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 1||Learning the operation method for performing molecular simulation and setting of the calculation seems difficult.|
|Resolution 1||Anyone can easily use the calculation feature with a simple UI that does not require complicated operations.|
|Problem 2||Want to utilize not only experimental data but also computational data supporting theory.|
|Resolution 2||Calculations based on various theories can be easily performed and can be used for hypothesis construction and writing paper.|
|Problem 3||Want to try an efficient approach without spending efforts and time in searching for new materials.|
|Resolution 3||Results can be predicted on a calculator before conducting the experiment, which results in improving efficiency and accuracy.|
|Problem 4||Want to use molecular simulation, but software operation is difficult to learn.|
|Resolution 4||Our clients can outsource the calculation to Fujitsu's experts.|
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
- Kyushu University
- Kyoto University
- Nihon University
- Chitose Institute of Science and Technology
- Hosei University
- Yamagata University
- Kagoshima University
- and more
* Includes SCIGRESS related products.
Wide range of applications
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.
Molecular mechanics, ab initio molecular orbital method, semi-empirical molecular orbital method, density functional theory, molecular dynamics, first-principles calculation
|Windows version||OS : 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
For prices, Please contact us.
Separately, educational institutions price are also available.
Installation and support costs will be estimated separately.
- 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 calixpyrroles 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, 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/-42/,(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
- 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, 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.