COMP 21-Effects of the crystal environment on potential energy surfaces for proton transfer in aspirin

被引：0
|
作者：
Francl, Michelle M. [1 ]
Wampole, Matthew [1 ]
机构：
[1] Bryn Mawr Coll, Dept Chem, Bryn Mawr, PA 19010 USA
来源：
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY | 2008年 / 235卷
关键词：
D O I：
暂无
中图分类号：
O6 [化学];
学科分类号：
0703 ;
摘要：
21-COMP
引用
收藏
页数：1
相关论文
共 50 条
  • [1] Potential energy surfaces of hydrogen transfer in a molecular crystal
    Tikhomirov, VA
    Sudakov, AV
    Bazilevskii, MV
    Trakhtenberg, LI
    ZHURNAL FIZICHESKOI KHIMII, 1999, 73 (02): : 332 - 337
  • [2] Potential energy surfaces of unusual double proton transfer reactions
    Rauhut, G
    Schweiger, S
    HIGH PERFORMANCE COMPUTING IN SCIENCE AND ENGINEERING '04, 2004, : 323 - 331
  • [3] Representation of potential energy surfaces by discrete polynomials: proton transfer in malonaldehyde
    Aquilanti, V
    Capecchi, G
    Cavalli, S
    Adamo, C
    Barone, V
    PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2000, 2 (18) : 4095 - 4103
  • [4] Energy barrier of proton transfer at ice surfaces
    Moon, Eui-Seong
    Yoon, Jinha
    Kang, Heon
    JOURNAL OF CHEMICAL PHYSICS, 2010, 133 (04):
  • [5] Potential energy profile of polymorphic transformation in aspirin crystal
    Obata, Shigeaki
    Goto, Hitoshi
    ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2012, 243
  • [6] ABINITIO SCF CALCULATIONS OF POTENTIAL-ENERGY SURFACES FOR THE PROTON-TRANSFER IN A FORMAMIDE DIMER
    KONG, YS
    JHON, MS
    BULLETIN OF THE KOREAN CHEMICAL SOCIETY, 1991, 12 (01) : 22 - 26
  • [7] Ab initio model study on acetylcholinesterase catalysis: potential energy surfaces of the proton transfer reactions
    Tachikawa, H
    Igarashi, M
    Nishihira, J
    Ishibashi, T
    JOURNAL OF PHOTOCHEMISTRY AND PHOTOBIOLOGY B-BIOLOGY, 2005, 79 (01) : 11 - 23
  • [8] Potential energy curves in proton transfer reactions
    Bell, RP
    Lidwell, OM
    PROCEEDINGS OF THE ROYAL SOCIETY OF LONDON SERIES A-MATHEMATICAL AND PHYSICAL SCIENCES, 1940, 176 (A964) : 0114 - 0121
  • [9] Potential energy surfaces of charge transfer states
    Kozma, Balazs
    Berraud-Pache, Romain
    Tajti, Attila
    Szalay, Peter G.
    MOLECULAR PHYSICS, 2020, 118 (19-20)
  • [10] A theoretical study of the potential energy surfaces for the double proton transfer reaction of model DNA base pairs
    Li, Chaozheng
    Yang, Yonggang
    Li, Donglin
    Liu, Yufang
    PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2017, 19 (06) : 4802 - 4808
12345