NEW OPTIMAL STRATEGIES FOR ABINITIO QUANTUM CHEMICAL CALCULATIONS ON LARGE DRUGS, CARCINOGENS, TERATOGENS AND BIOMOLECULES

被引:0
|
作者
KAUFMAN, JJ
POPKIE, HE
HARIHARAN, PC
机构
[1] JOHNS HOPKINS UNIV,DEPT ANESTHESIOL,BALTIMORE,MD 21205
[2] JOHNS HOPKINS UNIV,DEPT CHEM,BALTIMORE,MD 21205
关键词
D O I
暂无
中图分类号
O6 [化学];
学科分类号
0703 ;
摘要
引用
收藏
页码:49 / 49
页数:1
相关论文
共 50 条
  • [41] NANOVIBR: Parallel codes for semiempirical quantum chemical and harmonic vibration large-scale calculations
    Berzigiyarov, PK
    Zayets, VA
    Ginzburg, IY
    Razumov, VF
    Sheka, EF
    INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 2004, 96 (02) : 73 - 79
  • [42] Quantum Calculations in Solution for Large to Very Large Molecules: A New Linear Scaling QM/Continuum Approach
    Lipparini, Filippo
    Lagardere, Louis
    Scalmani, Giovanni
    Stamm, Benjamin
    Cances, Eric
    Maday, Yvon
    Piquemal, Jean-Philip
    Frisch, Michael J.
    Mennucci, Benedetta
    JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 2014, 5 (06): : 953 - 958
  • [43] Enthalpies of formation of nitromethane and nitrobenzene: New experiments vs. quantum chemical calculations
    Verevkin, Sergey P.
    Emel'yanenko, Vladimir N.
    Diky, Vladimir
    Dorofeeva, Olga V.
    JOURNAL OF CHEMICAL THERMODYNAMICS, 2014, 73 : 163 - 170
  • [44] Molcas 8: New capabilities for multiconfigurational quantum chemical calculations across the periodic table
    Aquilante, Francesco
    Autschbach, Jochen
    Carlson, Rebecca K.
    Chibotaru, Liviu F.
    Delcey, Mickael G.
    De Vico, Luca
    Galvan, Ignacio Fdez
    Ferre, Nicolas
    Frutos, Luis Manuel
    Gagliardi, Laura
    Garavelli, Marco
    Giussani, Angelo
    Hoyer, Chad E.
    Li Manni, Giovanni
    Lischka, Hans
    Ma, Dongxia
    Malmqvist, Per Ake
    Mueller, Thomas
    Nenov, Artur
    Olivucci, Massimo
    Pedersen, Thomas Bondo
    Peng, Daoling
    Plasser, Felix
    Pritchard, Ben
    Reiher, Markus
    Rivalta, Ivan
    Schapiro, Igor
    Segarra-Marti, Javier
    Stenrup, Michael
    Truhlar, Donald G.
    Ungur, Liviu
    Valentini, Alessio
    Vancoillie, Steven
    Veryazov, Valera
    Vysotskiy, Victor P.
    Weingart, Oliver
    Zapata, Felipe
    Lindh, Roland
    JOURNAL OF COMPUTATIONAL CHEMISTRY, 2016, 37 (05) : 506 - 541
  • [45] A NEW COMPUTATIONAL STRATEGY FOR ABINITIO MRD CI CALCULATIONS FOR BREAKING A CHEMICAL-BOND IN A MOLECULE IN A CRYSTAL OR OTHER SOLID ENVIRONMENT
    KAUFMAN, JJ
    ROSZAK, S
    HARIHARAN, PC
    KEEGSTRA, PB
    COMPUTERS & CHEMISTRY, 1989, 13 (02): : 141 - 148
  • [46] Structural and spectroscopic characterization of large boron heterocyclic radicals: Matrix infrared spectroscopy and quantum chemical calculations
    Xu, Jiaping
    Dai, Chuan-Ming
    Xu, Xin
    Jian, Jiwen
    SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY, 2024, 305
  • [47] MD simulation/Quantum chemical calculations and experimental studies of Ranunculus bulbosus biomolecules impact on the mild steel dissolution reduction in a destructive acidic liquid
    Shahini, M. H.
    Keramatinia, Motahhare
    Ramezanzadeh, Mohammad
    Guo, Lei
    Ramezanzadeh, Bahram
    JOURNAL OF MOLECULAR LIQUIDS, 2022, 355
  • [48] Quantum monte carlo for large chemical systems: Implementing efficient strategies for petascale platforms and beyond
    Scemama, Anthony
    Caffarel, Michel
    Oseret, Emmanuel
    Jalby, William
    JOURNAL OF COMPUTATIONAL CHEMISTRY, 2013, 34 (11) : 938 - 951
  • [49] ABINITIO QUANTUM-MECHANICAL CALCULATIONS OF NMR CHEMICAL-SHIFTS IN NUCLEIC-ACIDS CONSTITUENTS .3. CHEMICAL-SHIFT VARIATIONS DUE TO BASE STACKING
    GIESSNERPRETTRE, C
    JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS, 1986, 4 (01): : 99 - 110
  • [50] MOLECULAR CALCULATIONS WITH THE NON-EMPIRICAL ABINITIO MODPOT VRDDO, AND MODPOT/VRDDO PROCEDURES .15. QUANTUM CHEMICAL CALCULATIONS FOR UNDERSTANDING AND PREDICTING TOXICITY .1. ABINITIO MODPOT/VRDDO CALCULATIONS AND ELECTROSTATIC MOLECULAR-POTENTIAL CONTOUR MAPS OF ORGANO-PHOSPHORUS ANTICHOLINESTERASES
    HARIHARAN, PC
    LEWCHENKO, V
    KOSKI, WS
    KAUFMAN, JJ
    INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 1982, : 259 - 274