共 50 条
- [33] Ab-initio investigation of crystal structure and pressure induced phase transition in ThO2 and PuO2 MATERIALS TODAY COMMUNICATIONS, 2021, 28
- [34] THE CRYSTAL-STRUCTURE OF TRIPHENDIOXAZINE AS SOLVED BY A NEW AB-INITIO METHOD UTILIZING HIGH-RESOLUTION POWDER DIFFRACTION AND COMPUTATIONAL CHEMISTRY TECHNIQUES MOLECULAR CRYSTALS AND LIQUID CRYSTALS SCIENCE AND TECHNOLOGY SECTION A-MOLECULAR CRYSTALS AND LIQUID CRYSTALS, 1994, 248 : 277 - 289
- [35] CRYSTAL-STRUCTURE DETERMINATION OF C3CL3+ALCL4- AND AB-INITIO STUDIES OF THE STRUCTURE AND VIBRATIONAL-SPECTRUM OF THE TRICHLOROCYCLOPROPENIUM CATION JOURNAL OF THE CHEMICAL SOCIETY-FARADAY TRANSACTIONS, 1993, 89 (19): : 3597 - 3601
- [36] SYNTHESIS AND CRYSTAL-STRUCTURE OF LI8BI2PDO10 DETERMINED AB-INITIO FROM X-RAY-POWDER DIFFRACTION DATA EUROPEAN JOURNAL OF SOLID STATE AND INORGANIC CHEMISTRY, 1993, 30 (06): : 689 - 698
- [37] CRYSTAL-STRUCTURE OF COLCHICINE - NEW APPLICATION OF MAGIC INTEGERS TO MULTIPLE-SOLUTION DIRECT METHODS ACTA CRYSTALLOGRAPHICA SECTION B-STRUCTURAL SCIENCE, 1978, 34 (FEB): : 578 - 584
- [38] AB-INITIO STUDIES ON (CH2)N BRIDGED BITHIOPHENES .2. STRUCTURE AND VIBRATIONAL-SPECTRA OF CYCLOHEPTABITHIOPHENE JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, 1994, 112 (2-3): : 139 - 155
- [40] Transferable ab initio intermolecular potentials. 2. Validation and application to crystal structure prediction JOURNAL OF PHYSICAL CHEMISTRY A, 1999, 103 (48): : 9883 - 9890