ab initio
美 
英
英漢解釋
英英解釋
例句
The general theoretical methods are included: empirical method, ab initio or first-principles method and semi-empirical method.
研究團簇的理論方法一般分為經驗勢、從頭計算，半經驗勢方法。
Nevertheless, this property can be efficiently used as a constraint in the low-resolution ab initio phasing of structure factors.
然而，這一特性可以有效地用來作為約束在低分辨率從頭逐步的結構因素。
As a matter of full disclosure: Ab Initio was actually formed from the group that I worked for at Thinking Machines.
作為一種應付問題的充分披露：自始實際上是形成了從集團我工作了思考的機器。
In chapter two, the basic principle of the molecular orbits ab initio and the theory of the inelastic scattering are presented.
第二章闡述了分子軌道從頭算方法的基本原理和非彈性散射計算的基礎理論。
Allen and co-worker did ab initio calculation to test the adequacy of SCF MO calculations for predicting molecular equilibrium geometries.
愛倫及其同事應用從頭計算法來考查SCFmo計算對于預示分子平衡幾何形的適宜性。
The efficiency of gene prediction could be improved by ab initio prediction combined with EST information.
利用這些特征可以提高特定序列中這三類元件的預測效率。
In particular, small proteins can be solved ab initio without any use of prior information and any user intervention.
特別是，小的蛋白質可以得到解決從頭沒有任何事先使用信息和任何用戶干預。
The results also show good consistency with those of ab initio calculations.
這些研究結果與從頭計算方法相比也顯示了很好的一致性。
In this paper, using quantum chemical ab initio UHF methods the ground state spins of plane bicarbenes and binitrenes have been studied.
采用量子化學從頭算UHF方法，對平面型雙卡賓及雙氮賓體系的基態自旋情況進行研究。
The structure and chemical bonds of 1 phenyl silatrane have been studies by ab initio method.
本文用量子化學從頭計算方法研究了1-苯基雜氮硅三環的電子結構和化學鍵。
A cancelled contract is not legally binding ab initio.
無效的合同自始沒有法律約束力。
The chemical shifts of 1H and 13C have been calculated with ab initio and DFT, all of which are compared with the experimental results.
用從頭算法和密度泛函方法計算了碳和氫的化學位移，并與實驗結果進行了比較。
The ab initio design of the new car was accepted.
新車最初的設計已被接納。
Ab initio study of the static longitudinal polarizability of hydrogen model chains
無限長氫鏈極化率的從頭算研究
Comparative investigation of the molecular electrostatic potential of fullerenes with density function theory and HF ab initio methods
密度泛函理論和從頭算方法對富勒烯分子靜電勢的比較研究
Ab initio study of the martensitic transformation of NiTi shape memory alloys
NiTi形狀記憶合金馬氏體相變的第一性原理研究
An Ab Initio Investigation of the Molecular Orbital and Stabilization Energy for Substituted Lithium Carbene Cations
從頭計算法研究取代鋰卡賓正離子的分子軌道和穩定化能
The ab initio Confirmation of "the Principle of the Smallest Bond Order" --Nitro Derivatives of Benzene and Aminobenzene
“最小鍵級原理”的從頭算證實--苯和苯胺類硝基衍生物
Electron Transfer between Tryptophan and Tyrosine-- ab initio Study on Redox Reactivity and Electronic Transition Energy
酪氨酸與色氨酸間電子轉移——氧化還原活性及電子躍遷能的從頭算研究
Application of ab initio calculation in photo-CIDNP investigation of croton aldehyde through biradical intermediate
從頭算法在巴豆醛的雙自由基反應CIDNP研究中的應用
High-level Ab Initio Energy Divergences between Theoretical Optimized and Experimental Geometries
優化幾何構型對高級別從頭算能量的影響
Ab initio Molecular Dynamics Study on Polarization Property of Selected Perovskite Structure Crystals
幾種鈣鈦礦型晶體極化性能的從頭算分子動力學研究
Ab initio Study on Photoconductivity and Electronic Structures of Unsymmetrical Squaraine Dyes
不對稱方酸染料的電子結構與光導性的從頭算研究
Ab initio studies of the reaction pathways and free energy barrier for alkaline hydrolysis of formamide
甲酰胺堿性水解歷程與活化自由能的理論計算
Ab initio calculation on nonlinear optical property of 2-phenylbenzimidazole and its derivatives
2-苯基苯并咪唑衍生物非線性光學性質的從頭算研究
The Femtosecond Laser Photoionization and ab initio Calculation Studies of Pyridine Clusters
吡啶團簇的飛秒光電離和從頭計算研究
Ab initio studies on the mechanism of the cycloaddition reaction between isocyanic acid and formaldehyde-catalytic effect
異氰酸與甲醛環加成反應機理的從頭算研究-催化效應
Nanosecond and Femtosecond Laser Photoionization and Ab Initio Calculation Studies of Some Hydrogen Bonded Clusters
若干氫鍵團簇的納秒和飛秒激光光電離及從頭計算研究
Ab initio Study on the Michael Addition Reaction Mechanism of Indole with Dimethyl Alkylidene Malonate
吲哚與亞烷基丙二酸二甲脂Michael加成反應機理的從頭算研究
Ab Initio Calculation and Raman Spectrum Vibrational Assignment of Methane-Sulfonic Acid
從頭算法對甲基磺酸拉曼光譜振動頻率指認
Ab initio Calculation of the Effective Inter-Atomic Pair Potential in Liquid Helium
采用從頭計算方法研究液態氦原子間等效對勢
On Quantum Chemical ab Initio Method and Precision Evaluation of the Calculation Results by Gaussian98 Program
關于量子化學從頭計算法及高斯98程序包計算結果的精度評述
Structures of small carbon clusters from ab initio molecular dynamics simulations
小碳團簇結構的從頭算分子動力學模擬
Ab Initio Study on Potential Energy Function and Vertical Ionization Potential for PuH Molecule
PuH分子的勢能函數與垂直電離勢的理論計算
Ab initio Study on the Nonlinear Optical Properties of Infinitely Long Polyacetylene Chain
無限長聚乙炔鏈非線性光學極化率的從頭算研究
Application of ab Initio Calculation in Pressure-Induced Phase Transitions of Mineral
從頭計算在礦物壓致相變研究中的應用
Predicting the PKa of Pyridines Compounds with Ab-initio Quantum Chemical Description
用從頭算量化參數預測吡啶類化合物的PKa值
Mass spectrum of laser ionized diethyl ether clusters studied with ab initio calculation
乙醚團簇的激光電離質譜及從頭計算
Method of ab initio molecular dynamics and its applications
從頭計算分子動力學方法及其應用
Ab initio study on the interaction between Formaldehyde and acetaldehyde
甲醛與乙醛相互作用的從頭算研究
