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- And geometry optimized structures of DHP(HMP) tautomers-ethanol clusters and the related transition states (TS) of the proton transfer process have been obtained at B3LYP/6-31G(d) level. 同時(shí)在B3LYP/6-31G(d)水平下獲得了HMP(DHP)異構體-乙醇分子復合物以及相應質(zhì)子遷移的過(guò)渡態(tài)構型優(yōu)化結構。
- The geometry optimizations of reactant, transition state, intermediate and product are made at MP_2/SDD level. MP2/SDD 水平上優(yōu)化了反應物、過(guò)渡態(tài)、中間體和產(chǎn)物的幾何構型。
- We present the results of the Austin Model 1 (AM1) geometry optimizations calculations aimed at determining the neutral and charged geometry properties of poly ( p phenylene). 采用半經(jīng)驗的AustinModel 1(AM 1)方法 ,計算了齊聚物poly(p phenylene) (PPP)的中性態(tài)和帶電態(tài)的幾何結構性質(zhì)。
- The results of Austin Model 1 (AM1) geometry optimization calculations are presented to determine the neutral and charged geometry properties of oligopyrrole. 采用半經(jīng)驗Austin Model 1(AM1)方法;計算了齊分子吡咯聚合物(PPy)的中性態(tài)和帶電態(tài)的幾何結構性質(zhì).
- After zero temperature geometry optimization, the equilibrate structure belongs to C2/M and P-3M1 symmetry depends on the high/low accuracy, respectively. 通過(guò)零溫的幾何優(yōu)化得到了間隙摻雜體系的穩定結構，以對稱(chēng)結構中原子的位置與原結構中原子位置之間的距離作為尋找結構空間對稱(chēng)群的精度，則低精度條件下對稱(chēng)群歸屬單斜晶系C2/M，高精度下其對稱(chēng)群則屬于三角晶系P-3M1。
- We present the results of the Austin-Model 1 (AM1) geometry optimizations aimed at determining the charged geometry properties of -(PA) 4-(PPP) m-(PA) 4- triblock copolymers that have the well-barrier-well structure. 采用半經(jīng)驗的AustinModel 1(AM1)方法 ;計算了 (PA) 4 (PPP) m (PA) 4 共聚物的帶電狀態(tài) ;該系列共聚物具有典型的阱 壘 阱結構特征 .
- Ab initio calculation with STO-3G basis sets and DFP geometry optimization method were used to study conformation stability of pentadienyl anion and its methyl substituted derivatives. 用STO-3G基組的從頭計算和DFP梯度幾何優(yōu)化方法對戊二烯負離子(C_5H_7~-)及其甲基取代衍生物進(jìn)行了骨架優(yōu)化.
- Geometry optimization and natural bond orbital analyses for Re2(edt)4 were carried out with B3LYP method. Molecular orbitals and excited states for Re2(edt)4 were calculated with single excitation configuration interactions (CIS) method. 用密度泛函理論中的B3LYP/CEP-4G方法對Re2（edt）4進(jìn)行了結構優(yōu)化和自然鍵軌道計算,并用單電子激發(fā)組態(tài)相互作用方法（CIS）計算了Re2（edt）4的分子軌道和激發(fā)態(tài)。
- I feel that geometry is a difficult subject. 我認為幾何是一門(mén)難學(xué)的課程。
- The students are learning solid geometry. 這些學(xué)生正在學(xué)習立體幾何學(xué)。
- Kiosks should be optimized for first-time use. 信息亭應該針對首次使用進(jìn)行優(yōu)化。
- This latter geometry he called astral geometry. 這后一種幾何他稱(chēng)為星空幾何。
- He is good at spherical geometry. 他對球面幾何學(xué)很拿手。
- Pythagorean proposition is a geometry term. 勾股定理是一個(gè) 幾何術(shù)語(yǔ).
- Short list of optimized wind farm layouts. 優(yōu)化風(fēng)電場(chǎng)布機列表。
- He comprehends geometry and algebra. 他了解幾何和代數。
- In that case, you must debug the optimized code. 在此情況下,必須調試優(yōu)化的代碼。
- Compression is optimized for size. 已針對大小優(yōu)化了壓縮。
- Riemannian Geometry and Geometric Analysis 3rd ed. 黎曼幾何與幾何分析第3版。
- Failed to retrieve boot disk geometry information. 未能檢索啟動(dòng)磁盤(pán)空間信息。
