First-Principle Calculation Service / Quantum Chemistry Computation Service


Service Name


Introduction Requirements and Quotation

1.Model building for molecules and materials


We provide services to build both molecular structures or crystalline materials for our clients for further calculations. Even large configurations (over 10,000 atoms) can be established. The output structural files can support almost every common quantum chemistry packages.

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2. Installation and usage guidance on usual QC softwares.


 We provide installation and usage guidance service for usual QC softwares. If you want to install them on a Linux system, please contact us.

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3.Reaction ergodography and screening for organic synthesis


 Reaction ergodography and screening for organic synthesis.

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4.Reactant screening for organic synthesis


 We can select the reactant for the settled organic products. It is valuable in synthesis the molecular we need.

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 5.Functional molecular design, qualitative analysis of opto-electronic properties


Since the first OLED device was developed by Eastman Kodak in 1987, organic materials are getting more and more important in both academic and industrial fields. OLEDs are evolving as the next generation displays. Theoretical method could be an effective tool to investigate the opto-electronic properties in the design at the molecular level. Qualitative analysis of emission and absorption process in organic materials can provide useful guides for the molecular design of novel highly efficient OLED emitter. We employ the thermal vibration correlation function (TVCF) [J. Chem. Theory Comput. 2013, 9, 1132] method to evaluate the opto-electronic properties including absorption and emission spectra, radiative decay rate, and the internal conversion rate. This method has been proved to be successful in the applications of oligomers and transition-metal complex. It can also be used to investigate the formalism of Aggregation-Induced Emission (AIE) and Thermally Activated Delayed Fluorescence (TADF) processes.

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6.Crystal structure prediction


Crystal structure prediction (CSP) here is mainly the calculation of the crystal structures of organic solids by first principles software.

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7.Structure prediction for coordination complex and radicals


The structure prediction for coordination complex and radicals are provided as well. If you need this computation, please contact us.

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8.NMR, fluorescence and phosphorescence spectra calculation


We provide NMR, fluorescence and phosphorescence spectra calculation for small molecular.


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9.Geometry optimization


The objective of geometry optimization is to find an state which makes the molecule most stable. Molecules are most stable when their energy is low. In order to optimize a molecular geometry, we test various possibilities on software to see which one has the lowest energy value.


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10.Optimization and electronic structure calculation for excited states


We use CASSCF/CASPT2 to optimize and calculate the electronic structures for small molecules. For relative large configurations, TDDFT will be used.


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11.Charge population analysis


We can provide charge population analysis for small molecular.

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12.Band structure calculation


We target to illustrate the band structures in the Brillouin zone for typical inorganic, organic or hybrid materials. The band results are usually physical insights for the electronic properties of these periodic systems.

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13.Force constant matrix calculation, frequency calculation, vibrational modes analysis


Force constant matrix calculation, frequency calculation, vibrational modes analysis are provided. Requirements and Quotation

14.Density of States (DOS) calculation


 In solid-state and condensed matter physics, the density of states (DOS) of a system describes the number of states per interval of energy at each energy level available to be occupied. It can be calculated by software.

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15.Raman spectra calculation


Raman spectroscopy is commonly used in chemistry to provide a structural fingerprint by which molecules can be identified. The raman spectra of normal molecular can be calculated by our software. Requirements and Quotation

16.Electronic conductance, carrier mobility calculation


Electronic mobility can be evaluated either by Boltzmann transport model or by Landau transport equation. We offer services to predict electronic transport properties (or carrier mobility) which can be comparable to the experimental results.

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17.Thermal conductivity (both electronic and phononic contributions) calculation


 Thermal conductivity (both electronic and phononic contributions) calculation service can be provided for various configurations. Requirements and Quotation

18.Seebeck coefficient calculation


 The Seebeck coefficient of a material is a measure of the magnitude of an induced thermoelectric voltage in response to a temperature difference across that material. Seebeck coefficient of various configurations can be calculated if you need. Requirements and Quotation

19.Thermoelectric figure of merit (zT) calculation


Based on first-principle calculation and Boltzmann transport theory, we offer computing service to predict the thermoelectric figure of merit (zT) for crystalline materials.

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20.Phonon spectra calculation


 Phonon spectra calculation

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 21.Spin-orbit coupling (SOC) calculation


The spin–orbit coupling (SOC) is an interaction of a particle’s spin with its motion.  The calculation of SOC is provide here.
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22.Radiative and Non-radiative rate, intersection crossing (ISC) rate, quantum yield calculation


 By using the thermal vibration correlation function (TVCF) approach, we can calculate the transition rate between excited states and ground state. With these parameters , quantum yields of fluorescence and phosphorescence can be evaluated.

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