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1 Computer Experiment* 15: Computational Coordination ...scienide2.uwaterloo.ca/~nooijen/Chem-440-computational/ORCA_labs... · oriented$modifications$are$known$collectively$as$“ligand$field$theory”$but$we$will$
1 ComputerExperiment*12:ElectronCorrelation*in*the*Helium ...scienide2.uwaterloo.ca/~nooijen/Chem-440... · 1 ComputerExperiment*12:ElectronCorrelation*in*the*Helium* Atom* 1.1 *Background*
CONTINUUM INTENSITIES A COMPUTER PROGRAM FOR …scienide2.uwaterloo.ca/~rleroy/Pubn/89CPC-BCONT.pdf · R.J. Le Roy /Bound-~continuum intensities 3.85 during execution. The structure
On the analytical representation of free energy profiles ...scienide2.uwaterloo.ca/~rleroy/Pubn/13JCP_Yalina.pdf · Yalina Tritzant-Martinez,1,2 Tao Zeng, 2Aron Broom, Elizabeth
Winter’2014’ Chem%350:%Statistical%Mechanics%and%Chemical ...scienide2.uwaterloo.ca/~nooijen/website_new_20_10_2011/Chem350... · Winter’2014’Chem%350:%Statistical%Mechanics%and%Chemical%Kinetics
DeterminingEquilibriumStructures and PotentialEnergy ...scienide2.uwaterloo.ca/~rleroy/Pubn/11Demaison-Chapt6.pdf · accurate potential energy functions spanning the whole potential
Chem%350:%Statistical%Mechanics…scienide2.uwaterloo.ca/~nooijen/website_new_20_10_2011/Chem350... · Winter’2014’Chem%350:%Statistical%Mechanics%and%Chemical%Kinetics’ Chapter’6:’Adiabatic’ReactionDynamics’andTransitionState’Theory’71’
scienide2.uwaterloo.cascienide2.uwaterloo.ca/~nooijen/website_new_20_10_2011/Chem350... · per minute before decomposition, ... If the reaction is one-half order with respect to A,
Molecular Physics in China Constructing high-accuracy ...scienide2.uwaterloo.ca/~rleroy/Pubn/18MolP_Hui.pdf · chemistry [1], mechanochemistry [2] and life sciences. Although intramolecular
Nonadiabatic Eigenvalues and Adiabatic Matrix Elements for all …scienide2.uwaterloo.ca/~rleroy/Pubn/87JMS-SchwartzH2.pdf · 2005. 8. 5. · JOURNAL OF MOLECULAR SPECI-ROSCOPY 121,420-439
Chapter(7a:ChemicalKinetics…scienide2.uwaterloo.ca/.../Ch_7_chemical_kinetics_general.pdf · Chemical’Kinetics’ ... all’reactions’arereversiblein’principle.’This’is’how’oneobtains’chemical’equilibrium.’Let’me
Tunneling Model for Hydrogen Abstraction Reactions in Low ...scienide2.uwaterloo.ca/~rleroy/Pubn/80JACS-acetonitrile.pdf · 2326 Journal of the American Chemical Society 1 102:7
Chapter7b–!ElectronSpinand!Spin4Orbit!Coupling!scienide2.uwaterloo.ca/~nooijen/Chem356/Chem+356+pdf/Ch_7b.pdf · Winter’2013’Chem%356:%Introductory%Quantum%Mechanics’ ’
Reexamination of the I2 Spectrum near the B(311&,) State ...scienide2.uwaterloo.ca/~rleroy/Pubn/83JMS_re-exam-I2B.pdf · JOURNAL OF MOLECULAR SPECTROSCOPY lm,82-94 (1983) Reexamination
Near-Dissociation Expansion Representation of Large ...scienide2.uwaterloo.ca/~rleroy/Pubn/85JMS-Tromp_I2.pdf · Near-Dissociation Expansion Representation of Large Spectroscopic
Chem%350:%Statistical%Mechanics…scienide2.uwaterloo.ca/~nooijen/website_new_20_10_2011/Chem350... · Statistical’Mechanics’of’diatomic’molecules
Analytic Morse/long-range potential energy surfaces …scienide2.uwaterloo.ca/~rleroy/Pubn/10JCP_CO2-H2pes.pdfAnalytic Morse/long-range potential energy surfaces and predicted infrared
Chapter2–!IntrotoMathTechniquesfor!Quantum…scienide2.uwaterloo.ca/~nooijen/Chem356/Chem+356+pdf/Ch_2.pdf · Considerproblem$of$vibrating$string$(eg.$guitar,$violin)$ $ $ $
University of Waterloo - Chapter 7b – Electron Spin …scienide2.uwaterloo.ca/~nooijen/Chem356/Chem+356… · Web viewChem 356: Introductory Quantum Mechanics 96 Chapter 7b –
Orbital invariant single-reference coupled electron pair ...scienide2.uwaterloo.ca/~rleroy/Pubn/06THEOCHEM_Marcel.pdf · coupled cluster methods that work on massively parallel computers,
f-scienide2.uwaterloo.ca/~nooijen/website_new_20_10_2011/Chem440_quantum/... · .10 ) : a? -! '+ =b ( ( ' ( / ( ( ):
High Accuracy Local Correlation Methods: Computer Aided ...scienide2.uwaterloo.ca/~nooijen/website/research/LOCAL.pdf · Relativistic Douglas-Kroll and 4-component Fock-Dirac in UTchem
Analytic Morse/long-range potential energy surfaces and ...scienide2.uwaterloo.ca/~rleroy/Pubn/13JCP-CO-pH2_Hui.pdf · THE JOURNAL OF CHEMICAL PHYSICS 139, 164315 (2013) Analytic
Chapter 2: Internal Energy (U), Work (w), Heat (q ...scienide2.uwaterloo.ca/~nooijen/website_new_20_10_2011/Chem254...Winter 2013 Chem 254: Introductory Thermodynamics Chapter 2: Internal
(J,) G)scienide2.uwaterloo.ca/~nooijen/website_new_20_10... · w< (a ^ c,\ c(-z.v +L a f' C 1 at ^rf u./' .r'U dt c,(J /:- r.L' ,--,.. u /-S ,'* u ^'/)ry-, i -l f\./ 1, t" c ,lr
Internally Contracted Multireference Coupled Cluster ...scienide2.uwaterloo.ca/~nooijen/website/research/MRCC.pdf · Internally Contracted Multireference Coupled Cluster Theory. Computer
First Principles Simulations of Vibrationally Resolved …scienide2.uwaterloo.ca/.../vibron/VC/prateek_thesis.pdf · 2012-08-14 · c Prateek Goel 2012. I hereby declare that I am
Chapter5–!Vibrational!Motion!scienide2.uwaterloo.ca/~nooijen/Chem356/Chem+356+pdf/Ch_5.pdfN All$excitedstates$using$operator$technique$ ... Using$this$form$of$the$Hamiltonian$and$the$commutation$relations$we$can$derive$the$eigenvalues$and$
ρ () Tdv$$$$scienide2.uwaterloo.ca/~nooijen/Chem356/Chem+356+pdf/Ch_1.pdf · Fall$2014$Chem%356:%Introductory%Quantum%Mechanics$ $8$ $!! Chapter$1$–$Early$Quantum$Phenomena$.....$8$
An efficient new method for calculating eigenvalues and ...scienide2.uwaterloo.ca/~rleroy/Pubn/93JCP-SleeISE.pdf · An efficient new method for calculating eigenvalues and spectra