Isotope effects with the nuclear-electronic orbital approach.

被引：0
|
作者：
Reyes, A [1 ]
Hammes-Schiffer, S [1 ]
机构：
[1] Penn State Univ, Dept Chem, Davey Lab 152, University Pk, PA 16802 USA
来源：
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY | 2004年 / 228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：
377-PHYS
引用
收藏
页码：U257 / U257
页数：1
相关论文
共 50 条
  • [21] Constrained nuclear-electronic orbital density functional theory: Energy surfaces with nuclear quantum effects
    Xu, Xi
    Yang, Yang
    JOURNAL OF CHEMICAL PHYSICS, 2020, 152 (08):
  • [22] Electronic Born-Oppenheimer approximation in nuclear-electronic orbital dynamics
    Li, Tao E.
    Hammes-Schiffer, Sharon
    JOURNAL OF CHEMICAL PHYSICS, 2023, 158 (11):
  • [23] Direct Dynamics with Nuclear-Electronic Orbital Density Functional Theory
    Tao, Zhen
    Yu, Qi
    Roy, Saswata
    Hammes-Schiffer, Sharon
    ACCOUNTS OF CHEMICAL RESEARCH, 2021, 54 (22) : 4131 - 4141
  • [24] Multicomponent Cholesky Decomposition: Application to Nuclear-Electronic Orbital Theory
    Liu, Aodong
    Zhang, Tianyuan
    Hammes-Schiffer, Sharon
    Li, Xiaosong
    JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 2023, : 6255 - 6262
  • [25] Nuclear-electronic orbital nonorthogonal configuration interaction approach (vol 123, art no 134108, 2005)
    Skone, Jonathan H.
    Pak, Michael V.
    Hammes-Schiffer, Sharon
    JOURNAL OF CHEMICAL PHYSICS, 2008, 128 (22):
  • [26] Molecular Vibrational Frequencies within the Nuclear-Electronic Orbital Framework
    Yang, Yang
    Schneider, Patrick E.
    Culpitt, Tanner
    Pavokvic, Fabijan
    Hammes-Schiffer, Sharon
    JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 2019, 10 (06): : 1167 - 1172
  • [27] Constrained Nuclear-Electronic Orbital Transition State Theory Using Energy Surfaces with Nuclear Quantum Effects
    Chen, Zehua
    Zheng, Jingjing
    Truhlar, Donald G.
    Yang, Yang
    JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 2025, 21 (02) : 590 - 604
  • [28] Modeling positrons in molecular electronic structure calculations with the nuclear-electronic orbital method
    Adamson, Paul E.
    Duan, Xiaofeng F.
    Burggraf, Larry W.
    Pak, Michael V.
    Swalina, Chet
    Hammes-Schiffer, Sharon
    JOURNAL OF PHYSICAL CHEMISTRY A, 2008, 112 (06): : 1346 - 1351
  • [29] Combining the nuclear-electronic orbital approach with vibronic coupling theory: Calculation of the tunneling splitting for malonaldehyde
    Hazra, Anirban
    Skone, Jonathan H.
    Hammes-Schiffer, Sharon
    JOURNAL OF CHEMICAL PHYSICS, 2009, 130 (05):
  • [30] Density matrix formulation of the nuclear-electronic orbital approach with explicit electron-proton correlation
    Chakraborty, Arindam
    Hammes-Schiffer, Sharon
    JOURNAL OF CHEMICAL PHYSICS, 2008, 129 (20):
12345