Άρθρα με εντολές δημόσιας πρόσβασης - Marcel NooijenΜάθετε περισσότερα
Δεν είναι διαθέσιμο πουθενά: 12
Accurate thermochemistry from a parameterized coupled-cluster singles and doubles model and a local pair natural orbital based implementation for applications to larger systems
LMJ Huntington, A Hansen, F Neese, M Nooijen
The Journal of Chemical Physics 136 (6), 2012
Εντολές: Canadian Institutes of Health Research
An algebraic proof of generalized Wick theorem
L Kong, M Nooijen, D Mukherjee
The Journal of chemical physics 132 (23), 2010
Εντολές: Swiss National Science Foundation
pCCSD: Parameterized coupled-cluster theory with single and double excitations
LMJ Huntington, M Nooijen
The Journal of chemical physics 133 (18), 2010
Εντολές: Canadian Institutes of Health Research
Comparison of multireference ab initio wavefunction methodologies for X-ray absorption edges: A case study on [Fe (II/III) Cl4] 2–/1–molecules
D Maganas, JK Kowalska, M Nooijen, S DeBeer, F Neese
The Journal of Chemical Physics 150 (10), 2019
Εντολές: Natural Sciences and Engineering Research Council of Canada
Benchmark applications of variations of multireference equation of motion coupled-cluster theory
LMJ Huntington, O Demel, M Nooijen
Journal Of Chemical Theory and Computation 12 (1), 114-132, 2016
Εντολές: Canadian Institutes of Health Research, Natural Sciences and Engineering …
Application of multireference equation of motion coupled-cluster theory to transition metal complexes and an orbital selection scheme for the efficient calculation of …
LMJ Huntington, M Nooijen
The Journal of Chemical Physics 142 (19), 2015
Εντολές: Canadian Institutes of Health Research, Natural Sciences and Engineering …
Application of the multireference equation of motion coupled cluster method, including spin–orbit coupling, to the atomic spectra of Cr, Mn, Fe and Co
Z Liu, LMJ Huntington, M Nooijen
Molecular Physics 113 (19-20), 2999-3013, 2015
Εντολές: Canadian Institutes of Health Research, Natural Sciences and Engineering …
UVPD spectroscopy of differential mobility-selected prototropic isomers of protonated adenine
FV Heldmaier, NJA Coughlan, A Haack, R Huard, M Guna, BB Schneider, ...
Physical Chemistry Chemical Physics 23 (35), 19892-19900, 2021
Εντολές: Canadian Institutes of Health Research, Natural Sciences and Engineering …
Toward Laplace MP2 method using range separated Coulomb potential and orbital selective virtuals
O Demel, MJ Lecours, R Habrovský, M Nooijen
The Journal of chemical physics 155 (15), 2021
Εντολές: Natural Sciences and Engineering Research Council of Canada
Explicitly correlated ab initio potential energy surface and predicted rovibrational spectra for H2O–N2 and D2O–N2 complexes
L Wang, XL Zhang, Y Zhai, M Nooijen, H Li
The Journal of Chemical Physics 153 (5), 2020
Εντολές: Natural Sciences and Engineering Research Council of Canada, National …
A proposed new scheme for vibronically resolved time-dependent photoelectron spectroscopy: pump–repump-continuous wave-photoelectron spectroscopy (prp-cw-pes)
P Goel, M Nooijen
Physical Chemistry Chemical Physics 18 (16), 11263-11277, 2016
Εντολές: Natural Sciences and Engineering Research Council of Canada
Configurational coupled cluster approach with applications to magnetic model systems
S Wu, M Nooijen
Chemical Physics Letters 700, 64-73, 2018
Εντολές: Natural Sciences and Engineering Research Council of Canada
Διαθέσιμο κάπου: 14
Automatic active space selection for the similarity transformed equations of motion coupled cluster method
AK Dutta, M Nooijen, F Neese, R Izsák
The Journal of Chemical Physics 146 (7), 2017
Εντολές: Natural Sciences and Engineering Research Council of Canada
A new benchmark set for excitation energy of charge transfer states: systematic investigation of coupled cluster type methods
B Kozma, A Tajti, B Demoulin, R Izsák, M Nooijen, PG Szalay
Journal of chemical theory and computation 16 (7), 4213-4225, 2020
Εντολές: Natural Sciences and Engineering Research Council of Canada
Excited states from modified coupled cluster methods: Are they any better than EOM CCSD?
V Rishi, A Perera, M Nooijen, RJ Bartlett
The Journal of Chemical Physics 146 (14), 2017
Εντολές: US Department of Defense, Natural Sciences and Engineering Research Council …
Raman vibrational shifts of small clusters of hydrogen isotopologues
M Schmidt, JM Fernández, N Faruk, M Nooijen, RJ Le Roy, JH Morilla, ...
The Journal of Physical Chemistry A 119 (50), 12551-12561, 2015
Εντολές: Natural Sciences and Engineering Research Council of Canada, Government of Spain
Similarity-transformed equation-of-motion vibrational coupled-cluster theory
JA Faucheaux, M Nooijen, S Hirata
The Journal of chemical physics 148 (5), 2018
Εντολές: US National Science Foundation, US Department of Energy
Reference dependence of the two-determinant coupled-cluster method for triplet and open-shell singlet states of biradical molecules
JJ Lutz, M Nooijen, A Perera, RJ Bartlett
The Journal of Chemical Physics 148 (16), 2018
Εντολές: US Department of Energy, US Department of Defense
Multireference Equation of Motion Coupled Cluster study of atomic excitation spectra of first-row transition metal atoms Cr, Mn, Fe and Co
Z Liu, O Demel, M Nooijen
Journal of Molecular Spectroscopy 311, 54-63, 2015
Εντολές: Natural Sciences and Engineering Research Council of Canada
Normal ordered exponential approach to thermal properties and time-correlation functions: general theory and simple examples
M Nooijen, S Bao
Molecular Physics 119 (21-22), e1980832, 2021
Εντολές: Natural Sciences and Engineering Research Council of Canada
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