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。Unimolecular Reaction of Methyl Isocyanide to Acetonitrile: A High-Level Theoretical Study
Thanh Lam Nguyen et al.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2018)
Three-Dimensional Master Equation (3DME) Approach
Thanh Lam Nguyen et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2018)
Ab lnitio Computations and Active Thermochemical Tables Hand in Hand: Heats of Formation of Core Combustion Species
Stephen J. Klippenstein et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2017)
A computational chemist's guide to accurate thermochemistry for organic molecules
Amir Karton
WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE (2016)
Non-orthogonal spin-adaptation of coupled cluster methods: A new implementation of methods including quadruple excitations
Devin A. Matthews et al.
JOURNAL OF CHEMICAL PHYSICS (2015)
Calculation of fundamental frequencies for small polyatomic molecules: a comparison between correlation consistent and atomic natural orbital basis sets
Laura McCaslin et al.
MOLECULAR PHYSICS (2013)
Reaction of HO with CO: Tunneling Is Indeed Important
Thanh Lam Nguyen et al.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2012)
Chemical accuracy in ab initio thermochemistry and spectroscopy: current strategies and future challenges
Kirk A. Peterson et al.
THEORETICAL CHEMISTRY ACCOUNTS (2012)
Towards highly accurate ab initio thermochemistry of larger systems: Benzene
Michael E. Harding et al.
JOURNAL OF CHEMICAL PHYSICS (2011)
Ab Initio Reaction Rate Constants Computed Using Semiclassical Transition-State Theory: HO+H2 → H2O+H and Isotopologues
Thanh Lam Nguyen et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2011)
Lowest-Lying Conformers of Alanine: Pushing Theory to Ascertain Precise Energetics and Semiexperimental Re Structures
Heather M. Jaeger et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2010)
High-accuracy extrapolated ab initio thermochemistry.: III.: Additional improvements and overview
Michael E. Harding et al.
JOURNAL OF CHEMICAL PHYSICS (2008)
Analytic calculation of the diagonal Born-Oppenheimer correction within configuration-interaction and coupled-cluster theory
Juergen Gauss et al.
JOURNAL OF CHEMICAL PHYSICS (2006)
W4 theory for computational thermochemistry: In pursuit of confident sub-kJ/mol predictions
Amir Karton et al.
JOURNAL OF CHEMICAL PHYSICS (2006)
High-accuracy extrapolated ab initio thermochemistry.: II.: Minor improvements to the protocol and a vital simplification
Yannick J. Bomble et al.
JOURNAL OF CHEMICAL PHYSICS (2006)
Active thermochemical tables: Accurate enthalpy of formation of hydroperoxyl radical, HO2
B Ruscic et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2006)
Approximate treatment of higher excitations in coupled-cluster theory -: art. no. 214105
M Kállay et al.
JOURNAL OF CHEMICAL PHYSICS (2005)
Coupled-cluster methods including noniterative corrections for quadruple excitations -: art. no. 054101
YJ Bomble et al.
JOURNAL OF CHEMICAL PHYSICS (2005)
W3 theory:: Robust computational thermochemistry in the kJ/mol accuracy range
AD Boese et al.
JOURNAL OF CHEMICAL PHYSICS (2004)
HEAT:: High accuracy extrapolated ab initio thermochemistry
A Tajti et al.
JOURNAL OF CHEMICAL PHYSICS (2004)
Introduction to active thermochemical tables: Several key enthalpies of formation revisited
B Ruscic et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2004)
Toward subchemical accuracy in computational thermochemistry: Focal point analysis of the heat of formation of NCO and [H,N,C,O] isomers
MS Schuurman et al.
JOURNAL OF CHEMICAL PHYSICS (2004)
Triplet instability in doublet systems
PG Szalay et al.
JOURNAL OF CHEMICAL PHYSICS (2004)
Coupled-cluster theory, pseudo-Jahn-Teller effects and conical intersections
JF Stanton
JOURNAL OF CHEMICAL PHYSICS (2001)