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Marcel A.Th.F. Nooijen - Publications

Affiliations: 
Theoretical Chemistry University of Waterloo, Waterloo, ON, Canada 
Area:
to develop accurate wave function based electronic structure methods that are applicable to general open-shell systems, in particular transition metal compounds
Website:
https://uwaterloo.ca/chemistry/people-profiles/marcel-nooijen
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Year Citation  Score
2024 Bao S, Raymond N, Nooijen M. Time dependent vibrational electronic coupled cluster (VECC) theory for non-adiabatic nuclear dynamics. The Journal of Chemical Physics. 160. PMID 38426527 DOI: 10.1063/5.0190034  0.396
2023 Demel O, Lecours MJ, Nooijen M. Further investigations into a Laplace MP2 method using range separated Coulomb potential and orbital selective virtuals: Multipole correction, OSV extrapolation, and critical assessment. The Journal of Chemical Physics. 158: 114120. PMID 36948803 DOI: 10.1063/5.0135113  0.325
2020 Wang L, Zhang XL, Zhai Y, Nooijen M, Li H. Explicitly correlated ab initio potential energy surface and predicted rovibrational spectra for HO-N and DO-N complexes. The Journal of Chemical Physics. 153: 054303. PMID 32770926 DOI: 10.1063/5.0009098  0.385
2020 Kozma B, Tajti A, Demoulin B, Izsák R, Nooijen M, Szalay PG. A New Benchmark Set for Excitation Energy of Charge Transfer States: Systematic Investigation of Coupled Cluster Type Methods. Journal of Chemical Theory and Computation. 16: 4213-4225. PMID 32502351 DOI: 10.1021/Acs.Jctc.0C00154  0.43
2019 Maganas D, Kowalska JK, Nooijen M, DeBeer S, Neese F. Comparison of multireference ab initio wavefunction methodologies for X-ray absorption edges: A case study on [Fe(II/III)Cl] molecules. The Journal of Chemical Physics. 150: 104106. PMID 30876345 DOI: 10.1063/1.5051613  0.427
2018 Lutz JJ, Nooijen M, Perera A, Bartlett RJ. Reference dependence of the two-determinant coupled-cluster method for triplet and open-shell singlet states of biradical molecules. The Journal of Chemical Physics. 148: 164102. PMID 29716199 DOI: 10.1063/1.5025170  0.661
2018 Faucheaux JA, Nooijen M, Hirata S. Similarity-transformed equation-of-motion vibrational coupled-cluster theory. The Journal of Chemical Physics. 148: 054104. PMID 29421891 DOI: 10.1063/1.5004151  0.653
2017 Dutta AK, Nooijen M, Neese F, Izsák R. Exploring the Accuracy of a Low Scaling Similarity Transformed Equation of Motion Method for Vertical Excitation Energies. Journal of Chemical Theory and Computation. PMID 29206453 DOI: 10.1021/Acs.Jctc.7B00802  0.623
2017 Rishi V, Perera A, Nooijen M, Bartlett RJ. Excited states from modified coupled cluster methods: Are they any better than EOM CCSD? The Journal of Chemical Physics. 146: 144104. PMID 28411589 DOI: 10.1063/1.4979078  0.646
2017 Dutta AK, Nooijen M, Neese F, Izsák R. Automatic active space selection for the similarity transformed equations of motion coupled cluster method. The Journal of Chemical Physics. 146: 074103. PMID 28228040 DOI: 10.1063/1.4976130  0.63
2016 Huntington LM, Demel O, Nooijen M. Benchmark Applications of Variations of Multireference Equation of Motion Coupled-Cluster Theory. Journal of Chemical Theory and Computation. 12: 114-32. PMID 26614092 DOI: 10.1021/Acs.Jctc.5B00799  0.561
2016 Goel P, Nooijen M. A proposed new scheme for vibronically resolved time-dependent photoelectron spectroscopy: Pump-repump-continuous wave-photoelectron spectroscopy (prp-cw-pes) Physical Chemistry Chemical Physics. 18: 11263-11277. DOI: 10.1039/C5Cp07889J  0.326
2015 Schmidt M, Fernández JM, Faruk NF, Nooijen M, Le Roy RJ, Morilla JH, Tejeda G, Montero S, Roy PN. Raman Vibrational Shifts of Small Clusters of Hydrogen Isotopologues. The Journal of Physical Chemistry. A. PMID 26517305 DOI: 10.1021/Acs.Jpca.5B08852  0.483
2015 Huntington LM, Nooijen M. Application of multireference equation of motion coupled-cluster theory to transition metal complexes and an orbital selection scheme for the efficient calculation of excitation energies. The Journal of Chemical Physics. 142: 194111. PMID 26001451 DOI: 10.1063/1.4921187  0.547
2015 Liu Z, Huntington LMJ, Nooijen M. Application of the multireference equation of motion coupled cluster method, including spin–orbit coupling, to the atomic spectra of Cr, Mn, Fe and Co Molecular Physics. 113: 2999-3013. DOI: 10.1080/00268976.2015.1063730  0.463
2015 Liu Z, Demel O, Nooijen M. Multireference Equation of Motion Coupled Cluster study of atomic excitation spectra of first-row transition metal atoms Cr, Mn, Fe and Co Journal of Molecular Spectroscopy. 311: 54-63. DOI: 10.1016/J.Jms.2015.02.016  0.535
2014 Nooijen M, Demel O, Datta D, Kong L, Shamasundar KR, Lotrich V, Huntington LM, Neese F. Communication: multireference equation of motion coupled cluster: a transform and diagonalize approach to electronic structure. The Journal of Chemical Physics. 140: 081102. PMID 24588141 DOI: 10.1063/1.4866795  0.799
2014 Sous J, Goel P, Nooijen M. Similarity transformed equation of motion coupled cluster theory revisited: A benchmark study of valence excited states Molecular Physics. 112: 616-638. DOI: 10.1080/00268976.2013.847216  0.546
2013 Demel O, Datta D, Nooijen M. Additional global internal contraction in variations of multireference equation of motion coupled cluster theory. The Journal of Chemical Physics. 138: 134108. PMID 23574209 DOI: 10.1063/1.4796523  0.791
2012 Datta D, Nooijen M. Multireference equation-of-motion coupled cluster theory. The Journal of Chemical Physics. 137: 204107. PMID 23205981 DOI: 10.1063/1.4766361  0.798
2012 Huntington LM, Hansen A, Neese F, Nooijen M. Accurate thermochemistry from a parameterized coupled-cluster singles and doubles model and a local pair natural orbital based implementation for applications to larger systems. The Journal of Chemical Physics. 136: 064101. PMID 22360163 DOI: 10.1063/1.3682325  0.604
2012 Lin N, Solheim H, Ruud K, Nooijen M, Santoro F, Zhao X, Kwit M, Skowronek P. Vibrationally resolved circular dichroism spectra of a molecule with isotopically engendered chirality. Physical Chemistry Chemical Physics : Pccp. 14: 3669-80. PMID 22314548 DOI: 10.1039/C2Cp23584F  0.34
2011 Datta D, Kong L, Nooijen M. A state-specific partially internally contracted multireference coupled cluster approach. The Journal of Chemical Physics. 134: 214116. PMID 21663353 DOI: 10.1063/1.3592494  0.793
2010 Huntington LMJ, Nooijen M. pCCSD: parameterized coupled-cluster theory with single and double excitations. Journal of Chemical Physics. 133: 184109-184109. PMID 21073215 DOI: 10.1063/1.3494113  0.52
2010 Kong L, Nooijen M, Mukherjee D. An algebraic proof of generalized Wick theorem. The Journal of Chemical Physics. 132: 234107. PMID 20572689 DOI: 10.1063/1.3439395  0.492
2009 Hartono A, Lu Q, Henretty T, Krishnamoorthy S, Zhang H, Baumgartner G, Bernholdt DE, Nooijen M, Pitzer R, Ramanujam J, Sadayappan P. Performance optimization of tensor contraction expressions for many-body methods in quantum chemistry. The Journal of Physical Chemistry. A. 113: 12715-23. PMID 19888780 DOI: 10.1021/Jp9051215  0.392
2009 Kong L, Shamasundar KR, Demel O, Nooijen M. State specific equation of motion coupled cluster method in general active space. Journal of Chemical Physics. 130: 114101-114101. PMID 19317525 DOI: 10.1063/1.3089302  0.55
2009 Nooijen M. Chapter 4 Reflections on Formal Density Functional Theory Advances in Quantum Chemistry. 56: 181-216. DOI: 10.1016/S0065-3276(08)00404-8  0.314
2008 Demel O, Shamasundar KR, Kong L, Nooijen M. Application of Double Ionization State-Specific Equation of Motion Coupled Cluster Method to Organic Diradicals Journal of Physical Chemistry A. 112: 11895-11902. PMID 18956856 DOI: 10.1021/Jp800577Q  0.538
2008 Zgid D, Nooijen M. The density matrix renormalization group self-consistent field method: orbital optimization with the density matrix renormalization group method in the active space. The Journal of Chemical Physics. 128: 144116. PMID 18412432 DOI: 10.1063/1.2883981  0.69
2008 Zgid D, Nooijen M. Obtaining the two-body density matrix in the density matrix renormalization group method. The Journal of Chemical Physics. 128: 144115. PMID 18412431 DOI: 10.1063/1.2883980  0.675
2008 Zgid D, Nooijen M. On the spin and symmetry adaptation of the density matrix renormalization group method. The Journal of Chemical Physics. 128: 014107. PMID 18190185 DOI: 10.1063/1.2814150  0.661
2008 Kong L, Nooijen M. Study of energetics of end‐on and side‐on peroxide coordination in ligated Cu2O2 models with State‐Specific Equation of Motion Coupled Cluster Method International Journal of Quantum Chemistry. 108: 2097-2107. DOI: 10.1002/Qua.21719  0.543
2007 Neugebauer J, Jan Baerends E, Nooijen M. Vibronic structure of the permanganate absorption spectrum from time-dependent density functional calculations. The Journal of Physical Chemistry. A. 109: 1168-79. PMID 16833427 DOI: 10.1021/jp0456990  0.33
2006 Auer AA, Nooijen M. Dynamically screened local correlation method using enveloping localized orbitals. Journal of Chemical Physics. 125: 24104-24104. PMID 16848574 DOI: 10.1063/1.2209685  0.487
2006 Auer AA, Baumgartner G, Bernholdt DE, Bibireata A, Choppella V, Cociorva D, Gao X, Harrison R, Krishnamoorthy S, Krishnan S, Lam CC, Lu Q, Nooijen M, Pitzer R, Ramanujam J, et al. Automatic code generation for many-body electronic structure methods: The tensor contraction engine Molecular Physics. 104: 211-228. DOI: 10.1080/00268970500275780  0.334
2006 Nooijen M, Le Roy RJ. Orbital invariant single-reference coupled electron pair approximation with extensive renormalized triples correction Journal of Molecular Structure: Theochem. 768: 25-43. DOI: 10.1016/J.Theochem.2006.05.017  0.429
2006 Nooijen M. Investigation of Herzberg–Teller Franck–Condon approaches and classical simulations to include effects due to vibronic coupling in circular dichroism spectra: The case of dimethyloxirane continued International Journal of Quantum Chemistry. 106: 2489-2510. DOI: 10.1002/Qua.21044  0.357
2005 Hazra A, Nooijen M. Comparison of various franck-condon and vibronic coupling approaches for simulating electronic spectra: The case of the lowest photoelectron band of ethylene Physical Chemistry Chemical Physics. 7: 1759-1771. PMID 19787936 DOI: 10.1039/B500055F  0.748
2005 Hazra A, Nooijen M. Vibronic coupling in the excited cationic states of ethylene: simulation of the photoelectron spectrum between 12 and 18 eV. The Journal of Chemical Physics. 122: 204327. PMID 15945744 DOI: 10.1063/1.1924594  0.758
2005 Nooijen M, Shamasundar KR. A Case Study of State-Specific and State-Averaged Brueckner Equation-of-Motion Coupled-Cluster Theory: The Ionic-Covalent Avoided Crossing in Lithium Fluoride Collection of Czechoslovak Chemical Communications. 70: 1082-1108. DOI: 10.1135/Cccc20051082  0.557
2005 Nooijen M, Shamasundar KR, Mukherjee D. Reflections on size-extensivity, size-consistency and generalized extensivity in many-body theory Molecular Physics. 103: 2277-2298. DOI: 10.1080/00268970500083952  0.585
2005 Neugebauer J, Baerends EJ, Nooijen M. Vibronic structure of the permanganate absorption spectrum from time-dependent density functional calculations Journal of Physical Chemistry A. 109: 1168-1179. DOI: 10.1021/Jp0456990  0.599
2004 Hirata S, Fan PD, Auer AA, Nooijen M, Piecuch P. Combined coupled-cluster and many-body perturbation theories. The Journal of Chemical Physics. 121: 12197-207. PMID 15606238 DOI: 10.1063/1.1814932  0.665
2004 Neugebauer J, Baerends EJ, Nooijen M. Vibronic coupling and double excitations in linear response time-dependent density functional calculations: dipole-allowed states of N2. The Journal of Chemical Physics. 121: 6155-66. PMID 15446909 DOI: 10.1063/1.1785775  0.634
2004 Hazra A, Chang HH, Nooijen M. First principles simulation of the UV absorption spectrum of ethylene using the vertical Franck-Condon approach. The Journal of Chemical Physics. 121: 2125-36. PMID 15260766 DOI: 10.1063/1.1768173  0.743
2003 Tobita M, Perera SA, Musial M, Bartlett RJ, Nooijen M, Lee JS. Critical comparison of single-reference and multireference coupled-cluster methods: Geometry, harmonic frequencies, and excitation energies of N2O2 The Journal of Chemical Physics. 119: 10713-10723. DOI: 10.1063/1.1619952  0.794
2003 Nooijen M, Wladyslawski M, Hazra A. Cumulant approach to the direct calculation of reduced density matrices: A critical analysis Journal of Chemical Physics. 118: 4832-4848. DOI: 10.1063/1.1545779  0.725
2003 Nooijen M. First-principles simulation of the UV absorption spectrum of ketene International Journal of Quantum Chemistry. 95: 768-783. DOI: 10.1002/Qua.10724  0.403
2003 Hazra A, Nooijen M. Derivation and Efficient Implementation of a Recursion Formula to Calculate Harmonic Franck-Condon Factors for Polyatomic Molecules International Journal of Quantum Chemistry. 95: 643-657. DOI: 10.1002/Qua.10723  0.676
2002 Nooijen M. State Selective Equation of Motion Coupled Cluster Theory: Some Preliminary Results International Journal of Molecular Sciences. 3: 656-675. DOI: 10.3390/I3060656  0.559
2001 Hirata S, Nooijen M, Grabowski I, Bartlett RJ. Erratum: “Perturbative corrections to coupled-cluster and equation-of-motion coupled-cluster energies: A determinantal analysis” [J. Chem. Phys. 114, 3919 (2001)] The Journal of Chemical Physics. 115: 3967-3968. DOI: 10.1063/1.1388549  0.7
2001 Hirata S, Nooijen M, Grabowski I, Bartlett RJ. Perturbative corrections to coupled-cluster and equation-of-motion coupled-cluster energies: A determinantal analysis The Journal of Chemical Physics. 114: 3919-3928. DOI: 10.1063/1.1346578  0.673
2001 Nooijen M, Lotrich V. Towards a general multireference coupled cluster method: automated implementation of open-shell CCSD method for doublet states Journal of Molecular Structure-Theochem. 547: 253-267. DOI: 10.1016/S0166-1280(01)00475-4  0.476
2000 Nooijen M. Can the eigenstates of a many-body hamiltonian Be represented exactly using a general two-body cluster expansion? Physical Review Letters. 84: 2108-2111. PMID 11017220 DOI: 10.1103/Physrevlett.84.2108  0.405
2000 Nooijen M, Lotrich V. Extended similarity transformed equation-of-motion coupled cluster theory (extended-STEOM-CC): Applications to doubly excited states and transition metal compounds Journal of Chemical Physics. 113: 494-507. DOI: 10.1063/1.481828  0.542
2000 Nooijen M, Lotrich V. Brueckner based generalized coupled cluster theory: Implicit inclusion of higher excitation effects Journal of Chemical Physics. 113: 4549-4557. DOI: 10.1063/1.1288912  0.519
2000 Nooijen M. Electronic Excitation Spectrum of s-Tetrazine: An Extended-STEOM-CCSD Study Journal of Physical Chemistry A. 104: 4553-4561. DOI: 10.1021/Jp993983Z  0.484
2000 Meissner L, Nooijen M. The coupled-cluster correction to multi-reference configuration interaction method: application to excited states Chemical Physics Letters. 316: 501-509. DOI: 10.1016/S0009-2614(99)01209-9  0.513
2000 Hirata S, Nooijen M, Bartlett RJ. High-order determinantal equation-of-motion coupled-cluster calculations for ionized and electron-attached states Chemical Physics Letters. 328: 459-468. DOI: 10.1016/S0009-2614(00)00965-9  0.676
2000 Hirata S, Nooijen M, Bartlett RJ. High-order determinantal equation-of-motion coupled-cluster calculations for electronic excited states Chemical Physics Letters. 326: 255-262. DOI: 10.1016/S0009-2614(00)00772-7  0.696
1999 Nooijen M. Combining coupled cluster and perturbation theory Journal of Chemical Physics. 111: 10815-10826. DOI: 10.1063/1.480445  0.505
1999 Nooijen M. Possibilities for a density matrix theory Journal of Chemical Physics. 111: 8356-8365. DOI: 10.1063/1.480177  0.336
1999 Peterka DS, Ahmed M, Suits AG, Wilson KJ, Korkin A, Nooijen M, Bartlett RJ. Erratum: “Unraveling the mysteries of metastable O4*” [J. Chem. Phys. 110, 6095 (1999)] The Journal of Chemical Physics. 111: 5279-5279. DOI: 10.1063/1.479742  0.402
1999 Gwaltney SR, Bartlett RJ, Nooijen M. Gradients for the similarity transformed equation-of-motion coupled-cluster method Journal of Chemical Physics. 111: 58-64. DOI: 10.1063/1.479361  0.744
1999 Nayak SK, Nooijen M, Jena P. Isomerism and Novel Magnetic Order in Mn13 Cluster Journal of Physical Chemistry A. 103: 9853-9856. DOI: 10.1021/Jp992581O  0.358
1999 Parusel ABJ, Köhler G, Nooijen M. A Coupled-Cluster Analysis Of The Electronic Excited States In Aminobenzonitriles Journal of Physical Chemistry A. 103: 4056-4064. DOI: 10.1021/Jp984346W  0.545
1999 Nooijen M. Similarity transformed equation of motion coupled-cluster study of excited states of selected azabenzenes Spectrochimica Acta Part a: Molecular and Biomolecular Spectroscopy. 55: 539-559. DOI: 10.1016/S1386-1425(98)00261-3  0.565
1998 Gutsev GL, Nooijen M, Bartlett RJ. Valence and excited states ofLiH− Physical Review A. 57: 1646-1651. DOI: 10.1103/Physreva.57.1646  0.506
1998 Nooijen M, Bartlett RJ. Elimination of Coulombic infinities through transformation of the Hamiltonian The Journal of Chemical Physics. 109: 8232-8240. DOI: 10.1063/1.477485  0.486
1998 Korkin AA, Nooijen M, and RJB,, Christe KO. Theoretical Study of the Bicyclic Nitrogen Tetroxide Cation, NO4+ Journal of Physical Chemistry A. 102: 1837-1842. DOI: 10.1021/Jp973138L  0.482
1997 Nooijen M, Bartlett RJ. Similarity transformed equation-of-motion coupled-cluster theory: Details, examples, and comparisons The Journal of Chemical Physics. 107: 6812-6830. DOI: 10.1063/1.474922  0.631
1997 Rozyczko PB, Perera SA, Nooijen M, Bartlett RJ. Correlated calculations of molecular dynamic polarizabilities The Journal of Chemical Physics. 107: 6736-6747. DOI: 10.1063/1.474917  0.582
1997 Nooijen M, Bartlett RJ. A new method for excited states: Similarity transformed equation-of-motion coupled-cluster theory The Journal of Chemical Physics. 106: 6441-6448. DOI: 10.1063/1.474000  0.681
1997 Nooijen M, Bartlett RJ. Similarity transformed equation-of-motion coupled-cluster study of ionized, electron attached, and excited states of free base porphin The Journal of Chemical Physics. 106: 6449-6455. DOI: 10.1063/1.473635  0.673
1997 Gutsev GL, Nooijen M, Bartlett RJ. Valence and excited dipole-bound states of polar diatomic anions: LiH−, LiF−, LiCl−, NaH−, NaF−, NaCl−, BeO−, and MgO− Chemical Physics Letters. 276: 13-19. DOI: 10.1016/S0009-2614(97)88028-1  0.542
1997 Nooijen M, Ajith Perera S, Bartlett RJ. Partitioned equation-of-motion coupled cluster approach to indirect nuclear spin-spin coupling constants Chemical Physics Letters. 266: 456-464. DOI: 10.1016/S0009-2614(97)00048-1  0.635
1997 Nooijen M, Bartlett RJ. Analysis of long-range effects in many-body correlation approaches for one-dimensional periodic systems International Journal of Quantum Chemistry. 63: 601-614. DOI: 10.1002/(Sici)1097-461X(1997)63:3<601::Aid-Qua1>3.0.Co;2-#  0.427
1996 Perera SA, Nooijen M, Bartlett RJ. Electron correlation effects on the theoretical calculation of nuclear magnetic resonance spin–spin coupling constants The Journal of Chemical Physics. 104: 3290-3305. DOI: 10.1063/1.471092  0.606
1996 Nooijen M, Bartlett RJ. General spin adaptation of open‐shell coupled cluster theory The Journal of Chemical Physics. 104: 2652-2668. DOI: 10.1063/1.471010  0.532
1996 Nooijen M. Many‐body similarity transformations generated by normal ordered exponential excitation operators Journal of Chemical Physics. 104: 2638-2651. DOI: 10.1063/1.470988  0.397
1996 Gwaltney SR, Nooijen M, Bartlett RJ. Simplified methods for equation-of-motion coupled-cluster excited state calculations Chemical Physics Letters. 248: 189-198. DOI: 10.1016/0009-2614(95)01329-6  0.798
1995 Szalay PG, Nooijen M, Bartlett RJ. Alternative ansätze in single reference coupled-cluster theory. III. A critical analysis of different methods Journal of Chemical Physics. 103: 281-298. DOI: 10.1063/1.469641  0.597
1995 Nooijen M, Bartlett RJ. Description of core‐excitation spectra by the open‐shell electron‐attachment equation‐of‐motion coupled cluster method The Journal of Chemical Physics. 102: 6735-6756. DOI: 10.1063/1.469147  0.65
1995 Nooijen M, Snijders JG. Second order many-body perturbation approximations to the Coupled Cluster Green's Function. Journal of Chemical Physics. 102: 1681-1688. DOI: 10.1063/1.468900  0.518
1995 Meissner L, Nooijen M. Effective and intermediate Hamiltonians obtained by similarity transformations Journal of Chemical Physics. 102: 9604-9614. DOI: 10.1063/1.468777  0.378
1995 Nooijen M, Bartlett RJ. Equation of motion coupled cluster method for electron attachment The Journal of Chemical Physics. 102: 3629-3647. DOI: 10.1063/1.468592  0.675
1993 Nooijen M, Snijders JG. Coupled cluster Green's function method: Working equations and applications International Journal of Quantum Chemistry. 48: 15-48. DOI: 10.1002/Qua.560480103  0.716
1993 Nooijen M, Snijders JG. Diagrammatic analysis and application of the coupled cluster response approach to ground-state expectation values International Journal of Quantum Chemistry. 47: 3-47. DOI: 10.1002/Qua.560470103  0.717
1992 Nooijen M, Snijders JG. Coupled cluster approach to the single-particle Green's function International Journal of Quantum Chemistry. 44: 55-83. DOI: 10.1002/Qua.560440808  0.683
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