the most important factors in designing the resistance switches with high performance. However, the atomic details for the various V values of such devices are still lacking, which hinders their further improvement. In the present study, by taking Ag/TaO/Pt (V = 0.

Theoretical study of the cooperative effects between the triel bond and the pnicogen bond in BF3···NCXH2···Y (X = P, As, Sb; Y = H2O, NH3) complexes.

The interplay between the triel bond and the pnicogen bond in BF3···NCXH2···Y (X = P, As, Sb; Y = H2O, NH3) complexes was studied theoretically. Both bonds exhibited cooperative effects, with shorter binding distances, larger interaction energies, and greater electron densities found for the ternary complexes than for the corresponding binary ones. The cooperative effects between the triel bond and the pnicogen bond were probed by analyzing molecular electrostatic potentials, charge transfer, and orbital interactions.

Protic vs Aprotic Solvent Effect on Proton Transfer in 3-Hydroxyisoquinoline: A Theoretical Study.

In this work, the structures, energetics, and tautomerizations in 3-hydroxyisoquinoline (3HIQ) in both the ground state and the excited state have been theoretically investigated by the MP2, TDDFT, and CASPT2 methods, respectively. The solvent effect including the implicit solvent and explicit solvent on the structures, energetics, and tautomeizations are revealed. We found that the explicit solvent plays a more important role in the structures, energetics, and tautomerizations in 3HIQ than implicit solvent in both the ground state and the excited state.

Effects of heat stress on serum insulin, adipokines, AMP-activated protein kinase, and heat shock signal molecules in dairy cows.

Heat stress affects feed intake, milk production, and endocrine status in dairy cows. The temperature-humidity index (THI) is employed as an index to evaluate the degree of heat stress in dairy cows. However, it is difficult to ascertain whether THI is the most appropriate measurement of heat stress in dairy cows.

Monolayer Ti₂CO₂: A Promising Candidate for NH₃ Sensor or Capturer with High Sensitivity and Selectivity.

Ti2C is one of the thinnest layers in MXene family with high potential for applications. In the present study, the adsorption of NH3, H2, CH4, CO, CO2, N2, NO2, and O2 on monolayer Ti2CO2 was investigated by using first-principles simulations to exploit its potential applications as gas sensor or capturer. Among all the gas molecules, only NH3 could be chemisorbed on Ti2CO2 with apparent charge transfer of 0.

Tetrel-hydride interaction between XH₃F (X = C, Si, Ge, Sn) and HM (M = Li, Na, BeH, MgH).

A tetrel-hydride interaction was predicted and characterized in the complexes of XH3F···HM (X = C, Si, Ge, Sn; M = Li, Na, BeH, MgH) at the MP2/aug-cc-pVTZ level, where XH3F and HM are treated as the Lewis acid and base, respectively. This new interaction was analyzed in terms of geometrical parameters, interaction energies, and spectroscopic characteristics of the complexes. The strength of the interaction is essentially related to the nature of X and M groups, with both the larger atomic number of X and the increased reactivity of M giving rise to a stronger tetrel-hydride interaction.

Lymphovascular space invasion and tumor differentiation are predictors for postoperative recurrence in patients with pathological stage I nonsmall cell lung cancer.

Background: We investigated factors predicting postoperative recurrence in patients with pathological Stage I nonsmall cell lung cancer (NSCLC).

Methods: All patients with clinical Stage I NSCLC who underwent surgical resection at Tri-Service General Hospital in Taiwan between January 2002 and June 2006 were reviewed retrospectively. All study patients underwent standard staging workups.

Risk factors of postoperative recurrences in patients with clinical stage I NSCLC.

Background: Despite advances in radiation therapy, chemotherapy, and newly developed molecular targeting therapies, long-term survival after resection for patients with NSCLC remains less than 50%. We investigated factors predicting postoperative locoregional recurrences and distant metastases in patients with clinical stage I non-small-cell lung cancer (NSCLC) after surgical resection.

Methods: All patients with clinical stage I NSCLC, who underwent surgical resection between January 2002 and June 2006, were reviewed retrospectively.

Enhancement of iodine-hydride interaction by substitution and cooperative effects in NCX-NCI-HMY complexes.

The NCX-NCI-HMY (X=H, Cl, Br, I, Li; M=Be, Mg; Y=H, Li, Na) trimers are investigated to find ways to enhance the iodine-hydride interaction. The interaction energy in the NCI-HMH dimer is -2.87 and -5.

Structures, properties and nature of DMSO-XY (XY=ClF and BrF) complexes: redshift and blueshift of S=O stretch.

The DMSO-XY (XY=ClF and BrF) complexes have been investigated with quantum chemical calculations. In general, two minima complexes were found, one with an O···X halogen bond and the other one with a S···X halogen bond. The former is more stable than the latter.

Substitution, cooperative, and solvent effects on π pnicogen bonds in the FH(2)P and FH(2)As complexes.

Ab initio calculations have been carried out to study the substitution effect on the π pnicogen bond in ZH(2)P-C(2)HM (Z = H, H(3)C, NC, F; M = H, CH(3), Li) dimer, cooperative effect of the π pnicogen bond and hydrogen bond in XH-FH(2)Y-C(2)H(4) (X = HO, NC, F; Y = P and As) trimer, and solvent effect on the π pnicogen bond in FH(2)P-C(2)H(2), FH(2)P-C(2)H(4), FH(2)As-C(2)H(2), and FH(2)As-C(2)H(4) dimers. The interaction energy of π pnicogen bond increases in magnitude from -1.51 kcal mol(-1) in H(3)P-C(2)H(2) dimer to -7.

Pnicogen-hydride interaction between FH2X (X = P and As) and HM (M = ZnH, BeH, MgH, Li, and Na).

A pnicogen-hydride interaction has been predicted and characterized in FH(2)P-HM and FH(2)As-HM (M = ZnH, BeH, MgH, Li, and Na) complexes at the MP2/aug-cc-pVTZ level. For the complexes analyzed here, P(As) and HM are treated as a Lewis acid and a Lewis base, respectively. This interaction is moderate or strong since, for the strongest interaction of the FH(2)As-HNa complex, the interaction energy amounts to -24.

Concerted interaction between pnicogen and halogen bonds in XCl-FH2P-NH3 (X=F, OH, CN, NC, and FCC).

We analyze the interplay between pnicogen-bonding and halogen-bonding interactions in the XCl-FH(2)P-NH(3) (X=F, OH, CN, NC, and FCC) complex at the MP2/aug-cc-pVTZ level. Synergetic effects are observed when pnicogen and halogen bonds coexist in the same complex. These effects are studied in terms of geometric and energetic features of the complexes.

Prediction and characterization of a chalcogen-hydride interaction with metal hybrids as an electron donor in F2CS-HM and F2CSe-HM (M = Li, Na, BeH, MgH, MgCH3) complexes.

A novel type of σ-hole bonding has been predicted and characterized in F(2)CS-HM and F(2)CSe-HM (M = Li, Na, BeH, MgH) complexes at the MP2/aug-cc-pVTZ level. This interaction, termed a chalcogen-hydride interaction, was analyzed in terms of geometric, energetic and spectroscopic features of the complexes. It exhibits similar properties to hydrogen bonding and halogen bonding.

The structure, properties, and nature of HArF-HOX (X = F, Cl, Br) complex: an ab initio study and an unusual short hydrogen bond.

The structure and properties (geometric, energetic, electronic, spectroscopic, and thermodynamic properties) of HArF-HOX (X = F, Cl, Br) complex have been investigated at the MP2/aug-cc-pVTZ level. Three types of complexes are formed through a hydrogen bond or a halogen bond. The HArF-HOX complex is the most stable, followed by the FArH-OHX complex, and the HArF-XOH complex is the most unstable.

Some measures for making halogen bonds stronger than hydrogen bonds in H2CS-HOX (X = F, Cl, and Br) complexes.

The properties and applications of halogen bonds are dependent greatly on their strength. In this paper, we suggested some measures for enhancing the strength of the halogen bond relative to the hydrogen bond in the H(2)CS-HOX (X = F, Cl, and Br) system by means of quantum chemical calculations. It has been shown that with comparison to H(2)CO, the S electron donor in H(2)CS results in a smaller difference in strength for the Cl halogen bond and the corresponding hydrogen bond, and the Br halogen bond is even stronger than the hydrogen bond.

Push-pull electron effects of the complexant in a Li atom doped molecule with electride character: a new strategy to enhance the first hyperpolarizability.

Differing from the reported strategy of push or pull electron effects of the complexant, a new strategy of the combination effects of both push and pull electrons of the complexant to enhance the first hyperpolarizability is performed with two Li atom doped complexants with a pair of difluorophenyl subunit rings. Large variance of the static first hyperpolarizabilities (beta(0)) are exhibited at the MP2/6-311++G(d,p) level. The order of the beta(0) values is 2.

[Theoretical study of geometrical structures and properties of several replaced mercapto molecules].

The geometrical structures of several Raman probe molecules were optimized using density functional theory (DFT) of the hybrid density functional B3LYP method and 6-311+ + G** basis set. Their energy gap, nucleus independent chemical shift (NICS), polarizability and vibration spectrum were studied. The theoretical results showed that: 4-MPY, MBA and PATP had planar structures, the angle of BDT between S-H and benzene ring plane was 20.

A new unconventional halogen bond C-X...H-M between HCCX (X = Cl and Br) and HMH (M = Be and Mg): an ab initio study.

In this article, a new type of halogen-bonded complex YCCX...