ab initio

The general theoretical methods are included: empirical method, ab initio or first-principles method and semi-empirical method.

Nevertheless, this property can be efficiently used as a constraint in the low-resolution ab initio phasing of structure factors.

As a matter of full disclosure: Ab Initio was actually formed from the group that I worked for at Thinking Machines.

In chapter two, the basic principle of the molecular orbits ab initio and the theory of the inelastic scattering are presented.

Allen and co-worker did ab initio calculation to test the adequacy of SCF MO calculations for predicting molecular equilibrium geometries.

The efficiency of gene prediction could be improved by ab initio prediction combined with EST information.

In particular, small proteins can be solved ab initio without any use of prior information and any user intervention.

The results also show good consistency with those of ab initio calculations.

In this paper, using quantum chemical ab initio UHF methods the ground state spins of plane bicarbenes and binitrenes have been studied.

The structure and chemical bonds of 1 phenyl silatrane have been studies by ab initio method.

A cancelled contract is not legally binding ab initio.

The chemical shifts of 1H and 13C have been calculated with ab initio and DFT, all of which are compared with the experimental results.

The ab initio design of the new car was accepted.

Ab initio study of the static longitudinal polarizability of hydrogen model chains

Comparative investigation of the molecular electrostatic potential of fullerenes with density function theory and HF ab initio methods

Ab initio study of the martensitic transformation of NiTi shape memory alloys

An Ab Initio Investigation of the Molecular Orbital and Stabilization Energy for Substituted Lithium Carbene Cations

The ab initio Confirmation of "the Principle of the Smallest Bond Order" --Nitro Derivatives of Benzene and Aminobenzene

Electron Transfer between Tryptophan and Tyrosine-- ab initio Study on Redox Reactivity and Electronic Transition Energy

Application of ab initio calculation in photo-CIDNP investigation of croton aldehyde through biradical intermediate

High-level Ab Initio Energy Divergences between Theoretical Optimized and Experimental Geometries

Ab initio Molecular Dynamics Study on Polarization Property of Selected Perovskite Structure Crystals

Ab initio Study on Photoconductivity and Electronic Structures of Unsymmetrical Squaraine Dyes

Ab initio studies of the reaction pathways and free energy barrier for alkaline hydrolysis of formamide

Ab initio calculation on nonlinear optical property of 2-phenylbenzimidazole and its derivatives

The Femtosecond Laser Photoionization and ab initio Calculation Studies of Pyridine Clusters

Ab initio studies on the mechanism of the cycloaddition reaction between isocyanic acid and formaldehyde-catalytic effect

Nanosecond and Femtosecond Laser Photoionization and Ab Initio Calculation Studies of Some Hydrogen Bonded Clusters

Ab initio Study on the Michael Addition Reaction Mechanism of Indole with Dimethyl Alkylidene Malonate

Ab Initio Calculation and Raman Spectrum Vibrational Assignment of Methane-Sulfonic Acid

Ab initio Calculation of the Effective Inter-Atomic Pair Potential in Liquid Helium

On Quantum Chemical ab Initio Method and Precision Evaluation of the Calculation Results by Gaussian98 Program

Structures of small carbon clusters from ab initio molecular dynamics simulations

Ab Initio Study on Potential Energy Function and Vertical Ionization Potential for PuH Molecule

Ab initio Study on the Nonlinear Optical Properties of Infinitely Long Polyacetylene Chain

Application of ab Initio Calculation in Pressure-Induced Phase Transitions of Mineral

Predicting the PKa of Pyridines Compounds with Ab-initio Quantum Chemical Description

Mass spectrum of laser ionized diethyl ether clusters studied with ab initio calculation

Method of ab initio molecular dynamics and its applications

Ab initio study on the interaction between Formaldehyde and acetaldehyde

Ab Initio and Density Functional Theory Studies of Tri - nitrogen Atomic Clusters

Study of Electronic Structures of Silicic Acid Using the Ab Initio Method

Ab initio Study on the Nonlinear Optical Properties of Square-planar Phenyl Metal Complex

Ab Initio Calculation of the Effective Potential of Dichloro-Zirconocene Complex

Ab initio study on the weak interactions between methane and substituted benzene

Ab initio Study on Molecular Structure and Vertical Ionization Potential for PuN

Ab Initio Researches on the Photoreaction Mechanism of the Single Bond Rotation of 3-Hydroxy acrolein

Simplified Introduction to Ab Initio Basis Sets. Terms and Notation (Ohio Supercomputer Center)

Ab Initio Study on Organic NLO Chromophores with Large Molecular First Hyperpolarizabilities

Ab initio Molecular Dynamics Simulations of High-Density Hydrogen

An ab initio Computational Design of Si-based Optoelectronic Materials

Ab initio calculations of elastic constants and sound velocity of sodium iodine

Ab initio calculations of pKa values for some organic compounds in aqueous solution

Ab initio Study on the Interaction between Formaldehyde and Formamide

Ab initio Calculation Studies on Thermolysis Mechanism of Valine

Ab Initio Studies of Organic Molecular Crystals: a Literature Review

Ab initio Quantum Chemical Calculation for Actinide Dimers

Ab initio; Structure; Bonding properties;

Multiphoton Ionization Mass Spectrum of Methanol Clusters and Ab Initio Calculations

Ab initio calculations of elastic constants and phase transition of ZnSe

Ab initio study on the interaction between formaldehyde and formic acid

Ab initio calculation on hydrogen-bond of system of gas hydrate and kinetics inhibitor of acylamide

Ab Initio Calculations of the Cyclohexane Diamine-tetracetic Acid

Ab Initio Calculations of the Benzene and the Benzene Derivate

Ab Initio Study on Hydrogen Bonding Networks in Acetic Acid-Water Clusters

Ab Initio Investigation on Reaction of Ozone with Singlet Carbene

The Theory of Ab- initio Molecular Dynamics Method

The thermal decomposition mechanisms of 5-Nitro-1-Hydrogen-tetrazole: ab initio molecular dynamics and density function theory study

Ab Initio Research of A Kind of Disperse Dye Containing Pyridone

UV spectrum property and ab initio calculation of Zn-Al composite oxide

New development of ab initio electronic structure theory for molecules in solution

Ab Initio Studies on the Photochemical Reactions

Multiphoton Ionization and ab initio Calculation Studiesof Pyridine Clusters

Ab initio Study on Crystal Orbital of One-dimensional Phthalocyaninato Polymers

Ab initio study on the ring opening reactions of cyclopropymethanide and cyclobutylmethanide

Ab initio study on the second-order nonlinear optical properties of some coumarin derivatives

Ab Initio Study on the Configuration of Acetone Cluster

Ab initio investigation of structures and stability of GanNm Clusters

ab initio study on conformation of salicylidene - glycine schiff base

Studies on ab initio Principle of Electronic Structure of New-diamond

Ab initio and DFT Calculations of Tetrachlorodibenzo-p-dioxins

Comparison of Nonlinear Optical Properties of 1, 3-substituted Squaraic Derivatives by ab initio and Semiempirical Method

Ab Initio Study on Hydrogen Bonding Clusters between 1, 4-dioxane and Ammonia

The contract was void AB initio