Karol Kowalski, Ph.D. - Publications

Affiliations: 
Pacific Northwest National Laboratory, Richland, WA, United States 
Area:
quantum chemistry, parallel computing
Website:
http://emslbios.pnl.gov/bios/biosketch.nsf/bynameinit/kowalski_k

165 high-probability publications. We are testing a new system for linking publications to authors. You can help! If you notice any inaccuracies, please sign in and mark papers as correct or incorrect matches. If you identify any major omissions or other inaccuracies in the publication list, please let us know.

Year Citation  Score
2024 Vila FD, Rehr JJ, Kowalski K, Peng B. RT-EOM-CCSD Calculations of Inner and Outer Valence Ionization Energies and Spectral Functions. Journal of Chemical Theory and Computation. PMID 38422509 DOI: 10.1021/acs.jctc.3c01371  0.373
2023 Mejia-Rodriguez D, Aprà E, Autschbach J, Bauman NP, Bylaska EJ, Govind N, Hammond JR, Kowalski K, Kunitsa A, Panyala A, Peng B, Rehr JJ, Song H, Tretiak S, Valiev M, et al. NWChem: Recent and Ongoing Developments. Journal of Chemical Theory and Computation. PMID 37458314 DOI: 10.1021/acs.jctc.3c00421  0.667
2023 Pathak H, Panyala A, Peng B, Bauman NP, Mutlu E, Rehr JJ, Vila FD, Kowalski K. Real-Time Equation-of-Motion Coupled-Cluster Cumulant Green's Function Method: Heterogeneous Parallel Implementation Based on the Tensor Algebra for Many-Body Methods Infrastructure. Journal of Chemical Theory and Computation. 19: 2248-2257. PMID 37096369 DOI: 10.1021/acs.jctc.3c00045  0.37
2023 Unsleber JP, Liu H, Talirz L, Weymuth T, Mörchen M, Grofe A, Wecker D, Stein CJ, Panyala A, Peng B, Kowalski K, Troyer M, Reiher M. High-throughput ab initio reaction mechanism exploration in the cloud with automated multi-reference validation. The Journal of Chemical Physics. 158: 084803. PMID 36859110 DOI: 10.1063/5.0136526  0.409
2023 Shee A, Yeh CN, Peng B, Kowalski K, Zgid D. Triple Excitations in Green's Function Coupled Cluster Solver for Studies of Strongly Correlated Systems in the Framework of Self-Energy Embedding Theory. The Journal of Physical Chemistry Letters. 14: 2416-2424. PMID 36856741 DOI: 10.1021/acs.jpclett.2c03616  0.405
2023 Kowalski K. Sub-system self-consistency in coupled cluster theory. The Journal of Chemical Physics. 158: 054101. PMID 36754799 DOI: 10.1063/5.0125696  0.396
2022 Makoś MZ, Gurunathan PK, Raugei S, Kowalski K, Glezakou VA, Rousseau R. Modeling Absolute Redox Potentials of Ferrocene in the Condensed Phase. The Journal of Physical Chemistry Letters. 13: 10005-10010. PMID 36264148 DOI: 10.1021/acs.jpclett.2c02447  0.303
2022 Vila FD, Rehr JJ, Pathak H, Peng B, Panyala A, Mutlu E, Bauman NP, Kowalski K. Real-time equation-of-motion CC cumulant and CC Green's function simulations of photoemission spectra of water and water dimer. The Journal of Chemical Physics. 157: 044101. PMID 35922363 DOI: 10.1063/5.0099192  0.407
2022 Bauman NP, Kowalski K. Coupled cluster downfolding methods: The effect of double commutator terms on the accuracy of ground-state energies. The Journal of Chemical Physics. 156: 094106. PMID 35259890 DOI: 10.1063/5.0076260  0.407
2021 Bylaska EJ, Song D, Bauman NP, Kowalski K, Claudino D, Humble TS. Quantum Solvers for Plane-Wave Hamiltonians: Abridging Virtual Spaces Through the Optimization of Pairwise Correlations. Frontiers in Chemistry. 9: 603019. PMID 33816434 DOI: 10.3389/fchem.2021.603019  0.66
2021 Kowalski K, Bair R, Bauman NP, Boschen JS, Bylaska EJ, Daily J, de Jong WA, Dunning T, Govind N, Harrison RJ, Keçeli M, Keipert K, Krishnamoorthy S, Kumar S, Mutlu E, et al. From NWChem to NWChemEx: Evolving with the Computational Chemistry Landscape. Chemical Reviews. PMID 33788546 DOI: 10.1021/acs.chemrev.0c00998  0.689
2020 Brabec J, Brandejs J, Kowalski K, Xantheas S, Legeza Ö, Veis L. Massively parallel quantum chemical density matrix renormalization group method. Journal of Computational Chemistry. PMID 33377527 DOI: 10.1002/jcc.26476  0.324
2020 Yang C, Brabec J, Veis L, Williams-Young DB, Kowalski K. Solving Coupled Cluster Equations by the Newton Krylov Method. Frontiers in Chemistry. 8: 590184. PMID 33363108 DOI: 10.3389/fchem.2020.590184  0.378
2020 Bauman NP, Liu H, Bylaska EJ, Krishnamoorthy S, Low GH, Granade CE, Wiebe N, Baker NA, Peng B, Roetteler M, Troyer M, Kowalski K. Toward Quantum Computing for High-Energy Excited States in Molecular Systems: Quantum Phase Estimations of Core-Level States. Journal of Chemical Theory and Computation. PMID 33332965 DOI: 10.1021/acs.jctc.0c00909  0.618
2020 Metcalf M, Bauman NP, Kowalski K, de Jong WA. Resource Efficient Chemistry on Quantum Computers with the Variational Quantum Eigensolver and The Double Unitary Coupled-Cluster Approach. Journal of Chemical Theory and Computation. PMID 32915568 DOI: 10.1021/acs.jctc.0c00421  0.358
2020 Kowalski K, Bauman NP. Publisher's Note: "Sub-system quantum dynamics using coupled cluster downfolding techniques" [J. Chem. Phys. 152, 244127 (2020)]. The Journal of Chemical Physics. 153: 049902. PMID 32752655 DOI: 10.1063/5.0021137  0.311
2020 Kowalski K, Bauman NP. Sub-system quantum dynamics using coupled cluster downfolding techniques. The Journal of Chemical Physics. 152: 244127. PMID 32610963 DOI: 10.1063/5.0008436  0.397
2020 Barca GMJ, Bertoni C, Carrington L, Datta D, De Silva N, Deustua JE, Fedorov DG, Gour JR, Gunina AO, Guidez E, Harville T, Irle S, Ivanic J, Kowalski K, Leang SS, et al. Recent developments in the general atomic and molecular electronic structure system. The Journal of Chemical Physics. 152: 154102. PMID 32321259 DOI: 10.1063/5.0005188  0.783
2020 Peng B, Kowalski K, Panyala A, Krishnamoorthy S. Green's function coupled cluster simulation of the near-valence ionizations of DNA-fragments. The Journal of Chemical Physics. 152: 011101. PMID 31914770 DOI: 10.1063/1.5138658  0.334
2020 Bauman NP, Peng B, Kowalski K. Coupled Cluster Green's function formulations based on the effective Hamiltonians Molecular Physics. 1-11. DOI: 10.1080/00268976.2020.1725669  0.483
2019 Bauman NP, Low GH, Kowalski K. Quantum simulations of excited states with active-space downfolded Hamiltonians. The Journal of Chemical Physics. 151: 234114. PMID 31864245 DOI: 10.1063/1.5128103  0.348
2019 Bauman NP, Bylaska EJ, Krishnamoorthy S, Low GH, Wiebe N, Granade CE, Roetteler M, Troyer M, Kowalski K. Downfolding of many-body Hamiltonians using active-space models: Extension of the sub-system embedding sub-algebras approach to unitary coupled cluster formalisms. The Journal of Chemical Physics. 151: 014107. PMID 31272173 DOI: 10.1063/1.5094643  0.684
2019 Peng B, Van Beeumen R, Williams-Young DB, Kowalski K, Yang C. Approximate Green's Function Coupled Cluster Method Employing Effective Dimension Reduction. Journal of Chemical Theory and Computation. PMID 30951302 DOI: 10.1021/Acs.Jctc.9B00172  0.432
2018 Peng B, Kowalski K. Green's function coupled cluster formulations utilizing extended inner excitations. The Journal of Chemical Physics. 149: 214102. PMID 30525725 DOI: 10.1063/1.5046529  0.502
2018 Peng B, Kowalski K. Green's function coupled-cluster approach: Simulating photoelectron spectra for molecular systems. Journal of Chemical Theory and Computation. PMID 29957945 DOI: 10.1021/Acs.Jctc.8B00313  0.484
2018 Peng B, Kowalski K. Properties of advanced coupled-cluster Green's function Molecular Physics. 116: 561-569. DOI: 10.1080/00268976.2017.1351630  0.454
2018 Kowalski K. Properties of coupled-cluster equations originating in excitation sub-algebras The Journal of Chemical Physics. 148: 094104. DOI: 10.1063/1.5010693  0.474
2017 Peng B, Kowalski K. Highly efficient and scalable compound decomposition of two-electron integral tensor and its application in coupled cluster calculations. Journal of Chemical Theory and Computation. PMID 28834428 DOI: 10.1021/Acs.Jctc.7B00605  0.45
2017 Moore B, Schrader RL, Kowalski K, Autschbach J. Electronic π-to-π* Excitations of Rhodamine Dyes Exhibit a Time-Dependent Kohn-Sham Theory "Cyanine Problem". Chemistryopen. 6: 385-392. PMID 28638771 DOI: 10.1002/Open.201700046  0.497
2017 Berardo E, Kaplan F, Bhaskaran-Nair K, Shelton WA, van Setten MJ, Kowalski K, Zwijnenburg MA. Benchmarking the Fundamental Electronic Properties of small TiO2 Nanoclusters by GW and Coupled Cluster Theory Calculations. Journal of Chemical Theory and Computation. PMID 28628314 DOI: 10.1021/Acs.Jctc.7B00538  0.426
2017 Pirojsirikul T, Götz AW, Weare J, Walker RC, Kowalski K, Valiev M. Combined quantum-mechanical molecular mechanics calculations with NWChem and AMBER: Excited state properties of green fluorescent protein chromophore analogue in aqueous solution. Journal of Computational Chemistry. PMID 28470855 DOI: 10.1002/Jcc.24804  0.454
2017 Peng B, Govind N, Aprà E, Klemm M, Hammond JR, Kowalski K. Coupled Cluster Studies of Ionization Potentials and Electron Affinities of Single Walled Carbon Nanotubes. The Journal of Physical Chemistry. A. PMID 28102672 DOI: 10.1021/Acs.Jpca.6B10874  0.703
2017 Lang J, Švaňa M, Demel O, Brabec J, Kedžuch S, Noga J, Kowalski K, Pittner J. A MRCC study of the isomerisation of cyclopropane Molecular Physics. 115: 2743-2754. DOI: 10.1080/00268976.2017.1317112  0.457
2017 Peng B, Kowalski K. Low-rank factorization of electron integral tensors and its application in electronic structure theory Chemical Physics Letters. 672: 47-53. DOI: 10.1016/J.Cplett.2017.01.056  0.403
2016 Brabec J, Banik S, Kowalski K, Pittner J. Perturbative universal state-selective correction for state-specific multi-reference coupled cluster methods. The Journal of Chemical Physics. 145: 164106. PMID 27802607 DOI: 10.1063/1.4965826  0.494
2016 Bhaskaran-Nair K, Kowalski K, Shelton WA. Coupled cluster Green function: Model involving single and double excitations. The Journal of Chemical Physics. 144: 144101. PMID 27083702 DOI: 10.1063/1.4944960  0.55
2016 Aprà E, Kowalski K. Implementation of high-order multi-reference coupled-cluster methods on Intel many integrated core architecture. Journal of Chemical Theory and Computation. PMID 26808463 DOI: 10.1021/Acs.Jctc.5B00957  0.437
2016 Ma X, Hall RW, Löffler F, Kowalski K, Bhaskaran-Nair K, Jarrell M, Moreno J. Sign Learning Kink-based (SiLK) Quantum Monte Carlo for molecular systems. The Journal of Chemical Physics. 144: 014101. PMID 26747795 DOI: 10.1063/1.4939145  0.331
2016 Peng B, Kowalski K. Coupled-cluster Green's function: Analysis of properties originating in the exponential parametrization of the ground-state wave function Physical Review A. 94: 62512. DOI: 10.1103/Physreva.94.062512  0.456
2016 Hu HS, Zhao YF, Hammond JR, Bylaska EJ, Aprà E, Van Dam HJJ, Li J, Govind N, Kowalski K. Theoretical studies of the global minima and polarizabilities of small lithium clusters Chemical Physics Letters. 644: 235-242. DOI: 10.1016/J.Cplett.2015.11.049  0.782
2015 Bhaskaran-Nair K, Valiev M, Deng SH, Shelton WA, Kowalski K, Wang XB. Probing microhydration effect on the electronic structure of the GFP chromophore anion: Photoelectron spectroscopy and theoretical investigations. The Journal of Chemical Physics. 143: 224301. PMID 26671369 DOI: 10.1063/1.4936252  0.433
2015 Moore B, Sun H, Govind N, Kowalski K, Autschbach J. Charge-Transfer Versus Charge-Transfer-Like Excitations Revisited. Journal of Chemical Theory and Computation. 11: 3305-3320. PMID 26575765 DOI: 10.1021/Acs.Jctc.5B00335  0.362
2015 Banik S, Ravichandran L, Brabec J, Huba? I, Kowalski K, Pittner J. Iterative universal state selective correction for the Brillouin-Wigner multireference coupled-cluster theory. The Journal of Chemical Physics. 142: 114106. PMID 25796230 DOI: 10.1063/1.4914311  0.506
2015 Goszczy?ski TM, Kowalski K, Le?nikowski ZJ, Boraty?ski J. Solid state, thermal synthesis of site-specific protein-boron cluster conjugates and their physicochemical and biochemical properties. Biochimica Et Biophysica Acta. 1850: 411-8. PMID 25445715 DOI: 10.1016/j.bbagen.2014.11.015  0.352
2015 Bhaskaran-Nair K, Kowalski K, Jarrell M, Moreno J, Shelton WA. Equation of motion coupled cluster methods for electron attachment and ionization potential in polyacenes Chemical Physics Letters. 641: 146-152. DOI: 10.1016/J.Cplett.2015.10.071  0.437
2014 Anisimov VM, Bauer GH, Chadalavada K, Olson RM, Glenski JW, Kramer WT, Aprà E, Kowalski K. Optimization of the Coupled Cluster Implementation in NWChem on Petascale Parallel Architectures. Journal of Chemical Theory and Computation. 10: 4307-16. PMID 26588127 DOI: 10.1021/Ct500404C  0.489
2014 Kowalski K, Bhaskaran-Nair K, Shelton WA. Coupled-cluster representation of Green function employing modified spectral resolutions of similarity transformed Hamiltonians. The Journal of Chemical Physics. 141: 094102. PMID 25194359 DOI: 10.1063/1.4893527  0.46
2014 Bhaskaran-Nair K, Kowalski K, Moreno J, Jarrell M, Shelton WA. Equation of motion coupled cluster methods for electron attachment and ionization potential in fullerenes C60 and C70. The Journal of Chemical Physics. 141: 074304. PMID 25149783 DOI: 10.1063/1.4891934  0.502
2014 Hu HS, Bhaskaran-Nair K, Aprà E, Govind N, Kowalski K. Toward enabling large-scale open-shell equation-of-motion coupled cluster calculations: triplet states of β-carotene. The Journal of Physical Chemistry. A. 118: 9087-93. PMID 24905471 DOI: 10.1021/Jp5021214  0.582
2014 Berardo E, Hu HS, Shevlin SA, Woodley SM, Kowalski K, Zwijnenburg MA. Modeling Excited States in TiO2 Nanoparticles: On the Accuracy of a TD-DFT Based Description. Journal of Chemical Theory and Computation. 10: 1189-1199. PMID 24795544 DOI: 10.1021/Ct4010273  0.346
2014 Mccraw H, Danalis A, Herault T, Bosilca G, Dongarra J, Kowalski K, Windus TL. POSTER: Utilizing dataflow-based execution for coupled cluster methods 2014 Ieee International Conference On Cluster Computing, Cluster 2014. 296-297. DOI: 10.1109/CLUSTER.2014.6968738  0.429
2014 Anisimov VM, Bauer GH, Chadalavada K, Olson RM, Glenski JW, Kramer WTC, Aprà E, Kowalski K. Optimization of the coupled cluster implementation in nwchem on petascale parallel architectures Journal of Chemical Theory and Computation. 10: 4307-4316. DOI: 10.1021/ct500404c  0.35
2014 Pederzoli M, Sobek L, Brabec J, Kowalski K, Cwiklik L, Pittner J. Fluorescence of PRODAN in water: A computational QM/MM MD study Chemical Physics Letters. 597: 57-62. DOI: 10.1016/J.Cplett.2014.02.031  0.336
2014 Aprà E, Kowalski K, Hammond JR, Klemm M. NWChem: Quantum Chemistry Simulations at Scale. High Performance Parallelism Pearls: Multicore and Many-Core Programming Approaches. 287-306. DOI: 10.1016/B978-0-12-802118-7.00017-0  0.487
2013 Bhaskaran-Nair K, Ma W, Krishnamoorthy S, Villa O, van Dam HJ, Aprà E, Kowalski K. Noniterative Multireference Coupled Cluster Methods on Heterogeneous CPU-GPU Systems. Journal of Chemical Theory and Computation. 9: 1949-57. PMID 26583545 DOI: 10.1021/Ct301130U  0.499
2013 Hu HS, Kowalski K. Excitation Energies with Cost-Reduced Variant of the Active-Space EOMCCSDT Method: The EOMCCSDt-3̅ Approach. Journal of Chemical Theory and Computation. 9: 4761-8. PMID 26583394 DOI: 10.1021/Ct400501Z  0.498
2013 Berardo E, Hu HS, Kowalski K, Zwijnenburg MA. Coupled cluster calculations on TiO2 nanoclusters. The Journal of Chemical Physics. 139: 064313. PMID 23947861 DOI: 10.1063/1.4817536  0.593
2013 Tecmer P, Govind N, Kowalski K, de Jong WA, Visscher L. Reliable modeling of the electronic spectra of realistic uranium complexes. The Journal of Chemical Physics. 139: 034301. PMID 23883021 DOI: 10.1063/1.4812360  0.502
2013 Bhaskaran-Nair K, Kowalski K. Bridging single and multireference coupled cluster theories with universal state selective formalism. The Journal of Chemical Physics. 138: 204114. PMID 23742461 DOI: 10.1063/1.4806768  0.564
2013 Ma W, Krishnamoorthy S, Villa O, Kowalski K, Agrawal G. Optimizing tensor contraction expressions for hybrid CPU-GPU execution Cluster Computing. 16: 131-155. DOI: 10.1007/S10586-011-0179-2  0.428
2013 Sun H, Law CK, Kowalski K, Bhaskaran-Nair K. Kinetics Study of Reaction CH3N•hNH2 + OH by multireference second-order perturbation theory and multireference coupled-cluster theory 8th Us National Combustion Meeting 2013. 2: 1763-1767.  0.318
2012 Brabec J, Pittner J, van Dam HJ, Aprà E, Kowalski K. Parallel Implementation of Multireference Coupled-Cluster Theories Based on the Reference-Level Parallelism. Journal of Chemical Theory and Computation. 8: 487-97. PMID 26596599 DOI: 10.1021/ct200809m  0.328
2012 Bhaskaran-Nair K, Kowalski K. Note: excited state studies of ozone using state-specific multireference coupled cluster methods. The Journal of Chemical Physics. 137: 216101. PMID 23231266 DOI: 10.1063/1.4769775  0.596
2012 Brabec J, Bhaskaran-Nair K, Govind N, Pittner J, Kowalski K. Communication: Application of state-specific multireference coupled cluster methods to core-level excitations. The Journal of Chemical Physics. 137: 171101. PMID 23145708 DOI: 10.1063/1.4764355  0.569
2012 Bhaskaran-Nair K, Brabec J, Aprà E, van Dam HJ, Pittner J, Kowalski K. Implementation of the multireference Brillouin-Wigner and Mukherjee's coupled cluster methods with non-iterative triple excitations utilizing reference-level parallelism. The Journal of Chemical Physics. 137: 094112. PMID 22957560 DOI: 10.1063/1.4747698  0.571
2012 Hou GL, Wen H, Lopata K, Zheng WJ, Kowalski K, Govind N, Wang XB, Xantheas SS. A combined gas-phase photoelectron spectroscopic and theoretical study of Zeise's anion and its bromine and iodine analogues. Angewandte Chemie (International Ed. in English). 51: 6356-60. PMID 22565588 DOI: 10.1002/Anie.201201959  0.419
2012 Brabec J, van Dam HJ, Pittner J, Kowalski K. Universal state-selective corrections to multi-reference coupled-cluster theories with single and double excitations. The Journal of Chemical Physics. 136: 124102. PMID 22462830 DOI: 10.1063/1.3692969  0.563
2012 Lai PW, Zhang H, Rajbhandari S, Valeev E, Kowalski K, Sadayappan P. Effective utilization of tensor symmetry in operation optimization of tensor contraction expressions Procedia Computer Science. 9: 412-421. DOI: 10.1016/J.Procs.2012.04.044  0.384
2012 Brabec J, Bhaskaran-Nair K, Kowalski K, Pittner J, Van Dam HJJ. Towards large-scale calculations with State-Specific Multireference Coupled Cluster methods: Studies on dodecane, naphthynes, and polycarbenes Chemical Physics Letters. 542: 128-133. DOI: 10.1016/j.cplett.2012.05.064  0.465
2011 Ma W, Krishnamoorthy S, Villa O, Kowalski K. GPU-Based Implementations of the Noniterative Regularized-CCSD(T) Corrections: Applications to Strongly Correlated Systems. Journal of Chemical Theory and Computation. 7: 1316-27. PMID 26610126 DOI: 10.1021/Ct1007247  0.411
2011 Kowalski K, Olson RM, Krishnamoorthy S, Tipparaju V, Aprà E. Role of Many-Body Effects in Describing Low-Lying Excited States of π-Conjugated Chromophores: High-Level Equation-of-Motion Coupled-Cluster Studies of Fused Porphyrin Systems. Journal of Chemical Theory and Computation. 7: 2200-2208. PMID 26606489 DOI: 10.1021/Ct200217Y  0.538
2011 Lopata K, Reslan R, Kowalska M, Neuhauser D, Govind N, Kowalski K. Excited-State Studies of Polyacenes: A Comparative Picture Using EOMCCSD, CR-EOMCCSD(T), Range-Separated (LR/RT)-TDDFT, TD-PM3, and TD-ZINDO. Journal of Chemical Theory and Computation. 7: 3686-93. PMID 26598263 DOI: 10.1021/Ct2005165  0.515
2011 Kowalski K. A universal state-selective approach to multireference coupled-cluster non-iterative corrections. The Journal of Chemical Physics. 134: 194107. PMID 21599044 DOI: 10.1063/1.3589896  0.556
2011 Kowalski K, Krishnamoorthy S, Olson RM, Tipparaju V, Aprà E. Scalable implementations of accurate excited-state coupled cluster theories: Application of high-level methods to porphyrin-based systems Proceedings of 2011 Sc - International Conference For High Performance Computing, Networking, Storage and Analysis. DOI: 10.1145/2063384.2063481  0.463
2011 Govind N, Lopata K, Rousseau R, Andersen A, Kowalski K. Visible light absorption of N-doped TiO2 rutile using (LR/RT)-TDDFT and active space EOMCCSD calculations Journal of Physical Chemistry Letters. 2: 2696-2701. DOI: 10.1021/Jz201118R  0.419
2011 Straatsma TP, Bylaska EJ, van Dam HJJ, Govind N, de Jong WA, Kowalski K, Valiev M. Advances in Scalable Computational Chemistry. NWChem Annual Reports in Computational Chemistry. 7: 151-177. DOI: 10.1016/B978-0-444-53835-2.00007-9  0.555
2011 Van Dam HJJ, De Jong WA, Bylaska E, Govind N, Kowalski K, Straatsma TP, Valiev M. NWChem: Scalable parallel computational chemistry Wiley Interdisciplinary Reviews: Computational Molecular Science. 1: 888-894. DOI: 10.1002/Wcms.62  0.632
2011 Kowalski K, Hammond JR, De Jong WA, Fan PD, Valiev M, Wang D, Govind N. Coupled-Cluster Calculations for Large Molecular and Extended Systems Computational Methods For Large Systems: Electronic Structure Approaches For Biotechnology and Nanotechnology. 167-200. DOI: 10.1002/9780470930779.ch5  0.775
2010 Glaesemann KR, Govind N, Krishnamoorthy S, Kowalski K. EOMCC, MRPT, and TDDFT studies of charge transfer processes in mixed-valence compounds: application to the spiro molecule. The Journal of Physical Chemistry. A. 114: 8764-71. PMID 20540550 DOI: 10.1021/Jp101761D  0.466
2010 de Jong WA, Bylaska E, Govind N, Janssen CL, Kowalski K, Müller T, Nielsen IM, van Dam HJ, Veryazov V, Lindh R. Utilizing high performance computing for chemistry: parallel computational chemistry. Physical Chemistry Chemical Physics : Pccp. 12: 6896-920. PMID 20532308 DOI: 10.1039/C002859B  0.552
2010 Kowalski K, Krishnamoorthy S, Villa O, Hammond JR, Govind N. Active-space completely-renormalized equation-of-motion coupled-cluster formalism: Excited-state studies of green fluorescent protein, free-base porphyrin, and oligoporphyrin dimer. The Journal of Chemical Physics. 132: 154103. PMID 20423164 DOI: 10.1063/1.3385315  0.671
2010 Wang XB, Kowalski K, Wang LS, Xantheas SS. Stepwise hydration of the cyanide anion: a temperature-controlled photoelectron spectroscopy and ab initio computational study of CN-(H2O)n, n=2-5. The Journal of Chemical Physics. 132: 124306. PMID 20370122 DOI: 10.1063/1.3360306  0.434
2010 Ma W, Krishnamoorthy S, Villa O, Kowalski K. Acceleration of streamed tensor contraction expressions on GPGPU-based clusters Proceedings - Ieee International Conference On Cluster Computing, Iccc. 207-216. DOI: 10.1109/CLUSTER.2010.26  0.316
2010 Valiev M, Bylaska EJ, Govind N, Kowalski K, Straatsma TP, Van Dam HJJ, Wang D, Nieplocha J, Apra E, Windus TL, De Jong WA. NWChem: A comprehensive and scalable open-source solution for large scale molecular simulations Computer Physics Communications. 181: 1477-1489. DOI: 10.1016/J.Cpc.2010.04.018  0.6
2010 Govind N, Rousseau R, Andersen A, Kowalski K. Visible-light photoresponse of nitrogen-doped TiO2: Excited state studies using time-dependent density functional theory and equation-of-motion coupled cluster methods Materials Research Society Symposium Proceedings. 1263: 7-12.  0.39
2009 Kowalski K, Valiev M. Extensive regularization of the coupled cluster methods based on the generating functional formalism: application to gas-phase benchmarks and to the SN2 reaction of CHCl3 and OH- in water. The Journal of Chemical Physics. 131: 234107. PMID 20025314 DOI: 10.1063/1.3270957  0.509
2009 Hammond JR, Govind N, Kowalski K, Autschbach J, Xantheas SS. Accurate dipole polarizabilities for water clusters n=2-12 at the coupled-cluster level of theory and benchmarking of various density functionals. The Journal of Chemical Physics. 131: 214103. PMID 19968333 DOI: 10.1063/1.3263604  0.681
2009 Wang XB, Werhahn JC, Wang LS, Kowalski K, Laubereau A, Xantheas SS. Observation of a remarkable temperature effect in the hydrogen bonding structure and dynamics of the CN(-)(H2O) cluster. The Journal of Physical Chemistry. A. 113: 9579-84. PMID 19708691 DOI: 10.1021/Jp9034002  0.431
2009 Kowalski K. Nested variant of the method of moments of coupled cluster equations for vertical excitation energies and excited-state potential energy surfaces. The Journal of Chemical Physics. 130: 194110. PMID 19466824 DOI: 10.1063/1.3132592  0.449
2009 Hammond JR, Kowalski K. Parallel computation of coupled-cluster hyperpolarizabilities. The Journal of Chemical Physics. 130: 194108. PMID 19466822 DOI: 10.1063/1.3134744  0.713
2009 Govind N, Valiev M, Jensen L, Kowalski K. Excitation energies of zinc porphyrin in aqueous solution using long-range corrected time-dependent density functional theory. The Journal of Physical Chemistry. A. 113: 6041-3. PMID 19405520 DOI: 10.1021/Jp902118K  0.481
2009 Kowalski K, Fan PD. Generating functionals based formulation of the method of moments of coupled cluster equations. The Journal of Chemical Physics. 130: 084112. PMID 19256602 DOI: 10.1063/1.3076138  0.744
2009 Govind N, Sushko PV, Hess WP, Valiev M, Kowalski K. Excitons in potassium bromide: A study using embedded time-dependent density functional theory and equation-of-motion coupled cluster methods Chemical Physics Letters. 470: 353-357. DOI: 10.1016/J.Cplett.2009.01.073  0.587
2008 Kowalski K, Hammond JR, de Jong WA, Sadlej AJ. Coupled cluster calculations for static and dynamic polarizabilities of C60. The Journal of Chemical Physics. 129: 226101. PMID 19071950 DOI: 10.1063/1.3028541  0.635
2008 Epifanovsky E, Kowalski K, Fan PD, Valiev M, Matsika S, Krylov AI. On the electronically excited states of uracil. The Journal of Physical Chemistry. A. 112: 9983-92. PMID 18771247 DOI: 10.1021/Jp803758Q  0.714
2008 Hammond JR, de Jong WA, Kowalski K. Coupled-cluster dynamic polarizabilities including triple excitations. The Journal of Chemical Physics. 128: 224102. PMID 18554001 DOI: 10.1063/1.2929840  0.734
2008 Kowalski K, Valiev M. Application of high-level iterative coupled-cluster methods to the cytosine molecule. The Journal of Physical Chemistry. A. 112: 5538-41. PMID 18505240 DOI: 10.1021/Jp801494Q  0.523
2008 Fan PD, Valiev M, Kowalski K. Large-scale parallel calculations with combined coupled cluster and molecular mechanics formalism: Excitation energies of zinc-porphyrin in aqueous solution Chemical Physics Letters. 458: 205-209. DOI: 10.1016/J.Cplett.2008.04.071  0.771
2008 Kowalski K, Valiev M. Noniterative corrections to equation-of-motion coupled-cluster excited state energies based on the reduced method of moments of coupled cluster equations International Journal of Quantum Chemistry. 108: 2178-2190. DOI: 10.1002/Qua.21741  0.591
2007 Kowalski K, Hammond JR, de Jong WA. Linear response coupled cluster singles and doubles approach with modified spectral resolution of the similarity transformed Hamiltonian. The Journal of Chemical Physics. 127: 164105. PMID 17979317 DOI: 10.1063/1.2795708  0.715
2007 Hammond JR, Kowalski K, deJong WA. Dynamic polarizabilities of polyaromatic hydrocarbons using coupled-cluster linear response theory. The Journal of Chemical Physics. 127: 144105. PMID 17935384 DOI: 10.1063/1.2772853  0.7
2007 Tsai MK, Kowalski K, Valiev M, Dupuis M. Signature OH absorption spectrum from cluster models of solvation: a solvent-to-solute charge transfer state. The Journal of Physical Chemistry. A. 111: 10478-82. PMID 17914775 DOI: 10.1021/Jp074617F  0.495
2007 Valiev M, Garrett BC, Tsai MK, Kowalski K, Kathmann SM, Schenter GK, Dupuis M. Hybrid approach for free energy calculations with high-level methods: application to the SN2 reaction of CHCl3 and OH- in water. The Journal of Chemical Physics. 127: 051102. PMID 17688327 DOI: 10.1063/1.2768343  0.451
2007 Hammond JR, Valiev M, deJong WA, Kowalski K. Calculations of molecular properties in hybrid coupled-cluster and molecular mechanics approach. The Journal of Physical Chemistry. A. 111: 5492-8. PMID 17547377 DOI: 10.1021/Jp070553X  0.693
2007 Kowalski K, Valiev M. Structure of low-lying excited states of guanine in DNA and solution: Combined molecular mechanics and high-level coupled cluster studies Research Letters in Physical Chemistry. 2007. DOI: 10.1155/2007/85978  0.366
2007 Piecuch P, Pimienta ISO, Fan PD, Kowalski K. New alternatives for accurate electronic structure calculations of potential energy surfaces involving bond breaking Acs Symposium Series. 958: 37-73.  0.691
2006 Valiev M, Kowalski K. Hybrid coupled cluster and molecular dynamics approach: application to the excitation spectrum of cytosine in the native DNA environment. The Journal of Chemical Physics. 125: 211101. PMID 17166008 DOI: 10.1063/1.2403847  0.532
2006 Kowalski K, Valiev M. Asymptotic extrapolation scheme for large-scale calculations with hybrid coupled cluster and molecular dynamics simulations. The Journal of Physical Chemistry. A. 110: 13106-11. PMID 17134172 DOI: 10.1021/Jp064266P  0.434
2006 Kowalski K. Excitation energies through the locally renormalized equation-of-motion formalism: singles and doubles model. The Journal of Chemical Physics. 125: 124101. PMID 17014160 DOI: 10.1063/1.2355491  0.54
2006 Coussan S, Ferro Y, Trivella A, Rajzmann M, Roubin P, Wieczorek R, Manca C, Piecuch P, Kowalski K, W?och M, Kucharski SA, Musia? M. Experimental and theoretical UV characterizations of acetylacetone and its isomers. The Journal of Physical Chemistry. A. 110: 3920-6. PMID 16539413 DOI: 10.1021/jp056834r  0.663
2006 Kowalski K. Locally renormalized coupled-cluster equations for singly and doubly excited clusters Molecular Physics. 104: 1989-1997. DOI: 10.1080/00268970600668629  0.575
2006 Kowalski K, de Jong WA. Noniterative inclusion of the triply and quadruply excited clusters: The locally renormalized perspective Journal of Molecular Structure: Theochem. 768: 45-52. DOI: 10.1016/J.Theochem.2006.04.049  0.485
2006 Lodriguito MD, Kowalski K, W?och M, Piecuch P. Non-iterative coupled-cluster methods employing multi-reference perturbation theory wave functions Journal of Molecular Structure: Theochem. 771: 89-104. DOI: 10.1016/J.Theochem.2006.03.014  0.843
2006 Song J, Aprá E, Khait YG, Hoffmann MR, Kowalski K. High-level ab initio calculations on the NiO2 system Chemical Physics Letters. 428: 277-282. DOI: 10.1016/J.Cplett.2006.07.075  0.53
2006 Piecuch P, Hirata S, Kowalski K, Fan PD, Windus TL. Automated derivation and parallel computer implementation of renormalized and active-space coupled-cluster methods International Journal of Quantum Chemistry. 106: 79-97. DOI: 10.1002/Qua.20753  0.788
2005 Kowalski K, Hirata S, W?och M, Piecuch P, Windus TL. Active-space coupled-cluster study of electronic states of Be3. The Journal of Chemical Physics. 123: 074319. PMID 16229582 DOI: 10.1063/1.2001656  0.711
2005 W?och M, Dean DJ, Gour JR, Hjorth-Jensen M, Kowalski K, Papenbrock T, Piecuch P. Ab-initio coupled-cluster study of 16O. Physical Review Letters. 94: 212501. PMID 16090314 DOI: 10.1103/Physrevlett.94.212501  0.828
2005 Kowalski K. Implementation of the locally renormalized CCSD(T) approaches for arbitrary reference function. The Journal of Chemical Physics. 123: 014102. PMID 16035828 DOI: 10.1063/1.1944723  0.419
2005 W?och M, Gour JR, Kowalski K, Piecuch P. Extension of renormalized coupled-cluster methods including triple excitations to excited electronic states of open-shell molecules. The Journal of Chemical Physics. 122: 214107. PMID 15974728 DOI: 10.1063/1.1924596  0.827
2005 Chaudhuri RK, Freed KF, Hose G, Piecuch P, Kowalski K, W?och M, Chattopadhyay S, Mukherjee D, Rolik Z, Szabados A, Tóth G, Surján PR. Comparison of low-order multireference many-body perturbation theories. The Journal of Chemical Physics. 122: 134105. PMID 15847453 DOI: 10.1063/1.1863912  0.706
2005 Kowalski K, Piecuch P. Extensive generalization of renormalized coupled-cluster methods. The Journal of Chemical Physics. 122: 074107. PMID 15743221 DOI: 10.1063/1.1848093  0.625
2005 Olson RM, Varganov S, Gordon MS, Metiu H, Chretien S, Piecuch P, Kowalski K, Kucharski SA, Musial M. Where does the planar-to-nonplanar turnover occur in small gold clusters? Journal of the American Chemical Society. 127: 1049-52. PMID 15656643 DOI: 10.1021/Ja040197L  0.668
2005 W?och M, Dean DJ, Gour JR, Piecuch P, Hjorth-Jensen M, Papenbrock T, Kowalski K. Ab initio coupled cluster calculations for nuclei using methods of quantum chemistry European Physical Journal A. 25: 485-488. DOI: 10.1140/Epjad/I2005-06-062-8  0.826
2005 W?och M, Dean DJ, Gour JR, Hjorth-Jensen M, Kowalski K, Papenbrock T, Piecuch P. Ab-initio coupled-cluster study of O16 Physical Review Letters. 94. DOI: 10.1103/PhysRevLett.94.212501  0.787
2005 Fan PD, Kowalski K, Piecuch P. Non-iterative corrections to extended coupled-cluster energies employing the generalized method of moments of coupled-cluster equations Molecular Physics. 103: 2191-2213. DOI: 10.1080/00268970500131595  0.809
2005 Dean DJ, Gour JR, Hagen G, Hjorth-Jensen M, Kowalski K, Papenbrock T, Piecuch P, W?och M. Nuclear structure calculations with coupled cluster methods from quantum chemistry Nuclear Physics A. 752: 299c-308c. DOI: 10.1016/J.Nuclphysa.2005.02.041  0.832
2005 Kowalski K. Completely renormalized EOMCCSD(T) method employing independent optimization of the cluster product terms Chemical Physics Letters. 411: 306-310. DOI: 10.1016/J.Cplett.2005.06.024  0.485
2005 Piecuch P, Wloch M, Gour JR, Kowalski K, Kinal A, Lodriguito M, McGuire MJ. Noniterative coupled-cluster methods for bond breaking, diradicals, and excited electronic states Acs National Meeting Book of Abstracts. 230.  0.818
2004 Kowalski K, Piecuch P. New coupled-cluster methods with singles, doubles, and noniterative triples for high accuracy calculations of excited electronic states. The Journal of Chemical Physics. 120: 1715-38. PMID 15268302 DOI: 10.1063/1.1632474  0.708
2004 Kowalski K, Dean DJ, Hjorth-Jensen M, Papenbrock T, Piecuch P. Coupled cluster calculations of ground and excited states of nuclei. Physical Review Letters. 92: 132501. PMID 15089597 DOI: 10.1103/Physrevlett.92.132501  0.737
2004 Kowalski K, Piecuch P. New classes of non-iterative energy corrections to multi-reference coupled-cluster energies Molecular Physics. 102: 2425-2449. DOI: 10.1080/00268970412331292867  0.718
2004 McGuire MJ, Piecuch P, Kowalski K, Kucharski SA, Musial M. Renormalized coupled-cluster calculations of reactive potential energy surfaces: The BeFH system Journal of Physical Chemistry A. 108: 8878-8893. DOI: 10.1021/Jp048880H  0.631
2004 DeKock RL, McGuire MJ, Piecuch P, Allen WD, Schaefer HF, Kowalski K, Kucharski SA, Musia? M, Bonner AR, Spronk SA, Lawson DB, Laursen SL. The Electronic Structure and Vibrational Spectrum of trans-HNOO Journal of Physical Chemistry A. 108: 2893-2903. DOI: 10.1021/Jp036809Q  0.686
2004 Piecuch P, Kowalski K, Pimienta ISO, Fan PD, Lodriguito M, McGuire MJ, Kucharski SA, Ku? T, Musia? M. Method of moments of coupled-cluster equations: A new formalism for designing accurate electronic structure methods for ground and excited states Theoretical Chemistry Accounts. 112: 349-393. DOI: 10.1007/S00214-004-0567-2  0.842
2003 Piecuch P, Kowalski K, Fan PD, Jedziniak K. Exactness of two-body cluster expansions in many-body quantum theory. Physical Review Letters. 90: 113001. PMID 12688924 DOI: 10.1103/Physrevlett.90.113001  0.756
2003 Pimienta ISO, Kowalski K, Piecuch P. Method of moments of coupled-cluster equations: The quasivariational and quadratic approximations Journal of Chemical Physics. 119: 2951-2962. DOI: 10.1063/1.1589001  0.711
2002 Piecuch P, Kowalski K. The State-Universal Multi-Reference Coupled-Cluster Theory: An Overview of Some Recent Advances International Journal of Molecular Sciences. 3: 676-709. DOI: 10.3390/I3060676  0.727
2002 Piecuch P, Kowalski K, Pimienta ISO. Method of Moments of Coupled-Cluster Equations: Externally Corrected Approaches Employing Configuration Interaction Wave Functions International Journal of Molecular Sciences. 3: 475-497. DOI: 10.3390/I3050475  0.703
2002 Piecuch P, Kowalski K, Pimienta ISO, McGuire MJ. Recent advances in electronic structure theory: Method of moments of coupled-cluster equations and renormalized coupled-cluster approaches International Reviews in Physical Chemistry. 21: 527-655. DOI: 10.1080/0144235021000053811  0.742
2002 McGuire MJ, Kowalski K, Piecuch P. Renormalized coupled-cluster calculations of reactive potential energy surfaces: A comparison of the CCSD(T), renormalized CCSD(T), and full configuration interaction results for the collinear BeFH system Journal of Chemical Physics. 117: 3617-3624. DOI: 10.1063/1.1494797  0.666
2002 Kowalski K, Piecuch P. Extension of the method of moments of coupled-cluster equations to excited states: The triples and quadruples corrections to the equation-of-motion coupled-cluster singles and doubles energies Journal of Chemical Physics. 116: 7411-7423. DOI: 10.1063/1.1465407  0.733
2002 Piecuch P, Kucharski SA, Kowalski K, Musia? M. Efficient computer implementation of the renormalized coupled-cluster methods: The R-CCSD[T], R-CCSD(T), CR-CCSD[T], and CR-CCSD(T) approaches Computer Physics Communications. 149: 71-96. DOI: 10.1016/S0010-4655(02)00598-2  0.567
2002 Piecuch P, Kowalski K, Pimienta ISO, Kucharski SA. Method of moments of coupled-cluster equations: A new theoretical framework for designing "black-box" approaches for molecular potential energy surfaces Acs Symposium Series. 828: 31-64.  0.636
2001 Piecuch P, Kucharski SA, Špirko V, Kowalski K. Can ordinary single-reference coupled-cluster methods describe potential energy surfaces with nearly spectroscopic accuracy? The renormalized coupled-cluster study of the vibrational spectrum of HF Journal of Chemical Physics. 115: 5796-5804. DOI: 10.1063/1.1400140  0.656
2001 Kowalski K, Piecuch P. New type of noniterative energy corrections for excited electronic states: Extension of the method of moments of coupled-cluster equations to the equation-of-motion coupled-cluster formalism Journal of Chemical Physics. 115: 2966-2978. DOI: 10.1063/1.1386794  0.721
2001 Kowalski K, Piecuch P. The active-space equation-of-motion coupled-cluster methods for excited electronic states: Full EOMCCSDt Journal of Chemical Physics. 115: 643-651. DOI: 10.1063/1.1378323  0.715
2001 Kowalski K, Piecuch P. Extension of the method of moments of coupled-cluster equations to a multireference wave operator formalism Journal of Molecular Structure: Theochem. 547: 191-208. DOI: 10.1016/S0166-1280(01)00470-5  0.713
2001 Kowalski K, Piecuch P. Excited-state potential energy curves of CH+: A comparison of the EOMCCSDt and full EOMCCSDT results Chemical Physics Letters. 347: 237-246. DOI: 10.1016/S0009-2614(01)01010-7  0.669
2001 Piecuch P, Kucharski SA, Kowalski K. Can ordinary single-reference coupled-cluster methods describe the potential energy curve of N2 ? The renormalized CCSDT(Q) study Chemical Physics Letters. 344: 176-184. DOI: 10.1016/S0009-2614(01)00759-X  0.653
2001 Kowalski K, Piecuch P. A comparison of the renormalized and active-space coupled-cluster methods: Potential energy curves of BH and F2 Chemical Physics Letters. 344: 165-175. DOI: 10.1016/S0009-2614(01)00730-8  0.689
2001 Kowalski K, Piecuch P. The state-universal multi-reference coupled-cluster theory with perturbative description of core-virtual excitations Chemical Physics Letters. 334: 89-98. DOI: 10.1016/S0009-2614(00)01449-4  0.728
2000 Kowalski K, Piecuch P. Complete set of solutions of multireference coupled-cluster equations: The state-universal formalism Physical Review A. 61: 52506. DOI: 10.1103/Physreva.61.052506  0.656
2000 Kowalski K, Piecuch P. Method of moments of coupled-cluster equations and the renormalized CCSD[T], CCSD(T), CCSD(TQ), and CCSDT(Q) approaches Journal of Chemical Physics. 113: 18-35. DOI: 10.1063/1.481769  0.643
2000 Kowalski K, Piecuch P. The active-space equation-of-motion coupled-cluster methods for excited electronic states: The EOMCCSDt approach Journal of Chemical Physics. 113: 8490-8502. DOI: 10.1063/1.1318757  0.722
2000 Kowalski K, Piecuch P. Renormalized CCSD(T) and CCSD(TQ) approaches: Dissociation of the N2 triple bond Journal of Chemical Physics. 113: 5644-5652. DOI: 10.1063/1.1290609  0.63
2000 Kowalski K, Piecuch P. Complete set of solutions of the generalized Bloch equation International Journal of Quantum Chemistry. 80: 757-781. DOI: 10.1002/1097-461X(2000)80:4/5<757::Aid-Qua25>3.0.Co;2-A  0.604
1999 Jankowski K, Grabowski I, Kowalski K, Sadlej A. A perturbative approach to the almost-linear coupled-cluster formalism Chemical Physics Letters. 311: 265-274. DOI: 10.1016/S0009-2614(99)00835-0  0.658
1999 Jankowski K, Kowalski K, Grabowski I, Monkhorst HJ. Correspondence between physical states and solutions to the coupled-cluster equations International Journal of Quantum Chemistry. 75: 483-496. DOI: 10.1002/(Sici)1097-461X(1999)75:4/5<483::Aid-Qua14>3.0.Co;2-M  0.644
1998 Kowalski K, Jankowski K. Towards Complete Solutions to Systems of Nonlinear Equations of Many-Electron Theories Physical Review Letters. 81: 1195-1198. DOI: 10.1103/Physrevlett.81.1195  0.54
1998 Jankowski K, Grabowski I, Kowalski K. Approximate coupled-cluster methods employing split cluster amplitudes: Implementation of an almost-linear coupled-cluster formalism The Journal of Chemical Physics. 109: 6255-6263. DOI: 10.1063/1.477266  0.695
1998 Jankowski K, Kowalski K, Rubiniec K, Wasilewski J. Model study of the impact of orbital choice on the accuracy of coupled-cluster energies. I. Single-reference-state formulation International Journal of Quantum Chemistry. 67: 205-219. DOI: 10.1002/(Sici)1097-461X(1998)67:4<205::Aid-Qua2>3.0.Co;2-Z  0.642
1994 Jankowski K, Paldus J, Grabowski I, Kowalski K. Erratum: Applicability of valence‐universal multireference coupled‐cluster theories to quasidegenerate electronic states. I. Models involving at most two‐body amplitudes [J. Chem. Phys. 97, 7600 (1992)] The Journal of Chemical Physics. 101: 1759-1759. DOI: 10.1063/1.468519  0.582
1994 Jankowski J, Kowalski K, Jankowski P. Applicability of single-reference coupled-cluster methods to excited states. A model study Chemical Physics Letters. 222: 608-614. DOI: 10.1016/0009-2614(94)00391-2  0.476
1994 Jankowski K, Kowalski K, Jankowski P. Multiple solutions of the single-reference coupled-cluster equations. I. H4 model revisited International Journal of Quantum Chemistry. 50: 353-367. DOI: 10.1002/qua.560500504  0.579
1992 Jankowski K, Paldus J, Grabowski I, Kowalski K. Applicability of valence‐universal multireference coupled‐cluster theories to quasidegenerate electronic states. I. Models involving at most two‐body amplitudes The Journal of Chemical Physics. 97: 7600-7612. DOI: 10.1063/1.463480  0.637
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