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6 results in Keywords: conformational search

Theoretical and Computational Chemistry

CONQUEST: Conformer-generator via Quantum Electronic Structure Torsions

Jack Miller, Jorge Galvez Vallejo, Giuseppe Maria Junior Barca

Version 2 posted 17 October 2023

210

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Theoretical and Computational Chemistry

Exploration of Chemical Compound, Conformer, and Reaction Space with Meta-Dynamics Simulations Based on Tight-Binding Quantum Chemical Calculations

Version 1 posted 01 February 2019

1,452

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Theoretical and Computational Chemistry

Quantum Chemical Calculations on Locked Nucleic Acid based Antisense Modifications: A Density Functional Theory (DFT) Study at Monomer Level

Mallikarjunachari Uppuladinne V N, Dikshita Dowerah, Uddhavesh Sonavane, Suvendra Kumar Ray, ramesh deka, Rajendra Joshi

Version 1 posted 16 July 2020

322

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Theoretical and Computational Chemistry

Calculation of Absolute Molecular Entropies and Heat Capacities Made Simple

Philipp Pracht, Stefan Grimme

Version 1 posted 25 January 2021

1,035

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Theoretical and Computational Chemistry

Molecular dynamics simulations and diversity selection by extended continuous similarity indices

Anita Rácz, Levente Mihalovits, Dávid Bajusz, Károly Héberger, Ramon Miranda-Quintana

Version 1 posted 01 April 2022

211

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Theoretical and Computational Chemistry

A Variant on the CREST iMTD Algorithm for Non-Covalent Clusters of Flexible Molecules

Nathanael J. King, Ian LeBlanc, Alex Brown

Version 3 posted 16 May 2024

424

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