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Computational Chemistry Integration Platform SCIGRESS

Fujitsu's Molecular simulation suite,
trusted by researchers for generations

A platform of Molecular mechanics, Molecular dynamics, semi-empirical molecular orbital method, ab initio molecular orbital method, density functional theory, first-principles calculation.
Fujitsu supports the research and development of new materials.

Did you know that molecular simulation can be performed without expertise in computational chemistry?

Solving problem for Researchers

Problem 1Learning the operation method for performing molecular simulation and setting of the calculation seems difficult.
Resolution 1Anyone can easily use the calculation feature with a simple UI that does not require complicated operations.
Problem 2Want to utilize not only experimental data but also computational data supporting theory.
Resolution 2Calculations based on various theories can be easily performed and can be used for hypothesis construction and writing paper.
Problem 3Want to try an efficient approach without spending efforts and time in searching for new materials.
Resolution 3Results can be predicted on a calculator before conducting the experiment, which results in improving efficiency and accuracy.
Problem 4Want to use molecular simulation, but software operation is difficult to learn.
Resolution 4Our clients can outsource the calculation to Fujitsu's experts.

Functionality

SCIGRESS is used by many researchers who are planning to work on molecular simulation.
Especially, it is highly valued by experimental researchers.

Reasons for continued selection

  • Easy operability

    The calculation method of molecular simulation for material development with intuitive screen operation can be easily used.

  • Strong Support

    Supported by Fujitsu’s experts.

  • Reliable long seller

    This software has been originally developed by Fujitsu for over 30 years and can be used with reliability.

Our customers

  • Kyushu University
  • Kyoto University
  • Nihon University
  • Chitose Institute of Science and Technology
  • Hosei University
  • Yamagata University
  • Kagoshima University
  • and more

* Includes SCIGRESS related products.

Customer’s voice

  • It was easy to install, and even a beginner like me who was not familiar with computers could immediately perform molecular simulations.
    English is fine, but the Japanese menu is even easier to use.

    Company A

  • Nowadays, the number of overseas software is increasing, however, we appreciate the technological capabilities of domestic software that develops not only GUIs but also calculation engines.

    Company B

  • Got the help from technical support when calculations did not go well.
    Appreciate the polite explanation on basic questions.
    As there is no limit on number of times for the support, it can be used freely.

    Company C

  • I use it before making high precision calculations with Gaussian.
    It takes time to do all the calculations with ab initio, so I try with SCIGRESS first.
    Compounds that appear to be promising are then calculated by Gaussian.

    Company D

Wide range of applications

    • HOMO/LUMO calculation
    • UV-visible spectrum
    • Chemical reaction analysis
    • Liquid Crystal cell builder
    • Molecular orientation
    • Phase change
    • Glass transition temperature
    • Refractive index
    • Elastic modulus
    • Band calculation, density of states calculation
    • Defects
    • Crystal growth
    • Ion conduction / diffusion
    • Electrolyte intermolecular interactions
    • Electrode reaction
    • Interfacial reaction mechanism
    • Surface adsorption
    • Redox/Oxidation Reduction

Product Summary

Easy and intuitive GUI

Workspace is a module for building molecules.
It can be easily constructed with just a mouse.
The molecular orbital, electrostatic potential diagram, UV-Vis spectrum, and IR spectrum are displayed based on the calculation results.

Target of calculation

Small molecules, polymers, crystals, amorphous, solutions, interfaces, etc.

Calculation method

Molecular mechanics, ab initio molecular orbital method, semi-empirical molecular orbital method, density functional theory, molecular dynamics, first-principles calculation

  • MD-ME

    This is a full-scale molecular dynamics program developed by Fujitsu.
    It can calculate the dynamics of various systems such as solutions and solids.
    It supports various quadratic analysis functions such as diffusion coefficient and velocity autocorrelation function.

  • MO-G＆MO-S

    This is a semi-empirical molecular orbital calculation program that Fujitsu has independently improved based on MOPAC2002.
    It can handle dipole moments, partial charges, bond orders, potential energy phases, structural optimization,
    excited states, and open shell systems.

  • Mechanics

    It is a program that calculates the optimum structure of a molecule using the molecular mechanics method.

  • Dynamics

    A molecular dynamics program allows to simulate the behavior of molecular models.

  • Extended Huckel

    An empirical molecular orbital method program that solves the Schrodinger equation.

  • ZINDO

    This is a semi-empirical molecular orbital method program.

  • External program interface

    Smooth cooperation with external programs other than Fujitsu, such as [LAMMPS] [Quantum ESPRESSO] [GAMESS] [Gaussian] [ADF] [PHASE/0] [MOPAC2016] [CONFLEX7] is possible via a common GUI on SCIGRESS.

Features

  • Builder

    • Various polymers and liquid crystals
    • Random cell
    • Crystal template

  • Information Management

    • Spreadsheet
    • Property sheet
    • Molecular library

  • MD

    • Thermodynamic quantity
    • Mechanical properties
    • Transport coefficient

  • Analysis

    • MD secondary analysis
    • Reaction analysis

  • MO

    • Structural optimization
    • Molecular orbital
    • Infrared, UV-visible spectrum

  • First principle

    • Band diagram, density of states diagram
    • Electrical characteristics
    • Optical characteristics

Product Specifications

System requirements

Windows versionOS : Windows 10, Windows 11
CPU : Core i5 6000 or higher recommended
Memory : 4GB or more recommended
Linux version (for calculation engine only)OS : RedHat Enterprise Linux 7,8 , CentOS 7
CPU : Core i5 6000 or higher recommended
Memory : 4GB or more

Price

For prices, Please contact us.
Separately, educational institutions price are also available.
Installation and support costs will be estimated separately.

Publications

  • Hara, H. Kazimierczak, A. Bigos, Z. Świątek, P. Ozga
    Effect of Different Organic Additives on Surface Morphology and Microstructure of Zn-Mo Coatings Electrodeposited from Citrate Baths
    Arch. Metall. Mater. (2019) 64 (1), 207-220
  • Angel Zhang, Martin J. Stillman
    Exploring function activated chlorins using MCD spectroscopy and DFT methods: design of a chlorin with a remarkably intense, red Q band
    Phys. Chem. Chem. Phys. (2018) 20, 12470-12482
  • M. Makowicz, M. Balik, Ł. Kaczmarek, T. Warga, M. Stegliński, H. McPhillips, P. Kula
    Spatial functionalization of graphene powder using 1,4-dichlorobutane on ceramic substrate
    Materials Chemistry and Physics (2018) 215, 376-384
  • Ettore Fazio, Cally J. E. Haynes, Gema de la Torre, Jonathan R. Nitschke, Tomás Torres
    A giant M2L3 metallo-organic helicate based on phthalocyanines as a host for electroactive molecules
    Chem. Commun. (2018) 54, 2651-2654
  • Bożena Pietrzyk, Sebastian Miszczak, Łukasz Kaczmarek, Marek Klichxxx
    Low friction nanocomposite aluminum oxide/MoS2 coatings prepared by sol-gel method
    Ceramics International (2018) 44, 8534-8539
  • Paulina Powroźnik, Lucyna Grządziel, WiesławJ akubik, Maciej Krzywiecki
    Sarin-simulant detection by phthalocyanine/palladium structures: From modeling to real sensor response
    Sensors and Actuators B: Chemical (2018) 273, 771-777
  • Thomas R. Rybolt, Claire B. Black
    Polycyclic Aromatic Hydrocarbon Molecule-Surface Binding Energies in Site Specific Graphene Bilayer Nanopores: A Puzzle-ene Force Field Calculation
    Graphene (2017) 6, 72-84
  • Akira Akaishi, Tomohiro Yonemaru, Jun Nakamura
    Formation of Water Layers on Graphene Surfaces
    ACS Omega (2017) 2, 2184−2190
  • M. Klein, R. Pankiewicz, M. Zalas, W. Stampor
    Magnetic field effects in dye-sensitized solar cells controlled by different cell architecture
    Scientific Reports (2016) 6: 30077
  • D. Hernández-Alonso, S. Zankowski, L. Adriaenssensa, P. Ballester
    Water-soluble aryl-extended calix[4]pyrroles with unperturbed aromatic cavities: synthesis and binding studies
    Org. Biomol. Chem. (2015) 13, 1022
  • Rakesh Kumar, Sangeeta Obrai, V K Joshi,Vikas Kumar, Siyamak Shahab
    Computational, crystal structure and antimicrobial studies of directly synthesized dichloroethylenediaminecopper (II) complex
    Commun. Inorg. Synth. (2015) Vol. 3, N°1, 9-15
  • Itoh H, Maeda H, Yamada S, Hori Y, Mino T, Sakamoto M.
    BINOL-Al catalysed asymmetric cyclization and amplification: preparation of optically active menthol analogs
    Org Biomol Chem (2015) 28;13(20):5817-25
  • Jae H. Son, Thomas R. Rybolt
    Force Field Based MM2 Molecule-Surface Binding Energies for Graphite and Graphene
    Graphene (2013) 02. 18-34
  • Aakeroy, Christer B. and Peter B. Hitchcock and Kenneth R. Seddon.
    Organic Salts of L-Tartaric Acid: Materials for Second Harmonic Generation with a Crystal Structure Governed by an Anionic Hydrogen-Bonded Network.
    J. Chem. Soc., Chem. Commun., 1992, pp. 553-555.
  • Balkus, K.J., et al.
    Synthesis of aluminium phosphate molecular sieves using cobalticinium hydroxide.
    Microporous Materials, No. 3, 1995 pp. 489-495.
  • Balkus, K.J., Krystyna Nowinska
    Intrazeolite organometallics Pentamethylcyclopentadienyl rhodium complexes.
    Microporous Materials, No. 3, 1995, pp. 665-686.
  • Chien-Tien Chen and Y-Chen Chou,
    C2-Symmetric Dibenzosuberane-Based Helicenes as Potential Chirochromic Optical Switches
    Journal of the American Chemical Society; 2000,122, 7662-7672.
  • Davey, Simon N., Leigh, David A., Moody, Andrew E., Tetler, Lee W., Wade, Frances A.,
    C60-Azacrown Ethers: the First Monoaminated Fullerene Derivatives
    J. Chem. Soc. Chem. Commun., 1994.
  • Gabrielov, A.G., K.J. Balkus, Jr., S.L. Bell, F. Bedioui, J. Devynck
    Faujasite zeolites modified with iron perfluorophthalocyanines: synthesis and characterization.
    Microporous Materials, No. 2, 1994, pp.119-226.
  • Gina M. Stewart and Marye Anne Fox
    Chromophore-Labeled Dendrons as Light Harvesting Antennae
    J. Am. Chem. Soc. 1996, 118(18), 4354-4360.
  • Henderson, Craig C., Cahill, Paul A.
    C60H2:Synthesis of the Simplest C60 Hydrocarbon Derivative
    Science, 26 March 1993, Vol. 259, pp.1885-1887.
  • Henderson, Craig C., Rohlfing, Celeste McMichael, Gillen, Kenneth T., and Cahill, Paul A.
    C60H4: Kinetics and Thermodynamics of Multiple Addition to C60
    Angewandte Chemie Int. Ed. Engl., Vol. 33, No. 7, 1994, pp. 786-788.
  • Hitoshi Kusama, Mitsuhiko Kurashige, Hironori Arakawa
    Influence of nitrogen-containing heterocyclic additives in I-/I3- redox electrolytic solution on the performance of Ru-dye-sensitized nanocrystalline TiO2 solar cell
    Journal of Photochemistry and Photobiology A: Chemistry, Volume 169, Issue 2, 15 January 2005, Pages 169-176
  • Ichihito Narita, Takeo Oku
    Molecular dynamics calculation of H2 gas storage in C60 and B36N36 clusters
    Diamond and Related Materials, Volume 11, Issues 3-6, March-June 2002, Pages 945-948
  • Mebane, Robert C., Mary J. Gray, et al.,
    Molecular Modelings and Molecular Cross-Sectional Areas: A Comparison with Molecules Adsorbed on Solid Surfaces.
    J. of Colloid and Interface Science, Vol. 170, 1995, pp. 98-101.
  • Rybolt, Thomas R. and C.L. McConnell,
    Calculations of Henry’s Law Constants for Adsorption of Aromatic Hydrocarbons on a Graphitic Carbon Surface.
    J. of Tennesee Academy of Science, Vol. 69, No. 1, 1994, pp. 1-6.
  • S. Blumstengel, S. Sadofev, C. Xu, J. Puls, R. L. Johnson, H. Glowatzki, N. Koch, and F. Henneberger
    Electronic coupling in organic-inorganic semiconductor hybrid structures with type-II energy level alignment
    Phys. Rev. B 77, 085323 (2008)
  • Salomon R. Billeter, Alessandro Curioni, Dominik Fischer, and Wanda Andreoni
    Ab initio derived augmented Tersoff potential for silicon oxynitride compounds and their interfaces with silicon
    Phys. Rev. B 73, 155329 (2006)
  • Slater, Jonathan M. and J. Paynter and E.J. Watt.
    Multi-layer Conducting Polymer Gas Sensor Arrays for Olfactory Sensing.
    Analyst, Vol. 118, April 1993, pp. 379-384.
  • Soghomonian, Victoria, et al.
    An Inorganic Double Helix: Hydrothermal Synthesis, Structure, and Magnetism of Chiral [(CH3)2NH2]K4[V10O10(H2O)2(OH)4(PO4)7]4H2O.
    Science, Vol. 259, March 12, 1993, pp. 1596-1599, Cover.
  • Suban K. Sahoo, Rati Kanta Bera, Minati Baral, B.K. Kanungo
    Excited state intramolecular proton transfer (ESIPT) in a dioxotetraamine derived schiff base and its complexation with Fe(III) and Cr(III)
    Journal of Photochemistry and Photobiology A: Chemistry, Volume 188, Issues 2-3, 20 May 2007, Pages 298-310
  • Teresa Łuczak, Radosław Pankiewicz, Bogusława Łęska, Grzegorz Schroeder, Maria Bełtowska-Brzezinska, Bogumil Brzezinski
    Structure and electrochemical behaviour of 4,7-diazaheptyl-trimethoxy-silane and vinyl-trialkoxy-silane adsorbed at silver surface
    Journal of Molecular Structure, Volume 800, Issues 1-3, 4 December 2006, Pages 140-145
  • Weijin Li and Marye Anne Fox
    Syntheses, Characterization, and Photophysics Studies of Photoactive Chromophore 2-Naphthyl-Labeled [n]-Ladderanes
    J. Am. Chem. Soc. 1996, 118(47), 11752-11758.
  • A. Honda, K. Matsunaga and H. Matsubara
    Molecular Dynamics Simulation of an Intergranular Glass Phase in Alumina Based Ceramics
    J. Japan Inst. Metals, Vol. 64, No. 11(2000), pp. 1113-1119
  • A. Takeuchi, Y. Yokoyama, H. Kato, K. Yubuta, A. Inoue
    Formation of Zr66.7Al11.1Ni22.2 noncrystalline alloys demonstrated by molecular dynamics simulations based on distorted plastic crystal model
    Intermetallics, Volume 16, Issue 6, June 2008, Pages 819-826
  • H. Suzuki, H. Matsubara, J. Kishino and T. Kondoh
    Simulation of Surface and Grain Boundary Properties of Alimina by Molecular Dynamics Method
    Journal of the Ceramic Society of Japan, 106[12], 1215-1222(1998)
  • H. Toriumi, M. Yoshida, M. Mikami, M. Takeuchi and A. Mochizuki
    Computer Simuration of an Antiferroelectric Liquid Crystalline Molecule: The Origin of Bent Structure Formation and the Molecular Packing Property of MHPOBC in Crystalline Phase
    J. Phys. Chem., Vol. 100, No. 37(1996)
  • H. Toriumi, M. Yoshida, N. Kamiya and M. Takeuchi
    Molecular Dynamics Simulation of an Antiferroelectric Liquid Crystalline Molecule MHPOBC: Conformational Transition in Smectic Phases
    Mol. Cryst. Liq. Cryst.,Vol.402, pp. 31/[267]-42/[278],(2003)
  • Hideaki Matsubara
    Computer simulations for the design of microstructural developments in ceramics
    Computational Materials Science, Volume 14, Issues 1-4, February 1999, Pages 125-128
  • K. Matsunaga and H. Matsubara
    Molecular Orbital Calculations on Atomic Structures of Si-Based Covalent Amorphous Ceramics
    Mat. Res. Soc. Symp. Proc. Vol. 538(1999)Materials Research Society
  • K. Matsunaga, S. Ii, C. Iwamoto, T. Yamamoto and Y. Ikuhara
    In situ observation of crack propagation in magnesium oxide ceramics
    Nanotechnology 15(2004)S376-S381
  • K. Matsunaga, Y. Iwamoto, C. A. J. Fisher and H. Matsubara
    Molecular Dynamics Study of Atomic Structures in Amorphous Si-C-N Ceramics
    Journal of the Ceramic Society of Japan, 107[11], 1025-1031(1999)
  • M. Nakamura, H. Fujioka, K. Ono, M. Takeuchi, T. Mitsui, M. Oshima
    Molecular dynamics simulation of III-V compound semiconductor growth with MBE
    Journal of Crystal Growth, Volume 209, Issues 2-3, February 2000, Pages 232-236
  • M. Takeuchi, Y. Masuda and S. Muto
    Classical Molecular Dynamics Method As A Tool For Studying Phase Transformations;
    Proceedings of the International Conference on Solid-Solid Phase Transformations ‘99(JIMIC-3) Edited by M, Koiwa, K. Otsuka and T. Miyazaki
    The Japan Institute of Metals, 1999.
  • M.Yoshiya, et al. Pertubed
    Molocular Dynamics for Calculating Thermal Conductivity of Zirconia
    Molecular Simulation Vol30(13-15) P953-961
  • R. Kojima, M. Susa
    Melting of thin γFe-C films having (100), (110) and (111) surfaces in terms of molecular dynamics simulation
    Science and Technology of Advanced Materials, Volume 5, Issues 5-6, September-November 2004, Pages 677-682
  • R. Kojima, M. Susa
    Second moment approximation of tight-binding potential for γFe applicable up to 1700 K
    Science and Technology of Advanced Materials, Volume 5, Issue 4, July 2004, Pages 497-502
  • R. Tarumi, A. Ogura, M. Shimojo, K. Takashima and Y. Higo
    Molecular Dynamics Simulation of Crystallization in an Amorphous Metal during Shear Deformation
    Jpn. J. Appl. Phys. Vol. 39(2000)pp. L611-L613
  • S. Ii, C. Iwamoto, K. Matsunaga, T. Yamamoto, Y. Ikuhara
    TEM in situ observation of fracture behavior in ceramic materials
    Applied Surface Science, Volume 241, Issues 1-2, 28 February 2005, Pages 68-74
  • S. Muto, Y. Masuda and M. Takeuchi
    Molecular Dynamics Study on Local Atomic Displacements Associated with Point Defects and Displacive Phase Transformations
    Materials Transactions, JIM, Vol. 40, No. 6(1999), pp. 514 to 521
  • Satoshi Kojima, Chao Hu
    Plastic deformation by synchronized rotation of nanolayers under high stress in metals
    Materials Science and Engineering: A, 489(1-2), 150-157
  • Shohei Arai, Manabu Togashi, Mariko Shiozawa, Yoshio Inoue, Minoru Sakurai
    Molecular dynamics simulation of the M intermediate of photoactive yellow protein in the crystalline state
    Chemical Physics Letters, Volume 414, Issues 1-3, 3 October 2005, Pages 230-233
  • T. Kurobori, K.Inabe, S. Aoshima, T. Itoh, M. Takeuchi and E. Radzhabov
    Time-resolved study and molecular dynamics simulation of defect centers in BaFX(X=Cl, Br) crystals
    Journal of Luminescence 87-89(2000)558-560
  • T. Kurobori, M. Liu, H. Tsunekawa, Y. Hirose and M. Takeuchi
    Molecular Dynamics Simulation of the Pressure-Induced Phase Transition In BaFCl
    Radiation Effects & Defects in Solids, 2002, Vol. 157, pp. 799-803
  • T. Kurobori, S. Kozake, T. Kawamoto and Y. Hirose
    Thermal Properties of BaFCl Crystals Simulated by Molecular Dynamics
    Jpn. J. Appl. Phys. Vol. 39(2000) pp. L537-L540, Part2, No. 6A(1 June 2000)
  • Takeo Oku, Masaki Kuno, Hidehiko Kitahara, Ichihito Narita
    Formation, atomic structures and properties of boron nitride and carbon nanocage fullerene materials
    International Journal of Inorganic Materials, Volume 3, Issue 7, November 2001, Pages 597-612
  • W. C. Lie, A. S. Acosta, H. Fujioka, T. Mano, T. Mitsui, M. Takeuchi, M. Oshima
    Theoretical study of embedded InAs quantum dots in GaAs
    Journal of Crystal Growth, Volume 229, Issues 1-4, July 2001, Pages 615-618
  • W.H. Qi, B.Y. Huang, M.P. Wang, F.X. Liu, Z.M. Yin
    Freezing of silver cluster and nanowire: A comparison study by molecular dynamics simulation
    Computational Materials Science, Volume 42, Issue 3, May 2008, Pages 517-524
  • Xue-jun ZHENG, Bo YANG, Zhe ZHU, Bo WU, Yu-liang MAO
    Kinetic Monte Carlo simulation of growth of BaTiO3 thin film via pulsed laser deposition
    Transactions of Nonferrous Metals Society of China, Volume 17, Issue 6, December 2007, Pages 1441-1446
  • Y. Kameda, M. Imano, M. Takeuchi, S. Suzuki, T. Usuki, O. Uemura
    Neutron diffraction and MD studies of LiBr hydrated melts
    Journal of Non-Crystalline Solids, Volumes 293-295, November 2001, Pages 600-606
  • Yoshikazu Suzuki, Tatsuki Ohji
    Anisotropic thermal expansion of calcium dialuminate (CaAl4O7) simulated by molecular dynamics
    Ceramics International, Volume 30, Issue 1, 2004, Pages 57-61
  • Yunmin Yang, Hiroaki Abe, Naoto Sekimura
    Behavior of Frank-loops under stress environment
    Physics Letters A, Volume 315, Issues 3-4, 25 August 2003, Pages 293-300
  • Yutaka Maniwa, Kazuyuki Matsuda, Haruka Kyakuno, Syunsuke Ogasawara, Toshihide Hibi, Hiroaki Kadowaki, Shinzo Suzuki, Yohji Achiba and Hiromichi Kataura
    Water-filled single-wall carbon nanotubes as molecular nanovalves
    Nature Materials, Volume 6, Issue 2, February 2007, Pages 135-141
  • Zhi-qiang Li, K. Ohno, Y. Kawazoe, M. Mikami, Y. Masuda
    Energetics and structures of small benzene clusters Z.-q. Li et al./Computational Materials Science 4(1995)241-248
    The list includes publications from SCIGRESS and its predecessors CAChe and Materials Explorer.
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