位置：成果数据库 > 期刊 > 期刊详情页
<span>Localization of molecular orbitals: From fragments to molecule</span>
  • ISSN号：0001-4842
  • 期刊名称：Accounts of Chemical Research
  • 时间：2014
  • 页码：2758-
  • 相关项目：新一代相对论电子结构理论、方法与程序
作者： Li, Zhengdong|Li, H|Suo, Bingbing|Liu, Wenjian|
同期刊论文项目
新一代相对论电子结构理论、方法与程序
期刊论文 37 会议论文 1
同项目期刊论文
Combining spin-adapted open-shell TD-DFT with spin–orbit coupling
<span>Relativistic theory of nuclear spin-rotation tensor with kinetically balanced rotational
Constraint trajectory surface-hopping molecular dynamics simulation of the photo-isomerization of st
Theoretical study of electronic structure of Rhodium mononitride and interpretation of experimental
Effective quantum electrodynamics Hamiiltonians: A tutorial review
Body-fixed relativistic molecular Hamiltonian and its application to nuclear spin-rotation tensor
<span>On the spin separation of algebraic two-component relativistic Hamiltonians: Molecular P
Body-fixed relativistic molecular Hamiltonian and its application to nuclear spin-rotation tensor: L
The 'big picture' of relativistic molecular quantum mechanics, in Theory and Applocations
Relativistic GVVPT2 Multireference Perturbation Theory Description of the Electronic States of Y-2 a
Theoretical and numerical assessments of spin-flip time-dependent density functional theory
A spin-adapted size-extensive state-specific multi-reference perturbation theory with various partit
A spin-adapted size-extensive state-specific multi-reference perturbation theory. I. Formal developm
Fully relativistic theories and methods for NMR parameters
Linear-Scaling Time-Dependent Density Functional Theory Based on the Idea of “From Fragments to Mole
Advances in relativistic molecular quantum mechanics
Photoexcitation of Light-Harvesting C-P-C-60 Triads: A FLMO-TD-DFT Study
Perspective: Relativistic Hamiltonians
Spin-adapted open-shell time-dependent density functional theory. II. Theory and pilot application
Spin-adapted open-shell time-dependent density functional theory. III. An even better and simpler fo
Relativistic explicit correlation: Coalescence conditions and practical suggestions
On the spin separation of algebraic two-component relativistic Hamiltonians
A spin-adapted size-extensive state-specific multi-reference perturbation schemes. I. Formal develop
Perspectives of relativistic quantum chemistry: the negative energy cat smiles
螺吡喃光控转变的半经验动力学研究
Going beyond "no-pair relativistic quantum chemistry"
Comparison of restricted, unrestricted, inverse, and dual kinetic balances for four-component relati
First order nonadiabatic coupling matrix elements between excited states:Implementation and applocat
<span>First order nonadiabatic coupling matrix elements between excited states: A Lagrangian f
Finite-field calculation of polarizabilities and hyperpolarizabilities of A1+
改进的半经典动力学模拟二苯乙烯光致顺反异构化反应