產品目錄

專門作密度泛函計算的軟體。ADF基於密度泛函理論(DFT)，主要應用於量子化學計算。廣泛應用於醫藥化學，材料學等研究及應用領域。特別應用於同類和異類催化，無機化學，重元素化學，生物化學及多種光譜學。包括分子ADF程式，週期結構程式BAND（專門用於計算週期性體系（晶體，聚合物等））和圖形用戶介面程式ADF-GUI可以在圖形介面下創建ADF計算任務和圖形顯示結果。     Key Benefits of ADF Relativity: ZORA scalar relativistic and spin-orbit coupling All-electron basis sets for Z=1-118: no artifacts from ECPs Spectroscopy: NMR, UV/Vis, IR, Raman, X-ray, ESR, CD, Mössbauer, ... Many chemical analysis tools: fragments, energy decomposition, ETS-NOCV, (P)DOS, AIM, ELF, NCI, SEDD, NBO XC functionals: GGA, (range separated) hybrid, (hybrid)metaGGA, dispersion-corrected (D3-BJ, dDsC), model xc Environment: solvation (COSMO, 3D-RISM, SCRF, FDE), proteins (QM/MM, QUILD), nano-particles (DIM/QM) Modeling organic elctronics: charge mobility (transfer integral, NEGF), phosphorescence lifetimes Scripting to prepare & analyze multiple jobs, PyMD for complex MD jobs Robust SCF and geometry optimization algorithms; excited state optimization with TDDFT Efficiently parallelized with linear scaling techniques   更新介紹  Spectroscopy Excited state geometry optimizations icw COSMO Excited state geometry optimizations for RS hybrids icw XCFUN, like CAMY-B3LYP Transport properties probability of a charge recombination process with TRANSFERINTEGRALS Analysis excitation energies: charge-transfer descriptors excitation energies: SFO analysis NBO6 update more analysis options for eXcited Constrained DFT (XCDFT) real-space bond energy decomposition (interacting quantum atoms, IQA) bond energy analysis in which all virtual orbitals are removed from the fragments to study the electrostatic effect if one places fragments together to study the electron pair bonding in case of two open shell fragments Accuracy and performance Parallelization CDFT Parallelization LFDFT RI-HartreeFock scheme is made default, relevant for (RS) hybrid calculations Default settings changed RI-HartreeFock scheme is made default, relevant for (RS) hybrid calculations pdb2adf: default changes to NEWQMMM input generation Input handling Strict parsing Some keywords changed DEFINE key removed

AOMix   AOMix為一套專門為分子軌道(Molecular Orbital)研究者設計的專業軟體，使用介面人性化、容易上手。量子化學研究的一個重要過程即為從定性上闡述結果，這套軟體開發正是為了用於分析分子體系的化學鍵性，以及追蹤處於電子激發狀態的電子密度分佈的改變。   AOMix能在分子或原子中，以組成的化學片段的方式來計算分子軌道(Molecular Orbital)成分，並可以進階設定不同的片段：原子、原子群、原子軌道、片段分子軌道、原子軌道群等。並可以自動處理多種量子化學套裝軟體的輸出文件，也可以使用重疊布居、兩中心、三中心鍵級、電荷分解分析、CDA以及濃縮的Fukui函數，允許使用者分析體系的化學結構。 Site License   Site License 使用對象為一般大專院校、研究實驗室、公司行號等，購買對象可在機構內，容許無上限的使用者連線使用。

ChemWindow 軟體主要功能是能繪出各種結構和形狀的化學分子結構式及化學圖形，具有其它繪圖軟體所不具備的化學分子圖形編輯功能。 ChemWindow 版提供完整的、統一的系統，讓您可以繪製、修改、儲存、搜索和檢索的化學結構和其他有關資料。現在，研究人員將可以把所有數據和軟件解決方案結合在一起，包含了： 結構繪圖及報告 化學資訊管理 數據搜索與分析   如何工作 ChemWindow 具有的友好使用者介面和便利的切換功能，使得其資料可共用於各軟體之間，並而無需離開主介面或打開另一個程式。也就是多重任務進行邏輯分組的“工具箱”。因為所有工具都坐落在單一、整合的環境中，使用這個系統，將會節省時間和提高工作流程。該軟體在繪製化學專業圖形方面使用方便且功能強大，可免去許多人工手繪化學分子圖形之苦，為日常的教學和科研帶來許多方便，該軟體與Microsoft Word、Power Point 等軟體搭配使用，可出色地完成一般化學科技論文的編印及製作出漂亮的專業幻燈片，為化學工作者帶來極大便利。

ChemDraw 優秀的化學生物軟體 集強大的應用功能於一身，為您提供優秀的化學生物輔助系統，您的研究工作將達到一個新的高度 可以快速、有效、準確地使用豐富的生物模板繪圖，編輯出引人注目化學圖形。 可以建立和編輯各類分子式、方程式、結構式、立體圖形、對稱圖形、軌道等，並能對圖形進行翻轉、旋轉、縮放、儲存、複製、貼上等多種操作。 提高了數據的準確性，能預測性能、產生光譜、構建正確的IUPAC名稱、計算化學計量。 更快、更準確的搜索，讓您花更少的時間搜索結果，以創造更多科學研究時間。 ChemDraw 是世界領先的科學繪圖程式。它易於使用，擁有高品質的輸出、強大的化學情報，這一套豐富的生物工具使得數十萬的用戶受益。最新版本所涉及的範圍包括化學作圖、分子模型生成、化學資料庫資訊管理等，並附有線上功能表和多頁檔特點演示，增加 ChemNMR、光譜 化學工具等功能。包括Struct⇔Name、ChemDraw / Excel和ChemNMR。它能從化學名稱建立正確的立體化學結構，並為此結構得到準確的IUPAC名稱。除此，它還能利用原子與光譜間的直接相關性， 從ChemDraw結構來估計核磁共振(NMR)光譜。此ChemDraw ActiveX /插件會在您的瀏覽器上添加”化學情報”功能，可用於查詢數據庫並顯示訊息。 最新版 ChemOffice®Professional18 Suite 全新推出 ChemDraw / Reaxys集成: PerkinElmer and Elsevier have established a partnership to provide you with new and unique ways to improve your Research productivity. It is now possible to draw a molecule or a reaction in ChemDraw, and initiate a structure search into Reaxys. You can also choose to use ChemDraw JS as a drawing editor when you use the online Reaxys website. 共享單體庫: Thanks to the new add-in architecture in ChemDraw, you can now explore chemical properties or supplier information for a given molecule by looking up and retrieving information directly from ChemACX.com, PerkinElmer’s database of over 10M commercially available compounds, and quickly paste structures back into the canvas. This feature is also available through Signals Notebook Individual Edition. 增強型熱鍵: If you are into HELM notation (for peptides, nucleic acids, ADCs etc.) you now have the possibility to connect to different libraries of monomers and manage and curate the content of those libraries. One of the default libraries available (“PerkinElmer”) is the public library from monomer.org. 促進化學結構粘貼: Building off of the powerful hotkeys already enabled within the application, we have enhanced this capability so now you can truly create molecules and reactions as fast as you can type. Facilitated chemical structure pasting: ChemDraw now supports a simplifed, more direct pasting of CDXML and other text formats like SMILES, Mol, InChi, and HELM as a structure using the Edit>Paste (Ctrl+V) menu option, with plain text in the clipboard. You can also copy/paste to and from ChemDraw JS, ChemDraw and MS Office embedded ChemDraw documents without loss of chemical information (requires browser-specific clipboard extension, Windows only). HELM編輯: Following the HELM standard, developed by the Pistoia Alliance for the rapid transfer of biomolecules, w...

CRYSTAL CRYSTAL是研究固態晶體結構的計算軟體，可以用來研究分子、多聚物、表面和晶體的物理性質和化學性質。 例如：幾何結構、振動性質、電子態結構、磁學性質、介電性質、彈性等。自1988年第一個版本以來，CRYSTAL發布了92、95、98、03、06、09六個版本。 CRYSTAL程序使用Hartree-Fock、密度泛函或各種混合近似方法計算週期體系的電子態結構，所用的周期體系的Bloch函數用以原子為中心的高斯函數的線性組合展開。 程序還使用了屏蔽技術以充分利用實空間的局域化特性。 程序使用全電子基組或者價電子基組（有效核勢）進行限制性閉殼層，限制性開殼層，或者非限制性計算。 程序可以正確處理空間對稱性（230個空間群，80個平面群，99個柱形群，45個點群）。 點群對稱性與平移對稱性可以在分子體系上兼容。 CRYSTAL的輸入工具可以從三維晶體結構產生層狀結構（二維體系）或者團簇（零維體系），創建缺陷體系的超晶胞，還可以從一個單層結構（二維體系）創建納米管（一維體系）。 更新介紹 mplementation of the DIIS convergence accelerator (set as a default) for the SCF and CPHF/KS (first- and second-order) self-consistent procedures Implementation of a fully-automated scheme for the evaluation of volume-dependent thermal properties through the Quasi-harmonic Approximation (QHA). Lattice thermal expansion (isotropic and anisotropic), constant-pressure thermodynamic properties, P-V-T equation-of-state, Gruneisen parameters, thermal dependence of the bulk modulus (isothermal and adiabatic) are computed; Implementation of Grimme’s -D3 correction of DFT for dispersive interactions (including both two- and three-body terms) with all default parameters stored internally in the code (not to be given by input). Implementation of the Grimme’s geometrical CounterPoise (gCP) empirical correction to remove the BSSE Composite methods for molecular crystals, namely: HF-3c and PBEh-3c Implementation of new range-separated hybrid functionals based on the ITYH scheme: LC-BLYP, SC-BLYP, CAM-B3LYP Extension of the CPHF/KS module to some range-separated hybrids, namely: wB97, wB97-X, LC-BLYP, SC-BLYP, CAM-B3LYP, RSHXLDA Automated implementation of self-consistent hybrid functionals Possibility of fractional charge and spin Hirshfeld-I partitioning scheme for the electron charge density Dynamic first hyper-polarizability (Second Harmonic Generation and Pockels tensors) Extension of the calculation of the second hyper-polarizability to open-shell systems when using LDA and GGA functionals Vibrational contribution to first hyper-polarizability Calculation of the elastic tensor under hydrostatic pressure; complete directional analysis of elastic wave velocities through merge of the AWESOME code Analytical piezoelectric tensor through a CPHF/KS approach Nuclear-relaxation contribution to elastic and piezoelectric tensors through the evaluation of the "internal-strain" tensor Calculation of the Piezo-optic tensor Total and projected vibrational density-of-states (VDOS); Neutron-weighted VDOS for Inelastic Neutron Scattering (INS) Evaluation of the spin-contamination Restored...

CrystalMaker 是可視化晶體和分子結構的最有效方式。它的交互式設計讓您“see the wood for the trees”，並建立您對複雜材料的視覺理解。CrystalMaker超越了傳統的晶體學軟件，讓您可以使用可旋轉的動畫創建動態可視化。能量建模工具可讓您設計和放鬆新結構，預測其振動特性，並探索它們如何與其他材料相互作用。 探索奧妙的晶體世界 從金屬到沸石、苯環到蛋白質：CrystalMaker是最方便的一套分子建模工具，用以建構、視覺化、並了解晶體與分子結構。  快速建構晶體與分子模型 CrystalMaker內建的對稱性演算，助您跨越晶體學的艱澀，由程式自動生成所有的鍵結與多面體。 分子建構更為簡單：點擊滑鼠，自行加入原子與鍵結；使用程式中的"Relax"指令做熱力學演算，以最適化您建構的分子結構。 動畫化 CrystalMaker是第一個突破靜態結構框架、以動畫方式呈現結構變化的化學繪圖軟體。拖曳複數檔案進視窗、依時間軸排列它們的順序，即可存成影片。 更新介紹  Faster Hide Stranded Atoms. The Hide Stranded Atoms command is now considerably faster thanks to faster memory access and an optimized algorithm. Improved Merge Sites Option. It is now possible to merge all sites whose atoms lie within a specified distance. This option is available currently via the Transform > Unit Cell > Collapse Supercell command - the difference being that one can now specify a regular cell (1 × 1 × 1) instead of a supercell. An additional improvement is that this command now executes a series of cycles, resulting in more effective merging of close sites. Help & Tutorials. A new popover button has been added to the "Demo" and "Registration windows, providing direct access to the Tutorials, User's Guide and Video Tour. The displayed popover also emphasizes the fact that full-featured support is already included within the program, does not need to be separately downloaded, and is readily accessed via a handy "Help" menu (!). Miscellaneous. This version includes miscellaneous fixes. Added the ability to read CIF files with empty symmetry cards. Resolved some issues with "list view" in the Elements Preferences pane. Fixed a display glitch with stylized ("2D") bonds, where the bond outline was not correctly updated for depth fading. The Info Inspector now correctly shows angles for triclinic crystals. Added a special workaround to allow non-standard DL_POLY "HISTORY" files to be loaded. Such files deviate from the file format by having different numbers of atoms in each structure, contrary to the file header instructions. Crystal Coordination output files now correctly include all sites.

Diamond 軟體的開發公司 Crystal Impact Gbr，成立於 1997年，其成立的目的是要開發優質的化學軟體；即使不是專家的使用者都能上手。Diamond 主要具有以下功能：晶體結構的求解、視覺化、材料資料庫和材料設計。全球有五十個國家以上的化學家和材料科學家（包含學術界和產業界）都在使用Diamond 來決定、視覺化和了解他們所在研究的化合物。 Diamond 是 Windows平台上用來觀察和繪製晶體結構的軟體，能處理的資料容量高、功能多（從開始的分子產生到複雜的無機結構）。Diamond 是分子、固體化學、表面和材料學家不可或缺的工具。   特色 Automatic and batch structure picture creation "Auto Picture Creator" docking pane automatically applies changes in building options, picture design and viewing direction directly to the structure picture.     Definition and application of "design schemes" (style sheets)  Enhanced automatic structure picture creation     "Building schemes" (in Diamond 3 called "Auto-Build") and "Picture Creation Assistant" extended for packing diagram, and contact and H-bond options       Enhanced productivity   "Grab mode": New mode for more intuitive rotation, shifting or zooming during exploration of a crystal or molecular structure     Neighbouring preview of atoms and molecules around the atom (bond, molecule) under mouse cursor     Several options to use the mouse wheel to change properties (enlargement factor, zoom in/out, change atom radii) or to change surroundings (blow up polyhedra, expand molecule cluster, etc.)     Improved evaluation of bonding spheres (connectivity)     "Atomic environment" as additional (optional) criterion when filling a coordination sphere or adding coordination polyhedra     Determination of atom site environments basing upon Dirichlet domains (Voronoi polyhedra)     Acceleration of structure picture drawing. Anti-aliasing.     Improved selection of objects from the structure picture (additive/subtractive selection)     Selection filter for object types to avoid inadvertent matching of wrong objects     Atom design can be assigned to individual sites (rather than to atom groups only)   Extended functionality for molecules and polymers     Packing diagram: Several options to create (cell range, sphere, slab, or slice of molecules) and how far to include molecules     Connectivity dialog: Additional pages to define non-bonding contacts and forimproved handling of H-bonds     Connection parameters, usually imported from "_geom_bond_xxx", "_geom_contact_xxx", and "_geom_hbond_xxx" loops in CIF     Improved function to complete molecular fragments. New dialog to generate (symmetry-equivalent) molecules.&...

GAUSSIAN 是一個量子化學軟體，它是目前應用最廣泛的計算化學軟體之一，其代碼最初由理論化學家、1998年諾貝爾化學獎得主約翰·波普爵士編寫，其名稱來自於波普在軟體中所使用的高斯型基組。使用高斯型基組是波普為簡化計算過程縮短計算時間所引入的一項重要近似。Gaussian軟體的出現降低了量子化學計算的門檻，使得從頭計算方法可以廣泛使用，從而極大地推動了其在方法學上的進展。 基本功能 可用來預測氣相和液相條件下，分子和化學反應的許多性質，包括：分子的能量和結構；過渡態的能量和結構；振動頻率；紅外和拉曼光譜（包括預共振拉曼）；熱化學性質；成鍵和化學反應能量；化學反應路徑；分子軌道；原子電荷；電多極矩；NMR 遮罩和磁化係數；自旋-自旋耦合常數；振動圓二色性強度；電子圓二色性強度；g張量和超精細光譜的其他張量；光性；振動-轉動耦合；非諧性的振動分析和振動-轉動耦合；電子親和能和電離勢；極化和超極化率（靜態的和含頻的）；各向異性超精細耦合常數；靜電勢和電子密度。 基本演算法 可對任何一般收縮的gaussian 函數計算單電子和雙電子積分。這些基函數可以是笛卡爾高斯函數或純角動量函數，並且有多種基組存儲於程式中，可以通過名稱調用。積分可儲存在記憶體和外接記憶體上，或在用到時重新計算。對於確定類型的計算，計算的花費可以使用快速多極方法(FMM)和稀疏矩陣技術實現線性化。將原子軌道(AO)積分轉換成分子軌道基的計算，可用的方法有“in-core”（將AO 積分全部存在記憶體裏），“直接”（不需儲存積分），“半直接”（用磁片儲存部分積分），或“傳統”方法（把所有AO 積分儲存在磁片上）。使用密度擬合，加速純DFT計算的庫侖部分。數值求積分，計算DFT的XC能量及其微分。  更新介紹 New Modeling Capabilities [REV B] Static Raman intensities can be computed for excited states at the CIS and TD levels of theory. TD Freq=Raman computes the polarizability by numerical differentiation with respect to an electric field, so the cost of Freq=Raman for these methods is 7x that of the frequencies without Raman intensities. TD-DFT analytic second derivatives for predicting vibrational frequencies/IR and Raman spectra and performing transition state optimizations and IRC calculations for excited states. EOMCC analytic gradients for performing geometry optimizations. Anharmonic vibrational analysis for VCD and ROA spectra: see Freq=Anharmonic. Vibronic spectra and intensities: see Freq=FCHT and related options. Resonance Raman spectra: see Freq=ReadFCHT. New DFT functionals: M08HX, MN15, MN15L, PW6B95, PW6B95D3. New double-hybrid methods: DSDPBEP86, PBE0DH and PBEQIDH. PM7 semi-empirical method. Ciofini excited state charge transfer diagnostic: see Pop=DCT. The EOMCC solvation interaction models of Caricato: see SCRF=PTED. Generalized internal coordinates, a facility which allows arbitrary redundant internal coordinates to be defined and used for optimization constraints and other purposes. See Geom=GIC and GIC Info. Performance Enhancements NVIDIA K40, K80 and P100 (Pascal) GPUs are supported under Linux for Hartree-Fock and DFT calculations; P100 support is new with [REV B] which also provides performance improvements for all GPU types. S...

HSC Chemistry 熱力學模擬軟體 專業化學計算 熱力學模擬工具 化學反應及平衡計算   HSC Chemistry 是受歡迎的通用流程模擬、熱化學軟體。HSC 設計用於各種化學反應和平衡的計算以及過程模擬。 HSC 軟體讓傳統熱力學計算速度更快，容易在電腦上進行計算。HSC 具有廣泛的科學教育、工業和研究應用。對開發新的化學過程和改進熱化學計算非常實用，因此，HSC 也是化工實習和研究大學有用的工具。 過去熱力學數據書籍和科學期刊上的論文的熱力學計算、實驗或數據評估已經利用了一些軟體功能。其他更困難的搜索階段和複雜的計算都使得該計算過程相當耗時。但 HSC 提供了在平衡研究化學系統上不同變量強大的計算方法。HSC 也使得不同工料熱量和物料平衡計算變得更容易許多。對 EH-pH 值圖表選項還提供了研究不同材料的溶解和腐蝕行為的方式。​ 更新介紹 - Copy – pasting of units with models included in SIM. - Log viewer warning filtering in SIM. - Neural Networks linking to process models included in SIM. - OpenLCA life cycle analysis interface added to SIM. - Reactions (Hydro) Unit updated in SIM: Aqua enthalpy corrections and pressure corrections added, more variables available, copy chemical reactions from existing units. - Improved mass balancing algorithm capable of reconciliating streams also with partially missing assays. - Possibility to apply constraints to equilibrium calculations in GEM.

Hyperchem 是一款以高品質、靈活易操作而聞名的分子類比軟體。HyperChem 是複雜分子模型的建立環境，它以品質、彈性和容易使用著稱。HyperChem 以3D的圖形和動畫來顯示量子化學的計算、分子力學和力學。比起其他應用程式，HyperChem 有更多建立分子模型的工具。通過3D對量子化學計算，分子力學及動力學進行模擬。Hyperchem為您提供比其他Windows軟體更多的類比工具：圖形介面，半經驗計算方法（AM1，PM3等），UHF，RHF和密度泛函。可進行單點能，幾何優化，分子軌道分析，蒙特卡羅和分子力學計算，預測可見-紫外光譜。  HyperChem Release 8.0 incorporates even more powerful computational chemistry tools than ever before, as well as supporting multiple third-party applications. Its drawing and rendering capabilities and ease of use are standards for the industry.  In spite of the fact that HyperChem has extensive and elegant number crunching capabilities, it can’t be all things to all computational chemists. With Release 8, an effort to enable HyperChem as a universal component in computational chemistry begins. Release 8 includes an interface to six third-party packages that are in common use in computational chemistry. None of these packages includes a native graphical user interface. Each benefits from the capabilities of HyperChem and each set of users now has capabilities never imagined before. Now PC Gamess, WinGamess, PQS, Q-Chem, Gaussian, and Mopac2007 can all be transparently executed by HyperChem. Now each of these can act as a computational engine for HyperChem. They add to the large number of native omputational engines already in HyperChem, such as HyperGauss, HyperDFT, etc. The world just got easier.

LaboTex 軟體是複雜和詳細地分析晶體紋理的 Windows 工具。這個軟體界面友好，在取向分佈函數（ODF）， 極圖（PFs）和逆極圖（IPFs）這些不同的計算和圖形分析中表現卓越。              利用 ghost 校正的 ADC 方法進行 ODF 計算； 在強質地物質極圖取向分佈函數的重繪中，通過比較幾種方法， F.Caleyo 、 T.Baudin 、 MHMathon 以及R.Penelle 有如下觀點：“通過檢驗每一種方法的優點和缺點，在當今情形下，我們得知離散迭代的方法（ ADC和 WIMV ）能更好地適用於紋理函數的重繪。而比較這兩種離散的方法，有證據表明， ADC 方法無論在實驗還是人造紋理函數的重繪上，考慮到整個紋理，都更精確。” —Eur.Phys.J.AP15(2001), P85-9 。      ODF 從系列誤差的截取中解放出來 ODF 用兩種實驗數據類型計算：        ◆ 極圖；        ◆ 系列個人取向。 在線定性和定量紋理分析； 在寬泛的網格單元中，進行 ODF 、 PF 以及 IPF 數據的測量、計算和表達； 所有對稱樣本的紋理分析；​​​​​        所有對稱晶格類型物質的紋理分析； ODFs 、 PFs 以及 IPFs 的二維和三維圖形表達； 簡單的在線取向確定，給出它的參數歐拉角度和米勒指數； 附加極圖和逆極圖的創造； 實驗極圖的旋轉和對稱變換； 以 ASCII 文件形式，輸出 ODF 、 PF 以及 IPF ； 通過剪貼板把圖形目標傳給其它的 Windows 應用程序，或者以位圖形式（ BMP 、 TIF 格式）輸出二維和三維圖像； 針對用戶，對稱操作，工程，樣本以及任務，進行數據管理與結果採集； 光纖紋理分析； ODF 模型。              

Solo 是一套獨立的軟體，它可以讓使用者在點擊的環境下呈現PLS、PCA和其他各種多變的分析，包括了主要的PLS_Toolbox圖表式使用者介面，是MATLAB所沒具備的！  Solo提供一個管理快速和資料分析、編寫及使用模型和結果翻譯的圖表式介面。資料可以從各式各樣的檔案類型輸入，而且迅速的集合到DataSet Object，只要一集合到DataSet object，使用者就可以很輕易的管理標註、axis scales和分類，並且可以在一個點擊動作下就可以將資料加分析裡或從裡面移除。  我們的集成的建模指南獲得大量的分析和預處理技術提供新手和專家用戶適當的 GUI環境，一致獲得好評。 Solo提供的圖形界面可快速管理和分析數據，作者和應用模型，並解釋結果。