The Molpro quantum chemistry package
Werner, Hans-Joachim, Knowles, Peter J, Manby, Frederick R, Black, Joshua A, Doll, Klaus, Heßelmann, Andreas, Kats, Daniel, Köhn, Andreas, Korona, Tatiana, Kreplin, David A, Ma, Qianli, Miller, 3rd, Thomas F, Mitrushchenkov, Alexander, Peterson, Kirk A, Polyak, Iakov, Rauhut, Guntram, Sibaev, Marat
Published in The Journal of chemical physics (14.04.2020)
Published in The Journal of chemical physics (14.04.2020)
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Journal Article
One-particle many-body Green's function theory: Algebraic recursive definitions, linked-diagram theorem, irreducible-diagram theorem, and general-order algorithms
Hirata, So, Doran, Alexander E, Knowles, Peter J, Ortiz, J V
Published in The Journal of chemical physics (28.07.2017)
Published in The Journal of chemical physics (28.07.2017)
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Journal Article
An Extended Computational Study of Criegee Intermediate–Alcohol Reactions
Watson, Nathan A. I, Black, Joshua A, Stonelake, Thomas M, Knowles, Peter J, Beames, Joseph M
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (10.01.2019)
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (10.01.2019)
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Journal Article
Quantemol Electron Collisions (QEC): An Enhanced Expert System for Performing Electron Molecule Collision Calculations Using the R-Matrix Method
Cooper, Bridgette, Tudorovskaya, Maria, Mohr, Sebastian, O’Hare, Aran, Hanicinec, Martin, Dzarasova, Anna, Gorfinkiel, Jimena, Benda, Jakub, Mašín, Zdeněk, Al-Refaie, Ahmed, Knowles, Peter, Tennyson, Jonathan
Published in Atoms (2019)
Published in Atoms (2019)
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Journal Article
High-Accuracy ab Initio Rotation-Vibration Transitions for Water
Polyansky, Oleg L., Császár, Attila G., Shirin, Sergei V., Zobov, Nikolai F., Barletta, Paolo, Tennyson, Jonathan, Schwenke, David W., Knowles, Peter J.
Published in Science (American Association for the Advancement of Science) (24.01.2003)
Published in Science (American Association for the Advancement of Science) (24.01.2003)
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Journal Article
Polaritonic effects in the vibronic spectrum of molecules in an optical cavity
Vidal, Marta L., Manby, Frederick R., Knowles, Peter J.
Published in The Journal of chemical physics (28.05.2022)
Published in The Journal of chemical physics (28.05.2022)
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Journal Article
Polaritonic coupled-cluster theory
Mordovina, Uliana, Bungey, Callum, Appel, Heiko, Knowles, Peter J., Rubio, Angel, Manby, Frederick R.
Published in Physical review research (02.06.2020)
Published in Physical review research (02.06.2020)
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Journal Article