Publications by authors named "Terry Frankcombe"

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Visualizing Electronic Vibrations on the Wave Function Tiles of the Low-Lying Singlet Excited States of Benzene.
Hui Zhang, Terry J Frankcombe, Timothy W Schmidt, Wei Ren, Yu Liu

J Chem Theory Comput· September 2025

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First principles potentials for reactions on molecular crystals: modelling the interstellar H + CO reaction.
Terry J Frankcombe

Phys Chem Chem Phys· June 2025

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Energetics of Covalent Bonding from Wave Function Tiles.
Yu Liu, Terry J Frankcombe, Timothy W Schmidt

J Am Chem Soc· April 2025

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Comparative first-principles structural and vibrational properties of rutile and anatase TiO.
Krishna K Ghose, Yun Liu, Terry J Frankcombe

J Phys Condens Matter· September 2023

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Reactive Bimetallic Nanostructures Based on Triply Periodic Minimal Surfaces: A Molecular Dynamics Study toward the Limits of Performance.
Richard N L Terrett, Terry J Frankcombe

ACS Appl Mater Interfaces· May 2023

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The role of interlayer gases and surface asperities in compression-induced intermetallic formation in Ni/Al nanocomposites.
Richard N L Terrett, Terry J Frankcombe

Phys Chem Chem Phys· February 2022

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The Hitchhiker's Guide to the Wave Function∥.
Yu Liu, Terry J Frankcombe, Timothy W Schmidt

J Phys Chem A· February 2022

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Hole-Pinned Defect Clusters for a Large Dielectric Constant up to GHz in Zinc and Niobium Codoped Rutile SnO.
Mengqi Jiang, Wanbiao Hu, Lilit Jacob, Qingbo Sun, Nicholas Cox, Terry J Frankcombe

ACS Appl Mater Interfaces· November 2021

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The electronic structure of benzene from a tiling of the correlated 126-dimensional wavefunction.
Yu Liu, Phil Kilby, Terry J Frankcombe, Timothy W Schmidt

Nat Commun· March 2020

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Visualizing the 30-Dimensional Antisymmetrized Electronic Structure of Water: The Emergence of Lone Pairs.
Yu Liu, Terry J Frankcombe, Timothy W Schmidt

J Phys Chem Lett· February 2020

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Glycoluril derived cucurbituril analogues and the emergence of the most recent example: tiarauril.
Rajni Dhiman, Satyavisal Pen, Pradeep Kumar Chandrakumar, Terry J Frankcombe, Anthony I Day

Chem Commun (Camb)· February 2020

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Photo-induced electron transfer: general discussion.
Michael Ashfold, Jon Bender, David N Beratan, Stephen Bradforth, Jeffrey Cina, Terry Frankcombe

Faraday Discuss· July 2019

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Prominent out-of-plane diffraction in helium scattering from a methyl-terminated Si(111) surface.
Marcos Del Cueto, Alberto S Muzas, Terry J Frankcombe, Fernando Martín, Cristina Díaz

Phys Chem Chem Phys· July 2019

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Electronic transitions of molecules: vibrating Lewis structures.
Yu Liu, Philip Kilby, Terry J Frankcombe, Timothy W Schmidt

Chem Sci· July 2019

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Non-adiabatic quantum molecular dynamics by the basis expansion leaping multi-configuration Gaussian (BEL MCG) method: Multi-set and single-set formalisms.
Tatsuhiro Murakami, Terry J Frankcombe

J Chem Phys· April 2019

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Photoactivity and Stability Co-Enhancement: When Localized Plasmons Meet Oxygen Vacancies in MgO.
Zhengqing Liu, Ziyang Lu, Michel Bosman, Na Li, Terry J Frankcombe

Small· November 2018

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Accurate quantum molecular dynamics for multidimensional systems by the basis expansion leaping multi-configuration Gaussian (BEL MCG) method.
Tatsuhiro Murakami, Terry J Frankcombe

J Chem Phys· October 2018

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Calculating curly arrows from ab initio wavefunctions.
Yu Liu, Philip Kilby, Terry J Frankcombe, Timothy W Schmidt

Nat Commun· April 2018

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Colossal permittivity behavior and its origin in rutile (MgTa)TiO.
Wen Dong, Dehong Chen, Wanbiao Hu, Terry J Frankcombe, Hua Chen

Sci Rep· August 2017

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Bimetallic Ions Codoped Nanocrystals: Doping Mechanism, Defect Formation, and Associated Structural Transition.
Qingbo Sun, Changlin Zheng, Larissa Q Huston, Terry J Frankcombe, Hua Chen

J Phys Chem Lett· July 2017

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The Formation of Defect-Pairs for Highly Efficient Visible-Light Catalysts.
Qingbo Sun, David Cortie, Shaoyang Zhang, Terry J Frankcombe, Guangwei She

Adv Mater· March 2017

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Vibrational intensities in the mobile block Hessian approximation.
Richard Terrett, Rob Stranger, Terry Frankcombe, Ronald J Pace

Phys Chem Chem Phys· March 2017

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Challenges facing an understanding of the nature of low-energy excited states in photosynthesis.
Jeffrey R Reimers, Malgorzata Biczysko, Douglas Bruce, David F Coker, Terry J Frankcombe

Biochim Biophys Acta· September 2016

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Experimental and theoretical study of rotationally inelastic diffraction of H2(D2) from methyl-terminated Si(111).
Kevin J Nihill, Zachary M Hund, Alberto Muzas, Cristina Díaz, Marcos Del Cueto, Terry Frankcombe

J Chem Phys· August 2016

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Chemical bonding motifs from a tiling of the many-electron wavefunction.
Yu Liu, Terry J Frankcombe, Timothy W Schmidt

Phys Chem Chem Phys· May 2016

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