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6 results in Keywords: Interaction Energy

Theoretical and Computational Chemistry

Vapour Pressure Isotope Eﬀect on Evaporation from Pure Organic Phases - a PIMD Approach

Luis Vasquez, Agnieszka Dybala-Defratyka

Version 2 posted 05 August 2020

539

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Theoretical and Computational Chemistry

Characterization of Cisplatin/Membrane Interactions by QM/MM Energy Decomposition Analysis

Gustavo Cárdenas, Álvaro Pérez-Barcia, Marcos Mandado, Juan J. Nogueira

Version 3 posted 08 July 2021

575

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Theoretical and Computational Chemistry

Predicting the Morphology of Cobalt, Copper, and Ruthenium on TaN for Interconnect Metal Deposition

Karl Ronnby, Michael Nolan

Version 1 posted 24 December 2024

0

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Theoretical and Computational Chemistry

AP-Net: An Atomic-Pairwise Neural Network for Smooth and Transferable Interaction Potentials

Zachary Glick, Derek Metcalf, Alexios Koutsoukas, Steven Spronk, Daniel Cheney, David Sherrill

Version 1 posted 06 May 2020

1,089

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1

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Theoretical and Computational Chemistry

A universally applicable method for disentangling the effect of individual noncovalent interactions on the binding energy

Ahmet Altun, Isaac Francois Leach, Frank Neese, Giovanni Bistoni

Version 1 posted 19 July 2024

422

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Theoretical and Computational Chemistry

Theoretical insight into complexation between cyclocarbons and C60 fullerene

Zeyu Liu, Tian Lu

Version 1 posted 25 April 2024

156

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