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。Effect of Electron Correlation on Intermolecular Interactions: A Pair Natural Orbitals Coupled Cluster Based Local Energy Decomposition Study
Ahmet Altun et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2019)
Software update: the ORCA program system, version 4.0
Frank Neese
WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE (2018)
Local energy decomposition analysis of hydrogen-bonded dimers within a domain-based pair natural orbital coupled cluster study
Ahmet Altun et al.
BEILSTEIN JOURNAL OF ORGANIC CHEMISTRY (2018)
Terahertz VRT spectroscopy of the water hexamer-d12 prism: Dramatic enhancement of bifurcation tunneling upon librational excitation
William T. S. Cole et al.
JOURNAL OF CHEMICAL PHYSICS (2018)
Understanding the Role of Dispersion in Frustrated Lewis Pairs and Classical Lewis Adducts: A Domain-Based Local Pair Natural Orbital Coupled Cluster Study
Giovanni Bistoni et al.
CHEMISTRY-A EUROPEAN JOURNAL (2017)
Competition between weak OH•••π and CH•••O hydrogen bonds: THz spectroscopy of the C2H2-H2O and C2H4-H2O complexes
J. Andersen et al.
JOURNAL OF CHEMICAL PHYSICS (2017)
Probing the global potential energy minimum of (CH2O)2: THz absorption spectrum of (CH2O)2 in solid neon and para-hydrogen
J. Andersen et al.
JOURNAL OF CHEMICAL PHYSICS (2017)
Hydrogen bond breaking dynamics in the water pentamer: Terahertz VRT spectroscopy of a 20 μm libration
William T. S. Cole et al.
JOURNAL OF CHEMICAL PHYSICS (2017)
Structural Distortions Accompanying Noncovalent Interactions: Methane-Water, the Simplest C-H Hydrogen Bond
Herzain I. Rivera-Arrieta et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2017)
Experimental investigation of DME-water-crude oil phase behavior and PVT modeling for the application of DME-enhanced waterflooding
Ram R. Ratnakar et al.
FUEL (2016)
Sparse maps-A systematic infrastructure for reduced-scaling electronic structure methods. II. Linear scaling domain based pair natural orbital coupled cluster theory
Christoph Riplinger et al.
JOURNAL OF CHEMICAL PHYSICS (2016)
Decomposition of Intermolecular Interaction Energies within the Local Pair Natural Orbital Coupled Cluster Framework
Wolfgang B. Schneider et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2016)
The donor OH stretching-libration dynamics of hydrogen-bonded methanol dimers in cryogenic matrices
M. Heger et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2016)
Controlling the Subtle Energy Balance in Protic Ionic Liquids: Dispersion Forces Compete with Hydrogen Bonds
Koichi Fumino et al.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION (2015)
Far-infrared VRT spectroscopy of the water dimer: Characterization of the 20 μm out-of-plane librational vibration
William T. S. Cole et al.
JOURNAL OF CHEMICAL PHYSICS (2015)
Spectroscopic identification of ethanol-water conformers by large-amplitude hydrogen bond librational modes
J. Andersen et al.
JOURNAL OF CHEMICAL PHYSICS (2015)
Exploring the Accuracy Limits of Local Pair Natural Orbital Coupled-Cluster Theory
Dimitrios G. Liakos et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2015)
Communication: THz absorption spectrum of the CO2-H2O complex: Observation and assignment of intermolecular van der Waals vibrations
J. Andersen et al.
JOURNAL OF CHEMICAL PHYSICS (2014)
Vibrational analysis of neat liquid tert-butylmethylether
K. B. Bec et al.
JOURNAL OF MOLECULAR LIQUIDS (2014)
Natural triple excitations in local coupled cluster calculations with pair natural orbitals
Christoph Riplinger et al.
JOURNAL OF CHEMICAL PHYSICS (2013)
The Toxicological Assessment of Cyclopentyl Methyl Ether (CPME) as a Green Solvent
Kiyoshi Watanabe
MOLECULES (2013)
On the structure of the matrix isolated water trimer
J. Ceponkus et al.
JOURNAL OF CHEMICAL PHYSICS (2011)
Vibrational spectra of liquid di-iso-propylether
K. B. Bec et al.
VIBRATIONAL SPECTROSCOPY (2011)
Efficient Structure Optimization with Second-Order Many-Body Perturbation Theory: The RIJCOSX-MP2 Method
Simone Kossmann et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2010)
Efficient, approximate and parallel Hartree-Fock and hybrid DFT calculations. A 'chain-of-spheres' algorithm for the Hartree-Fock exchange
Frank Neese et al.
CHEMICAL PHYSICS (2009)
Strong, Localized, and Directional Hydrogen Bonds Fluidize Ionic Liquids
Koichi Fumino et al.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION (2008)
Hartree-Fock exchange fitting basis sets for H to Rn
Florian Weigend
JOURNAL OF COMPUTATIONAL CHEMISTRY (2008)
Raman spectra and conformational analyses for a series of diethyl ether and its organosilicon derivatives, CH3MH2OM′H2CH3 (M, M′ = C and Si), by density functional theory
Keijiro Taga et al.
JOURNAL OF MOLECULAR STRUCTURE (2006)
Accurate Coulomb-fitting basis sets for H to Rn
F Weigend
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2006)
Intermolecular vibrations of the water trimer, a matrix isolation study
J Ceponkus et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2005)
Asymmetry in angular rigidity of hydrogen-bonded complexes
ZH Yu et al.
PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA (2005)
Water dimer in solid neon. Far-infrared spectrum
J Ceponkus et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2004)
Efficient use of the correlation consistent basis sets in resolution of the identity MP2 calculations
F Weigend et al.
JOURNAL OF CHEMICAL PHYSICS (2002)
Far-infrared spectra, conformational stability, barriers to internal rotation, ab initio calculations, r0 structural parameters, and vibrational assignment of ethyl methyl ether
JR Durig et al.
STRUCTURAL CHEMISTRY (2002)
A fully direct RI-HF algorithm: Implementation, optimised auxiliary basis sets, demonstration of accuracy and efficiency
F Weigend
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2002)
Hydrogen bond breaking dynamics of the water trimer in the translational and librational band region of liquid water
FN Keutsch et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2001)
Far-infrared laser vibration-rotation-tunneling spectroscopy of water clusters in the librational band region of liquid water
FN Keutsch et al.
JOURNAL OF CHEMICAL PHYSICS (2001)
COSMO Implementation in TURBOMOLE: Extension of an efficient quantum chemical code towards liquid systems
A Schafer et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2000)