Determination and prediction of the net energy content of wheat bran for pregnant sow.

Two experiments were conducted to determine net energy (NE) values of wheat bran ingredients and develop a prediction equation for NE of wheat bran. In each experiment, 12 multiparous pregnant sows were allocated to two 3 × 6 Youden squares with three consecutive periods and six diets in each square. The study consisted of six diets, including a corn-soybean meal basal diet and five diets formulated with 29.2% wheat bran. Each period lasted for 10 d, with 5 d allocated for adaptation and followed by 5 d for heat production measurement. Sows were provided feed at 604 kJ/kg BW0.75·d-1. On day 10, sows underwent fasting to measure fasting heat production. Results indicated that the inclusion of wheat bran in the diets significantly reduced digestibility of energy and nutrients in (p < 0.05). The average net energy (NE) content of wheat bran was determined to be 8.8 MJ/kg DM. A regress equation NE = 7.968 + 0.28 × CP + 0.607 × EE - 0.782 × ash - 0.05 × hemicellulose (R2 = 0.98, p < 0.01) was found to accurately predit the NE value when feeding pregnant sows with wheat bran-based diets. In conclusion, the net energy content of wheat bran fed to pregnant sows ranged from 7.24 to 10.67 MJ/kg DM and can be effectively estimated using proximate analysis methods.

Conductance Evolution of Photoisomeric Single-Molecule Junctions under Ultraviolet Irradiation and Mechanical Stretching.

A comprehensive understanding of carrier transport in photoisomeric molecular junctions is crucial for the rational design and delicate fabrication of single-molecule functional devices. It has been widely recognized that the conductance of azobenzene (a class of photoisomeric molecules) based molecular junctions is mainly determined by photoinduced conformational changes. In this study, it is demonstrated that the most probable conductance of amine-anchored azobenzene-based molecular junctions increases continuously upon UV irradiation. In contrast, the conductance of pyridyl-anchored molecular junctions with an identical azobenzene core exhibits a contrasting trend, highlighting the pivotal role that anchoring groups play, potentially overriding (even reversing) the effects of photoinduced conformational changes. It is further demonstrated that the molecule with cis-conformation cannot be fully mechanically stretched into the trans-conformation, clarifying that it is a great challenge to realize a reversible molecular switch by purely mechanical operation. Additionally, it is revealed that the coupling strength of pyridyl-anchored molecules is dramatically weakened when the UV irradiation time is prolonged, whereas it is not observed for amine-anchored molecules. The mechanisms for these observations are elucidated with the assistance of density functional theory calculations and UV-Vis spectra combined with flicker noise measurements which confirm the photoinduced conformational changes, providing insight into understanding the charge transport in photoisomeric molecular junctions and offering a routine for logical designing synchro opto-mechanical molecular switches.

Excellent ratiometric two-photon fluorescent probes for hydrogen sulfide detection based on the fluorescence resonance energy transfer mechanism.

Fluorescence resonance energy transfer (FRET) is an important mechanism to design ratiometric fluorescent probes that are able to detect analytes quantitatively according to the ratio of two well-resolved emission signals. Two-photon (TP) fluorescent probes can realize the detection in living cells and tissues with deeper penetration depth, higher resolution, and lower photodamage in contrast to one-photon fluorescent probes. However, to date, fabricating TP-FRET ratiometric fluorescent probes possessing large two-photon absorption (TPA), high fluorescence quantum yield and perfect FRET efficiency is still challenging. Consequently, to develop excellent TP-FRET ratiometric probes and explore the relationship between their molecular structures and TP fluorescence properties, in this paper, we designed a series of H2S-detecting TP fluorescent probes employing the FRET mechanism based on an experimental probe BCD. Thereafter, we comprehensively evaluated the TP sensing performance of these probes by means of time-dependent density functional theory and quadratic response theory. Furthermore, we determined energy transfer efficiency and fluorescence quantum yield. Significantly, through regulating benzene-fused positions, we successfully improved fluorescence quantum yield and TPA cross-section simultaneously. Large spectral overlap between energy donor emission and acceptor absorption was achieved and near perfect energy transfer efficiency was acquired for all the studied probes. We revealed that these probes exhibit two well-resolved TPA bands, which are contributed by FRET donors and acceptors, respectively. Especially, both the wavelengths and the cross-sections of the two TPA bands agree well with those of energy donors and acceptors, which is the unique TPA spectral profile of FRET probes and has never been previously reported. Moreover, we proposed an excellent TP-FRET probe BCD3 and its product molecule BCD3-H2S, which exhibit large Stokes (141 nm and 88 nm) and emission shifts (5931 cm-1), as well as greatly increased TP action cross-sections (24-fold and 60-fold) in the near-infrared region with respect to BCD and BCD-H2S. Our detailed study can give an insight into the efficient design of novel TP-FRET fluorescent probes.

Validation of Novel Reference Genes in Different Rice Plant Tissues through Mining RNA-Seq Datasets.

Reverse transcription quantitative real-time PCR (RT-qPCR) is arguably the most prevalent and accurate quantitative gene expression analysis. However, selection of reliable reference genes for RT-qPCR in rice (Oryza sativa) is still limited, especially for a specific tissue type or growth condition. In this study, we took the advantage of our RNA-seq datasets encompassing data from five rice varieties with diverse treatment conditions, identified 12 novel candidate reference genes, and conducted rigorous evaluations of their suitability across typical rice tissues. Comprehensive analysis of the leaves, shoots, and roots of two rice seedlings subjected to salt (30 mmol/L NaCl) and drought (air-dry) stresses have revealed that OsMED7, OsACT1, and OsOS-9 were the robust reference genes for leaf samples, while OsACT1, OsZOS3-23, and OsGDCP were recommended for shoots and OsMED7, OsOS-9, and OsGDCP were the most reliable reference genes for roots. Comparison results produced by different sets of reference genes revealed that all these newly recommended reference genes displayed less variation than previous commonly used references genes under the experiment conditions. Thus, selecting appropriate reference genes from RNA-seq datasets leads to identification of reference genes suitable for respective rice tissues under drought and salt stress. The findings offer valuable insights for refining the screening of candidate reference genes under diverse conditions through the RNA-seq database. This refinement serves to improve the accuracy of gene expression in rice under similar conditions.

Wheat bran inclusion level impacts its net energy by shaping gut microbiota and regulating heat production in gestating sows.

An accurate estimation of net energy (NE) of wheat bran is essential for precision feeding of sows. However, the effects of inclusion level on NE of wheat bran have not been reported. Inclusion level was hypothesized to impact NE of wheat bran by regulating gut microbiota and partitioning of heat production. Therefore, twelve multiparous sows (Yorkshire × Landrace; 2 to 4 parity) were assigned to a replicated 3 × 6 Youden square with 3 successive periods and 6 diets in each square. The experiment included a corn-soybean meal diet (WB0) and five diets including 9.8% (WB10), 19.5% (WB20), 29.2% (WB30), 39.0% (WB40) and 48.7% wheat bran (WB50), respectively. Each period included 6 d of adaptation to diets followed by 6 d for heat production measurement using open-circuit respiration chambers. Compared with other groups, WB30, WB40, and WB50 enriched different fiber-degrading bacteria genera (P < 0.05). Apparent total tract digestibility of neutral detergent fiber and acid detergent fiber of wheat bran were greater in WB30 and WB40 (P < 0.05). Physical activity (standing and sitting) decreased as inclusion level increased (P = 0.04), which tended to decrease related heat production (P = 0.07). Thermic effect of feeding (TEF) was higher in WB50 than other treatments (P < 0.01). Metabolizable energy of wheat bran was similar among treatment groups (except for WB10). NE of wheat bran conformed to a quadratic regression equation with inclusion level (R2 = 0.99, P < 0.01) and peaked at an inclusion level of 35.3%. In conclusion, increasing inclusion level decreased energy expenditure of sows on physical activity and promoted growth of fiber-degrading bacteria, which improved energy utilization of fiber. Fermentation of wheat bran fiber by Prevotellaceae_UCG-003 and norank_f__Paludibacteraceae might increase TEF. Consequently, sows utilized energy in wheat bran most efficiently at an inclusion level of 35.3%.

Regulating the electronic properties of the WGe2N4 monolayer by adsorption of 4d transition metal atoms towards spintronic devices.

We study the regulation of the electronic and spin transport properties of the WGe2N4 monolayer by adsorbing 4d transition metal atoms (Y-Cd) using density functional theory combined with non-equilibrium Green's function. It is found that the adsorption of transition metal atoms (except Pd, Ag and Cd atoms) can introduce a magnetic moment into the WGe2N4 monolayer. Among the transition metal atoms, the adsorption of Nb and Rh atoms transforms WGe2N4 from a semiconductor to a half-metal and a highly spin-polarized semiconductor, respectively. The half-metallic Nb-adsorbed WGe2N4 system is selected to investigate the spin transport properties, and a high magnetoresistance ratio of 107% is achieved. In both parallel and antiparallel magnetization configurations, the spin filtering efficiency reaches close to 100% in the whole bias range, and the antiparallel magnetization configuration exhibits a dual spin filtering effect with a rectification ratio of up to 104. Our study predicts that the adsorption of 4d transition metal heteroatoms is an effective method to regulate the electronic and magnetic properties of WGe2N4 towards high-performance spintronic devices.

Decoding the mechanical conductance switching behaviors of dipyridyl molecular junctions.

Dipyridyl molecular junctions often show intriguing conductance switching behaviors with mechanical modulations, but the mechanisms are still not completely revealed. By applying the ab initio-based adiabatic simulation method, the configuration evolution and electron transport properties of dipyridyl molecular junctions in stretching and compressing processes are systematically investigated. The numerical results reveal that the dipyridyl molecular junctions tend to form specific contact configurations during formation processes. In small electrode gaps, the pyridyls almost vertically adsorb on the second Au layers of the tip electrodes by pushing the top Au atoms aside. These specific contact configurations result in stronger molecule-electrode couplings and larger electronic incident cross-sectional areas, which consequently lead to large breaking forces and high conductance. On further elongating the molecular junctions, the pyridyls shift to the top Au atoms of the tip electrodes. The additional scattering of the top Au atoms dramatically decreases the conductance and switches the molecular junctions to the lower conductive states. Perfect cyclical conductance switches are obtained as observed in the experiments by repeatedly stretching and compressing the molecular junctions. The O atom in the side-group tends to hinder the pyridyl from adsorbing on the second Au layer and further inhibits the conductance switch of the dipyridyl molecular junction.

Interfacial electronic properties between PtSe2 and 2D metal electrodes: a first-principles simulation.

Monolayer (ML) PtSe2 is a two-dimensional (2D) semiconductor with a modest band gap and high carrier mobility, and it is a promising 2D material for electronic devices. Finding suitable metal electrodes is a key factor in fabricating high-performance PtSe2 field effect transistors (FETs). In this study, a series of 2D metals, transition metal dichalcogenides (NbSe2, TaS2), borophene, and MXenes (V2C(OH)2, V2CF2, Nb2C(OH)2, Nb2CF2, Nb2CO2, Hf2C(OH)2, Hf2CF2) were used as electrodes for FET fabrication. The interfacial electronic properties of electrodes and PtSe2 were studied in both the vertical and lateral directions using the ab initio method. In the vertical direction, PtSe2 formed ohmic contacts with most of the 2D metals except for Nb2CF2 and Hf2CF2. Specifically, in the cases of Nb2CF2 and Hf2CF2, p- and n-type Schottky contacts were formed with Schottky barrier heights (SBHs) of 0.48 eV and 0.02 eV, respectively. In the lateral direction, PtSe2 with contacting Hf2CF2 and V2C(OH)2 electrodes formed n-type Schottky contacts with SBHs of 0.14 eV and 0.09 eV, respectively. In the cases of TaS2 and Nb2CF2 electrodes, p-type Schottky contacts with SBHs of 0.35 eV and 0.29 eV, respectively, were formed. Moreover, n-type ohmic contacts were observed when Hf2C(OH)2 and Nb2C(OH)2 electrodes were applied, and p-type ohmic contacts were formed when borophene, NbSe2, Nb2CO2, and V2CF2 electrodes were used. This work reports a systematic investigation of ML PtSe2-2D metal interfaces and serves as a practical guide for selecting electrode materials for PtSe2 FETs.

Schottky diodes based on blue phosphorene nanoribbon homojunctions.

Diodes have been widely studied as one of the most commonly used electronic components in circuits, and it is important to find diodes with an excellent rectification performance. Herein, we investigate the electronic and transport properties of Schottky contact diodes based on zigzag hydrogenated blue phosphorene nanoribbons, by employing density functional theory combined with the non-equilibrium Green's function. It is found that the adsorption of transition metal atoms Sc/Cr/Ti and Ni on the top site of blue phosphorene nanoribbons leads to metallic and semiconducting properties, respectively. Devices consisting of the planar contact of the metallic and semiconducting nanoribbons show rectifying behavior due to the Schottky barriers of the homojunctions. The current is preferential to flow from the semiconducting side to the metallic side. The rectification ratio of the Sc-Ni device and the Cr-Ni device can reach up to 108, which is much higher than that of traditional p-n junctions of about 105-107. The high rectification ratio at low bias regions, together with the low threshold voltages and negligible reverse currents, make blue phosphorene nanoribbon homojunctions ideal rectifier diodes.

Stable Universal 1- and 2-Input Single-Molecule Logic Gates.

Controllable single-molecule logic operations will enable development of reliable ultra-minimalistic circuit elements for high-density computing but require stable currents from multiple orthogonal inputs in molecular junctions. Utilizing the two unique adjacent conductive molecular orbitals (MOs) of gated Au/S-(CH2 )3 -Fc-(CH2 )9 -S/Au (Fc = ferrocene) single-electron transistors (≈2 nm), a stable single-electron logic calculator (SELC) is presented, which allows real-time modulation of output current as a function of orthogonal input bias (Vb ) and gate (Vg ) voltages. Reliable and low-voltage (ǀVb ǀ ≤ 80 mV, ǀVg ǀ ≤ 2 V) operations of the SELC depend upon the unambiguous association of current resonances with energy shifts of the MOs (which show an invariable, small energy separation of ≈100 meV) in response to the changes of voltages, which is confirmed by electron-transport calculations. Stable multi-logic operations based on the SELC modulated current conversions between the two resonances and Coulomb blockade regimes are demonstrated via the implementation of all universal 1-input (YES/NOT/PASS_1/PASS_0) and 2-input (AND/XOR/OR/NAND/NOR/INT/XNOR) logic gates.

Design of multifunctional spin logic gates based on manganese porphyrin molecules connected to graphene electrodes.

The spin-resolved transport properties of molecular logic devices composed of two Mn porphyrin molecules connected to each other via a six-carbon atomic chain were studied using the non-equilibrium Green's function combined with density functional theory. The molecules were symmetrically connected to armchair graphene nanoribbon electrodes through four-carbon atomic chains on the left- and right-hand sides. Our calculations revealed that the spin-resolved current-voltage curves depend on the initial spin setting of the transition metal Mn atoms and carbon atoms on the zigzag edges where the electrodes come in contact with the molecule. By simultaneously regulating the spin orientations of the intermediate functional molecules and the zigzag edges of the armchair graphene nanoribbon electrodes, seven spin polarization configurations were obtained. These configurations were examined in this study considering the spin-related symmetry of molecular junctions. By meticulously selecting different combinations according to the specific input and output signals, YES, NOT, OR, NOR, and XOR multifarious spin logic devices were created. The findings of this study are expected to contribute toward the extension of molecular junction functions in future spintronic integrated circuit design and further miniaturization.

Anisotropic interfacial properties of monolayer C2N field effect transistors.

Monolayer C2N is promising for next-generation electronic and optoelectronic applications due to its appropriate band gap and high carrier efficiency. However, relative studies have been held back due to the lack of high-quality electrode contacts. Here, we comprehensively study the electronic and transport properties of monolayer C2N with a series of electrode materials (Al, Ti, Ni, Cu, Ag, Pt, V2C, Cr2C and graphene) by using the nonequilibrium Green's function (NEGF) method combined with density functional theory (DFT). The monolayer C2N forms Ohmic contacts with the Ti/Cu/Ag electrode material in both armchair and zigzag directions, whereas Ohmic contact is only formed in the zigzag direction of the C2N-Al field effect transistor. However, the C2N-Ni, -Pt, -V2C, -Mo2C, -graphene contact systems form n-type Schottky contacts in either the armchair or zigzag direction owing to the relatively strong Fermi level pinning (the pinning factor S = 0.32 in the armchair direction and S = 0.26 in the zigzag direction). By insertion of BN or graphene between the C2N and Pt electrode in the armchair direction of contact systems, the Fermi level pinning can be effectively weakened due to the suppression of metal-induced gap states. Conspicuously, an Ohmic contact is realized in the C2N field effect transistors with the BN-Pt electrode, suggesting a possible approach to fabricating high-performance devices. Our study is conducive to selecting appropriate electrode materials for C2N-based field effect transistors.

Coronavirus Disease (COVID-19): Spectrum of CT Findings and Temporal Progression of the Disease.

Coronavirus disease is an emerging infection caused by a novel coronavirus that is moving rapidly. High resolution computed tomography (CT) allows objective evaluation of the lung lesions, thus enabling us to better understand the pathogenesis of the disease. With serial CT examinations, the occurrence, development, and prognosis of the disease can be better understood. The imaging can be sorted into four phases: early phase, progressive phase, severe phase, and dissipative phase. The CT appearance of each phase and temporal progression of the imaging findings are demonstrated.

Pervasive Ohmic contacts of monolayer 4-hT2 graphdiyne transistors.

Monolayer (ML) graphdiyne, a two-dimensional semiconductor with appropriate band gap and high carrier mobility, is a promising candidate for channel material in field effect transistors (FETs). Using density functional theory combined with non-equilibrium Green's function method, we systematically investigate the contact and transport properties of graphdiyne FETs with various electrodes, including metals (Cu, Au, Ni, Al and Ag) and MXenes (Cr2C, Ta2C and V2C). Strong interaction can be found between ML graphdiyne and the Cu, Ni and MXenes electrodes with indistinguishable band structure of ML graphdiyne, while weak or medium interaction exists in the contacts of ML graphdiyne and the Au, Al and Ag electrodes where the band structure of ML graphdiyne remains intact. Despite the different contact interactions, Ohmic contacts are generated with all considered electrode materials owing to the weak Fermi level pinning of graphdiyne. The linear I-V characteristic curve verifies the Ohmic contact between Au electrode and graphdiyne ultimately. The theoretically calculated Schottky barrier heights of graphdiyne with Cu electrode are consistent with the available experimental data. Our calculation suggests that graphdiyne is an excellent channel material of FETs forming desired Ohmic contacts with wide-ranging electrodes and thus is promising to fabricate high performance FETs.

Altered Percent Amplitude of Fluctuation in Healthy Subjects After 36 h Sleep Deprivation.

Objective: To investigate regional brain activity alteration in healthy subjects in a sleep deprivation (SD) status relative to a rested wakefulness status using a percent amplitude of fluctuation (PerAF) method. Methods: A total of 20 healthy participants (12 males, 8 females; age, 22.25 ± 1.12 years) were recruited. All participants underwent attention tests and resting-state functional MRI scans during rested wakefulness before SD and after 36 h SD, respectively. The PerAF method was applied to identify SD-related regional brain activity alteration. A ROC curve was conducted to evaluate the ability of the PerAF method in distinguishing different sleep statuses. The relationships between SD-induced brain alterations and attention deficits were determined by Pearson correlation analysis. Results: SD resulted in a 2.23% decrease in accuracy rate and an 8.82% increase in reaction time. SD was associated with increased PerAF differences in the bilateral visual cortex and bilateral sensorimotor cortex, and was associated with decreased PerAF differences in bilateral dorsolateral prefrontal cortex and bilateral cerebellum posterior lobe. These SD-induced brain alterations exhibited a high discriminatory power of extremely high AUC values (0.993-1) in distinguishing the two statuses. The accuracy rate positively correlated with the bilateral cerebellum posterior lobe, and bilateral dorsolateral prefrontal cortex, and negatively correlated with the bilateral sensorimotor cortex. Conclusions: Acute SD could lead to an ~8% attention deficit, which was associated with regional brain activity deficits. The PerAF method might work as a potential sensitivity biomarker for identifying different sleep statuses.

Shaping the Atomic-Scale Geometries of Electrodes to Control Optical and Electrical Performance of Molecular Devices.

A straightforward method to generate both atomic-scale sharp and atomic-scale planar electrodes is reported. The atomic-scale sharp electrodes are generated by precisely stretching a suspended nanowire, while the atomic-scale planar electrodes are obtained via mechanically controllable interelectrodes compression followed by a thermal-driven atom migration process. Notably, the gap size between the electrodes can be precisely controlled at subangstrom accuracy with this method. These two types of electrodes are subsequently employed to investigate the properties of single molecular junctions. It is found, for the first time, that the conductance of the amine-linked molecular junctions can be enhanced ≈50% as the atomic-scale sharp electrodes are used. However, the atomic-scale planar electrodes show great advantages to enhance the sensitivity of Raman scattering upon the variation of nanogap size. The underlying mechanisms for these two interesting observations are clarified with the help of density functional theory calculation and finite-element method simulation. These findings not only provide a strategy to control the electron transport through the molecule junction, but also pave a way to modulate the optical response as well as to improve the stability of single molecular devices via the rational design of electrodes geometries.

Permanent antimicrobial cotton fabrics obtained by surface treatment with modified guanidine.

Antimicrobial cotton fabrics received much attention for the demand of health and hygiene fields. In this work, an antimicrobial copolymer was prepared via a reaction between polyhexamethylene guanidine hydrochloride and polypropylene glycol diglycidyl ether. The copolymer has amphiphilic characteristic and excellent antimicrobial properties. When the copolymer was adhered onto cotton fabrics through physical adsorption and chemical bonding using dipping-drying method, the resultant cotton fabrics had excellent and durable antimicrobial properties. The antimicrobial rates against Escherichia coli and Staphylococcus aureus were higher than 99.99% when the adsorption amount of the copolymer was above 35.5mg/g. The antimicrobial cotton fabrics remained the excellent antimicrobial properties even after laundered with detergent solution.

Effect of H2O Adsorption on Negative Differential Conductance Behavior of Single Junction.

Large negative differential conductance (NDC) at lower bias regime is a very desirable functional property for single molecular device. Due to the non-conjugated segment separating two conjugated branches, the single thiolated arylethynylene molecule with 9,10-dihydroanthracene core (denoted as TADHA) presents excellent NDC behavior in lower bias regime. Based on the ab initio calculation and non-equilibrium Green's function formalism, the NDC behavior of TADHA molecular device and the H2O-molecule-adsorption effects are studied systematically. The numerical results show that the NDC behavior of TADHA molecular junction originates from the Stark effect of the applied bias which splits the degeneration of the highest occupied molecular orbital (HOMO) and HOMO-1. The H2O molecule adsorbed on the terminal sulphur atom strongly suppresses the conductance of TADHA molecular device and destroys the NDC behavior in the lower bias regime. Single or separated H2O molecules adsorbed on the backbone of TADHA molecule can depress the energy levels of molecular orbitals, but have little effects on the NDC behavior of the TADHA molecular junction. Aggregate of several H2O molecules adsorbed on one branch of TADHA molecule can dramatically enhance the conductance and NDC behavior of the molecular junction, and result in rectifier behavior.

Single-Atom Switches and Single-Atom Gaps Using Stretched Metal Nanowires.

Utilizing individual atoms or molecules as functional units in electronic circuits meets the increasing technical demands for the miniaturization of traditional semiconductor devices. To be of technological interest, these functional devices should be high-yield, consume low amounts of energy, and operate at room temperature. In this study, we developed nanodevices called quantized conductance atomic switches (QCAS) that satisfy these requirements. The QCAS operates by applying a feedback-controlled voltage to a nanoconstriction within a stretched nanowire. We demonstrated that individual metal atoms could be removed from the nanoconstriction and that the removed metal atoms could be refilled into the nanoconstriction, thus yielding a reversible quantized conductance switch. We determined the key parameters for the QCAS between the "on" and "off" states at room temperature under a small operating voltage. By controlling the applied bias voltage, the atoms can be further completely removed from the constriction to break the nanowire, generating single-atom nanogaps. These atomic nanogaps are quite stable under a sweeping voltage and can be readjusted with subangstrom accuracy, thus fulfilling the requirement of both reliability and flexibility for the high-yield fabrication of molecular devices.

A method to study electronic transport properties of molecular junction: one-dimension transmission combined with three-dimension correction approximation (OTCTCA).

Based on the ab initio calculation, a method of one-dimension transmission combined with three-dimension correction approximation (OTCTCA) is developed to investigate electron-transport properties of molecular junctions. The method considers that the functional molecule provides a spatial distribution of effective potential field for the electronic transport. The electrons are injected from one electrode by bias voltage, then transmit through the potential field around the functional molecule, at last are poured into the other electrode with a specific transmission probability which is calculated from one-dimension Schrödinger equation combined with three-dimension correction. The electron-transport properties of alkane diamines and 4, 4'-bipyridine molecular junctions are studied by applying OTCTCA method. The numerical results show that the conductance obviously exponentially decays with the increase of molecular length. When stretching molecular junctions, steps with a certain width are presented in conductance traces. Especially, in stretching process of 4, 4'-bipyridine molecular junction, if the terminal N atom is broken from flat part of electrode tip and exactly there is a surface Au atom on the tip nearby the N atom, the molecule generally turns to absorb on the surface Au atom, which further results in another lower conductance step in the traces as the experimental probing.