Accurate intermolecular potentials obtained from molecular wave functions:: Bridging the gap between quantum chemistry and molecular simulations

被引：165
|
作者：
Engkvist, O
Åstrand, PO
Karlström, G
机构：
[1] Lund Univ, Ctr Chem, Dept Theoret Chem, S-22100 Lund, Sweden
[2] Acad Sci Czech Republic, J Heyrovsky Inst Phys Chem, CR-18223 Prague 8, Czech Republic
[3] Riso Natl Lab, Condensed Matter Phys & Chem, DK-4000 Roskilde, Denmark
来源：
CHEMICAL REVIEWS | 2000年 / 100卷 / 11期
关键词：
D O I：
10.1021/cr9900477
中图分类号：
O6 [化学];
学科分类号：
0703 ;
摘要：
This review discusses how parameters for calculating intermolecular interactions can be obtained from molecular wave functions. Some background theory is given, and applications to molecular clusters, interactions at surfaces, liquids and solutions, flexible molecules in solution, and solvent effects on molecular properties are discussed. The review is focused on applications done in the past decade.
引用
收藏
页码：4087 / 4108
页数：22
相关论文
共 50 条
  • [21] Rheology of Styrene-Butadiene Rubber: Bridging the Gap between Timescales of Atomistically-Detailed Molecular Simulations and Experiments
    Perego, Alessandro
    Mani, Sriramvignesh
    Khabaz, Fardin
    ACS APPLIED POLYMER MATERIALS, 2022, 4 (04) : 2314 - 2322
  • [22] Can accurate properties of methane clathrates be obtained from molecular simulations using ab initio force fields?
    Akin-Ojo, O
    Szalewicz, K
    ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2004, 228 : U254 - U254
  • [23] Calculating Chemically Accurate Redox Potentials for Engineered Flavoproteins from Classical Molecular Dynamics Free Energy Simulations
    Sattelle, Benedict M.
    Sutcliffe, Michael J.
    JOURNAL OF PHYSICAL CHEMISTRY A, 2008, 112 (50): : 13053 - 13057
  • [24] CONCEPTUAL HIERARCHIES IN POLYMER ELECTROLYTE SIMULATIONS - FROM QUANTUM-CHEMISTRY TO MOLECULAR-DYNAMICS
    MULLERPLATHE, F
    LIU, HY
    VANGUNSTEREN, WF
    COMPUTATIONAL POLYMER SCIENCE, 1995, 5 (03): : 89 - 98
  • [25] Free energy curves for the Volmer reaction obtained from molecular dynamics simulation based on quantum chemistry
    Santos, Elizabeth
    Aradi, Balint
    van der Heide, Tammo
    Schmickler, Wolfgang
    JOURNAL OF ELECTROANALYTICAL CHEMISTRY, 2024, 954
  • [26] Free energy curves for the Volmer reaction obtained from molecular dynamics simulation based on quantum chemistry
    Santos, Elizabeth
    Aradi, Bálint
    van der Heide, Tammo
    Schmickler, Wolfgang
    Journal of Electroanalytical Chemistry, 2024, 954
  • [27] Quantum chemistry and ab initio molecular dynamics simulations of reactive chemistry in ionized clusters: From acetylene clusters to aromatics
    Stein, Tamar
    Ahmed, Musahid
    Head-Gordon, Martin
    ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2017, 253
  • [28] Development of an accurate and robust polarizable molecular mechanics force field from ab initio quantum chemistry
    Kaminski, GA
    Stern, HA
    Berne, BJ
    Friesner, RA
    JOURNAL OF PHYSICAL CHEMISTRY A, 2004, 108 (04): : 621 - 627
  • [29] Development of Range-Corrected Deep Learning Potentials for Fast, Accurate Quantum Mechanical/Molecular Mechanical Simulations of Chemical Reactions in Solution
    Zeng, Jinzhe
    Giese, Timothy J.
    Ekesan, Solen
    York, Darrin M.
    JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 2021, 17 (11) : 6993 - 7009
  • [30] Extraction of Site-Site Bridge Functions and Effective Pair Potentials from Simulations of Polar Molecular Liquids
    Chuev, Gennady N.
    Vyalov, Ivan
    Georgi, Nikolaj
    JOURNAL OF COMPUTATIONAL CHEMISTRY, 2014, 35 (13) : 1010 - 1023
12345