Publications by authors named "Peter Knowles"

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Band Structure from the Reduced Density-Matrix Functional Theory: Application to Si and Diamond.
Marinela Irimia, Yu Wang, Yifan Fei, Peter J Knowles, Jian Wang

J Chem Theory Comput· November 2025

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Is there a trend in inductive effect for different alkyl groups?
Mark C Elliott, Colan E Hughes, Peter J Knowles, Benjamin D Ward

RSC Adv· June 2025

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Accurate Calculation of Noncovalent Interactions Using PNO-LCCSD(T)-F12 in Molpro.
Andreas Hansen, Peter J Knowles, Hans-Joachim Werner

J Phys Chem A· May 2025

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Variability in youth coach concussion education requirements across states.
Sepehr Asgari, Peter Knowles, Amy K Bugwadia, Christine M Baugh, Lewis E Kazis

PM R· March 2025

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The importance of language in describing concussions: A qualitative analysis.
Peter Knowles, Katherine Schneider, Amy K Bugwadia, Piya Sorcar, Roy D Pea

PM R· January 2025

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Alkyl groups in organic molecules are NOT inductively electron-releasing.
Mark C Elliott, Colan E Hughes, Peter J Knowles, Benjamin D Ward

Org Biomol Chem· January 2025

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Novel perturbative and variational methods for stronger correlations: general discussion.
Vibin Abraham, Kemal Atalar, Kenneth O Berard, George H Booth, Hugh G A Burton, Peter J Knowles

Faraday Discuss· November 2024

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Correlation in extended systems: general discussion.
Ali Alavi, Kemal Atalar, Timothy C Berkelbach, George H Booth, Garnet Kin-Lic Chan, Peter Knowles

Faraday Discuss· November 2024

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Stochastic and low-scaling techniques: general discussion.
Ali Alavi, Marcus Allen, Kemal Atalar, Timothy C Berkelbach, George H Booth, Peter J Knowles

Faraday Discuss· November 2024

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A density-fitting implementation of the density-based basis-set correction method.
Andreas Heßelmann, Emmanuel Giner, Peter Reinhardt, Peter J Knowles, Hans-Joachim Werner

J Comput Chem· June 2024

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Thermochemical evaluation of adaptive and fixed density functional theory quadrature schemes.
Andreas Hesselmann, Hans-Joachim Werner, Peter J Knowles

J Chem Phys· December 2022

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Polaritonic effects in the vibronic spectrum of molecules in an optical cavity.
Marta L Vidal, Frederick R Manby, Peter J Knowles

J Chem Phys· May 2022

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Real-time alerting system for COVID-19 and other stress events using wearable data.
Arash Alavi, Gireesh K Bogu, Meng Wang, Ekanath Srihari Rangan, Andrew W Brooks, Peter Knowles

Nat Med· January 2022

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Perturbation-adapted perturbation theory.
Peter J Knowles

J Chem Phys· January 2022

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Real-time Alerting System for COVID-19 Using Wearable Data.
Arash Alavi, Gireesh K Bogu, Meng Wang, Ekanath Srihari Rangan, Andrew W Brooks, Peter Knowles

medRxiv· June 2021

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Coupling electrons and vibrations in molecular quantum chemistry.
Thomas Dresselhaus, Callum B A Bungey, Peter J Knowles, Frederick R Manby

J Chem Phys· December 2020

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Molecular second-quantized Hamiltonian: Electron correlation and non-adiabatic coupling treated on an equal footing.
Marat Sibaev, Iakov Polyak, Frederick R Manby, Peter J Knowles

J Chem Phys· September 2020

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The Molpro quantum chemistry package.
Hans-Joachim Werner, Peter J Knowles, Frederick R Manby, Joshua A Black, Klaus Doll

J Chem Phys· April 2020

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MCSCF optimization revisited. II. Combined first- and second-order orbital optimization for large molecules.
David A Kreplin, Peter J Knowles, Hans-Joachim Werner

J Chem Phys· February 2020

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Ultrafast Photoinduced Dynamics of 1,3-Cyclohexadiene Using XMS-CASPT2 Surface Hopping.
Iakov Polyak, Lewis Hutton, Rachel Crespo-Otero, Mario Barbatti, Peter J Knowles

J Chem Theory Comput· July 2019

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Second-order MCSCF optimization revisited. I. Improved algorithms for fast and robust second-order CASSCF convergence.
David A Kreplin, Peter J Knowles, Hans-Joachim Werner

J Chem Phys· May 2019

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An Extended Computational Study of Criegee Intermediate-Alcohol Reactions.
Nathan A I Watson, Joshua A Black, Thomas M Stonelake, Peter J Knowles, Joseph M Beames

J Phys Chem A· January 2019

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Direct quantum dynamics using variational Gaussian wavepackets and Gaussian process regression.
Iakov Polyak, Gareth W Richings, Scott Habershon, Peter J Knowles

J Chem Phys· January 2019

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Dermal Absorption of Pesticide Residues.
James F Clarke, Sarah F Cordery, Neil A Morgan, Peter K Knowles, Richard H Guy

Chem Res Toxicol· December 2018

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Precise characterisation of isolated molecules: general discussion.
Zlatko Bacic, David Benoit, Matthieu Besemer, Joel Bowman, Stephen Bradforth, Peter Knowles

Faraday Discuss· December 2018

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