@article{haidar_2015, author = {Haidar, Azzam and Dong, Tingxing and Luszczek, Piotr and Tomov, Stanimire and Dongarra, Jack}, title = {{Batched matrix computations on hardware accelerators based on GPUs}}, journal = {Int. J. High Perform. Comput. Appl.}, volume = {29}, number = {2}, pages = {193--208}, year = {2015}, month = feb, issn = {1094-3420}, publisher = {SAGE Publications Ltd STM}, doi = {10.1177/1094342014567546} } @article{ma_2011, author = {Ma, Wenjing and Krishnamoorthy, Sriram and Villa, Oreste and Kowalski, Karol}, title = {{GPU-Based Implementations of the Noniterative Regularized-CCSD(T) Corrections: Applications to Strongly Correlated Systems}}, journal = {J. Chem. Theory Comput.}, volume = {7}, number = {5}, pages = {1316--1327}, year = {2011}, month = may, issn = {1549-9618}, publisher = {American Chemical Society}, doi = {10.1021/ct1007247} } @article{springer_2018, author = {Springer, Paul and Bientinesi, Paolo}, title = {{Design of a High-Performance GEMM-like Tensor{\textendash}Tensor Multiplication}}, journal = {ACM Trans. Math. Software}, volume = {44}, number = {3}, pages = {1--29}, year = {2018}, month = jan, issn = {0098-3500}, publisher = {Association for Computing Machinery}, doi = {10.1145/3157733} } @article{dinapoli_2014, author = {Di Napoli, Edoardo and Fabregat-Traver, Diego and Quintana-Ort{\'{\i}}, Gregorio and Bientinesi, Paolo}, title = {{Towards an efficient use of the BLAS library for multilinear tensor contractions}}, journal = {Appl. Math. Comput.}, volume = {235}, pages = {454--468}, year = {2014}, month = may, issn = {0096-3003}, publisher = {Elsevier}, doi = {10.1016/j.amc.2014.02.051} } @article{villa_2011, author = {Villa, M. and Senent, M. L. and Dominguez-Gomez, R. and Alvarez-Bajo, O. and Carvajal, M.}, title = {{CCSD(T) Study of Dimethyl-Ether Infrared and Raman Spectra}}, journal = {J. Phys. Chem. A}, volume = {115}, number = {46}, pages = {13573--13580}, year = {2011}, month = nov, issn = {1089-5639}, publisher = {American Chemical Society}, doi = {10.1021/jp2062223} } i@article{watson_2016, author = {Watson, Peter D. and Yong, Hai-wang and Lapere, Kim M. L. and Kettner, Marcus and McKinley, Allan J. and Wild, Duncan A.}, title = {{Anion photoelectron spectroscopy and CCSD(T) calculations of the Cl{-}{$\cdots$}N2 complex}}, journal = {Chem. Phys. Lett.}, volume = {654}, pages = {119--124}, year = {2016}, month = jun, issn = {0009-2614}, publisher = {North-Holland}, doi = {10.1016/j.cplett.2016.04.073} } @article{dontgen_2015, author = {D{\"{o}}ntgen, Malte and Przybylski-Freund, Marie-Dominique and Kr{\"{o}}ger, Leif C. and Kopp, Wassja A. and Ismail, Ahmed E. and Leonhard, Kai}, title = {{Automated Discovery of Reaction Pathways, Rate Constants, and Transition States Using Reactive Molecular Dynamics Simulations}}, journal = {J. Chem. Theory Comput.}, volume = {11}, number = {6}, pages = {2517--2524}, year = {2015}, month = jun, issn = {1549-9618}, publisher = {American Chemical Society}, doi = {10.1021/acs.jctc.5b00201} } @article{zhang_2019, author = {Zhang, Igor Ying and Gr{\"{u}}neis, Andreas}, title = {{Coupled Cluster Theory in Materials Science}}, journal = {Front. Mater.}, volume = {6}, pages = {432749}, year = {2019}, month = jun, issn = {2296-8016}, publisher = {Frontiers}, doi = {10.3389/fmats.2019.00123} } @article{stanton_1997, author = {Stanton, John F.}, title = {{Why CCSD(T) works: a different perspective}}, journal = {Chem. Phys. Lett.}, volume = {281}, number = {1}, pages = {130--134}, year = {1997}, month = dec, issn = {0009-2614}, publisher = {North-Holland}, doi = {10.1016/S0009-2614(97)01144-5} } @article{castaneda_2012, author = {Casta{\~{n}}eda, Romina and Iuga, Cristina and {\'{A}}lvarez-Idaboy, J. Ra{\'{u}}l and Vivier-Bunge, Annik}, title = {{Rate Constants and Branching Ratios in the Oxidation of Aliphatic Aldehydes by OH Radicals under Atmospheric Conditions}}, journal = {J. Mex. Chem. Soc.}, volume = {56}, number = {3}, pages = {316--324}, year = {2012}, month = sep, issn = {1870-249X}, publisher = {Sociedad Qu{\'{\i}}mica de M{\'{e}}xico A.C.}, url = {https://www.scielo.org.mx/scielo.php?script=sci_arttext\&pid=S1870-249X2012000300014} } @article{du_2020, author = {Du, Benni and Zhang, Weichao}, title = {{Theoretical Insight into the Reaction Mechanism and Kinetics for the Criegee Intermediate of anti-PhCHOO with SO2}}, journal = {Molecules}, volume = {25}, number = {13}, pages = {3041}, year = {2020}, month = jul, issn = {1420-3049}, publisher = {Multidisciplinary Digital Publishing Institute}, doi = {10.3390/molecules25133041} } @article{mallick_2020, author = {Mallick, Subhasish and Roy, Bonasree and Kumar, Pradeep}, title = {{A comparison of DLPNO-CCSD(T) and CCSD(T) method for the determination of the energetics of hydrogen atom transfer reactions}}, journal = {Comput. Theor. Chem.}, volume = {1187}, pages = {112934}, year = {2020}, month = oct, issn = {2210-271X}, publisher = {Elsevier}, doi = {10.1016/j.comptc.2020.112934} } @article{vilarrubias_2020, author = {Pere Vilarrubias}, title = {Electronic spectroscopy of some small anions containing S, N and O using CR-EOM-CCSD(T) method}, journal = {Molecular Physics}, volume = {118}, number = {24}, pages = {e1797915}, year = {2020}, publisher = {Taylor and Francis}, doi = {10.1080/00268976.2020.1797915}, URL = {https://doi.org/10.1080/00268976.2020.1797915}, eprint = {https://doi.org/10.1080/00268976.2020.1797915} }