相关参考文献
注意：仅列出部分参考文献，下载原文获取全部文献信息。Ab initio calculations of NMR shielding of Sc3+, Y3+ and La3+ ions in the water solution and 45Sc, 89Y, 138La and 139La nuclear magnetic dipole moments
Andrej Antusek et al.
CHEMICAL PHYSICS LETTERS (2016)
Wave Function Frozen-Density Embedding: Coupled Excitations
Sebastian Hofener et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2016)
No need for external orthogonality in subsystem density-functional theory
Jan P. Unsleber et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2016)
Frozen-Density Embedding Strategy for Multilevel Simulations of Electronic Structure
Tomasz A. Wesolowski et al.
CHEMICAL REVIEWS (2015)
Excitation energies from frozen-density embedding with accurate embedding potentials
Denis G. Artiukhin et al.
JOURNAL OF CHEMICAL PHYSICS (2015)
Absolute NMR shielding scales and nuclear spin-rotation constants in 175LuX and 197AuX (X=19F, 35Cl, 79Br and 127I)
Taye B. Demissie et al.
JOURNAL OF CHEMICAL PHYSICS (2015)
Communication: The absolute shielding scales of oxygen and sulfur revisited
Stanislav Komorovsky et al.
JOURNAL OF CHEMICAL PHYSICS (2015)
Current Density Functional Theory Using Meta-Generalized Gradient Exchange-Correlation Functionals
James W. Furness et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2015)
Four-component relativistic DFT calculations of 77Se NMR chemical shifts: A gateway to a reliable computational scheme for the medium-sized organoselenium molecules
Yury Yu. Rusakov et al.
JOURNAL OF COMPUTATIONAL CHEMISTRY (2015)
MP2 calculation of 77Se NMR chemical shifts taking into account relativistic corrections
Yury Yu. Rusakov et al.
MAGNETIC RESONANCE IN CHEMISTRY (2015)
Subsystem-DFT potential-energy curves for weakly interacting systems
Danny Schluens et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2015)
Fully relativistic self-consistent field under a magnetic field
Ryan D. Reynolds et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2015)
Structure, solvent, and relativistic effects on the NMR chemical shifts in square-planar transition-metal complexes: assessment of DFT approaches
Jan Vicha et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2015)
Calculation of nuclear spin-spin coupling constants using frozen density embedding
Andreas W. Goetz et al.
JOURNAL OF CHEMICAL PHYSICS (2014)
Non-perturbative calculation of molecular magnetic properties within current-density functional theory
E. I. Tellgren et al.
JOURNAL OF CHEMICAL PHYSICS (2014)
Relativistic calculations of magnetic resonance parameters: background and some recent developments
Jochen Autschbach
PHILOSOPHICAL TRANSACTIONS OF THE ROYAL SOCIETY A-MATHEMATICAL PHYSICAL AND ENGINEERING SCIENCES (2014)
Relativistic effects on the 125Te and 33S NMR chemical shifts of various tellurium and sulfur species, together with 77Se of selenium congeners, in the framework of a zeroth-order regular approximation: applicability to tellurium compounds
Satoko Hayashi et al.
RSC ADVANCES (2014)
On the subsystem formulation of linear-response time-dependent DFT
Michele Pavanello
JOURNAL OF CHEMICAL PHYSICS (2013)
Solvatochromic shifts from coupled-cluster theory embedded in density functional theory
Sebastian Hofener et al.
JOURNAL OF CHEMICAL PHYSICS (2013)
Benchmarking density-functional theory calculations of NMR shielding constants and spin-rotation constants using accurate coupled-cluster calculations
Andrew M. Teale et al.
JOURNAL OF CHEMICAL PHYSICS (2013)
The Absolute Shielding Constants of Heavy Nuclei: Resolving the Enigma of the 119Sn Absolute Shielding
Elena Malkin et al.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2013)
The role of the exchange-correlation response kernel and scaling corrections in relativistic density functional nuclear magnetic shielding calculations with the zeroth-order regular approximation
Jochen Autschbach
MOLECULAR PHYSICS (2013)
Gauge origin independent calculations of molecular magnetisabilities in relativistic four-component theory
Miroslav Ilias et al.
MOLECULAR PHYSICS (2013)
Towards systematically improvable models for actinides in condensed phase: the electronic spectrum of uranyl in Cs2UO2Cl4 as a test case
Andre Severo Pereira Gomes et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2013)
A nuclear magnetic resonance spectrometer concept for hermetically sealed magic angle spinning investigations on highly toxic, radiotoxic, or air sensitive materials
L. Martel et al.
REVIEW OF SCIENTIFIC INSTRUMENTS (2013)
Recent Advances in Wave Function-Based Methods of Molecular-Property Calculations
Trygve Helgaker et al.
CHEMICAL REVIEWS (2012)
Spin in density-functional theory
Christoph R. Jacob et al.
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY (2012)
Calculation of electronic excitations using wave-function in wave-function frozen-density embedding
Sebastian Hofener et al.
JOURNAL OF CHEMICAL PHYSICS (2012)
Spin densities from subsystem density-functional theory: Assessment and application to a photosynthetic reaction center complex model
Alisa Solovyeva et al.
JOURNAL OF CHEMICAL PHYSICS (2012)
Molecular properties via a subsystem density functional theory formulation: A common framework for electronic embedding
Sebastian Hoefener et al.
JOURNAL OF CHEMICAL PHYSICS (2012)
A simple scheme for magnetic balance in four-component relativistic Kohn-Sham calculations of nuclear magnetic resonance shielding constants in a Gaussian basis
Malgorzata Olejniczak et al.
JOURNAL OF CHEMICAL PHYSICS (2012)
Toward the Quantum Chemical Calculation of NMR Chemical Shifts of Proteins. 2. Level of Theory, Basis Set, and Solvents Model Dependence
Andrea Frank et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2012)
Observation of 239Pu Nuclear Magnetic Resonance
H. Yasuoka et al.
SCIENCE (2012)
Relativistic Hamiltonians for Chemistry: A Primer
Trond Saue
CHEMPHYSCHEM (2011)
Mayavi: 3D Visualization of Scientific Data
Prabhu Ramachandran et al.
COMPUTING IN SCIENCE & ENGINEERING (2011)
Breakdown of the pseudopotential approximation for magnetizabilities and electric multipole moments: Test calculations for Au, AuF, and Snn cluster (n ≤ 20)
Peter Schwerdtfeger et al.
JOURNAL OF CHEMICAL PHYSICS (2011)
NMR Shielding Constants in PH3, Absolute Shielding Scale, and the Nuclear Magnetic Moment of 31P
Perttu Lantto et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2011)
4-Component relativistic magnetically induced current density using London atomic orbitals
David Sulzer et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2011)
Chemical shift tensors: Theory and application to molecular structural problems
Julio C. Facelli
PROGRESS IN NUCLEAR MAGNETIC RESONANCE SPECTROSCOPY (2011)
Fully relativistic calculations of NMR shielding tensors using restricted magnetically balanced basis and gauge including atomic orbitals
Stanislav Komorovsky et al.
JOURNAL OF CHEMICAL PHYSICS (2010)
Accurate frozen-density embedding potentials as a first step towards a subsystem description of covalent bonds
Samuel Fux et al.
JOURNAL OF CHEMICAL PHYSICS (2010)
Arbitrary-Order Density Functional Response Theory from Automatic Differentiation
Ulf Ekstrom et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2010)
4-Component relativistic calculation of the magnetically induced current density in the group 15 heteroaromatic compounds
Radovan Bast et al.
CHEMICAL PHYSICS (2009)
Restricted magnetically balanced basis applied for relativistic calculations of indirect nuclear spin-spin coupling tensors in the matrix Dirac-Kohn-Sham framework
Michal Repisky et al.
CHEMICAL PHYSICS (2009)
Relativistic Adiabatic Time-Dependent Density Functional Theory Using Hybrid Functionals and Noncollinear Spin Magnetization
Radovan Bast et al.
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY (2009)
Four-component relativistic theory for nuclear magnetic shielding: Magnetically balanced gauge-including atomic orbitals
Lan Cheng et al.
JOURNAL OF CHEMICAL PHYSICS (2009)
On the calculation of general response properties in subsystem density functional theory
Johannes Neugebauer
JOURNAL OF CHEMICAL PHYSICS (2009)
Gauge origin independent calculations of nuclear magnetic shieldings in relativistic four-component theory
Miroslav Ilias et al.
JOURNAL OF CHEMICAL PHYSICS (2009)
Benchmarking density-functional-theory calculations of rotational g tensors and magnetizabilities using accurate coupled-cluster calculations
Ola B. Lutnaes et al.
JOURNAL OF CHEMICAL PHYSICS (2009)
Relativistic and Electron-Correlation Effects on Magnetizabilities Investigated by the Douglas-Kroll-Hess Method and the Second-Order Moller-Plesset Perturbation Theory
Terutaka Yoshizawa et al.
JOURNAL OF COMPUTATIONAL CHEMISTRY (2009)
A fully relativistic method for calculation of nuclear magnetic shielding tensors with a restricted magnetically balanced basis in the framework of the matrix Dirac-Kohn-Sham equationa)
Stanislav Komorovsky et al.
JOURNAL OF CHEMICAL PHYSICS (2008)
Software news and update a flexible implementation of frozen-density embedding for use in multilevel Simulations
Christoph R. Jacob et al.
JOURNAL OF COMPUTATIONAL CHEMISTRY (2008)
NMR solvent shifts of acetonitrile from frozen density embedding calculations
Rosa E. Bulo et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2008)
Calculation of local excitations in large systems by embedding wave-function theory in density-functional theory
Andre Severo Pereira Gomes et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2008)
A natural abundance 77Se solid-state NMR study of inorganic compounds
T. F. Kemp et al.
SOLID STATE NUCLEAR MAGNETIC RESONANCE (2008)
Couplings between electronic transitions in a subsystem formulation of time-dependent density functional theory
Johannes Neugebauer
JOURNAL OF CHEMICAL PHYSICS (2007)
Calculation of nuclear magnetic resonance shieldings using frozen-density embedding
Christoph R. Jacob et al.
JOURNAL OF CHEMICAL PHYSICS (2006)
Exploring the ability of frozen-density embedding to model induced circular dichroism
Johannes Neugebauer et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2006)
Relativistic quadruple-zeta and revised triple-zeta and double-zeta basis sets for the 4p, 5p, and 6p elements
Kenneth G. Dyall
THEORETICAL CHEMISTRY ACCOUNTS (2006)
An explicit quantum chemical method for modeling large solvation shells applied to aminocoumarin C151
J Neugebauer et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2005)
Linear response at the 4-component relativistic density-functional level:: application to the frequency-dependent dipole polarizability of Hg, AuH and PtH2
P Salek et al.
CHEMICAL PHYSICS (2005)
The merits of the frozen-density embedding scheme to model solvatochromic shifts
J Neugebauer et al.
JOURNAL OF CHEMICAL PHYSICS (2005)
Optimized slater-type basis sets for the elements 1-118
E Van Lenthe et al.
JOURNAL OF COMPUTATIONAL CHEMISTRY (2003)
Energies, structures, and electronic properties of molecules in solution with the C-PCM solvation model
M Cossi et al.
JOURNAL OF COMPUTATIONAL CHEMISTRY (2003)
Linear response at the 4-component relativistic level: Application to the frequency-dependent dipole polarizabilities of the coinage metal dimers
T Saue et al.
JOURNAL OF CHEMICAL PHYSICS (2003)
Relativistic and nonrelativistic finite nucleus optimized triple-zeta basis sets for the 4p, 5p and 6p elements
KG Dyall
THEORETICAL CHEMISTRY ACCOUNTS (2002)
Periodic trends in indirect nuclear spin-spin coupling tensors: Relativistic density functional calculations for interhalogen diatomics
DL Bryce et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2002)
Molecular magnetizabilities:: Zero-point vibrational effects and the breakdown of Pascal's rule
K Ruud et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2001)
Relativistic four-component calculations of indirect nuclear spin-spin couplings in MH4 (M=C, Si, Ge, Sn, Pb) and Pb(CH3)3H
T Enevoldsen et al.
JOURNAL OF CHEMICAL PHYSICS (2000)
分享论文
