CC/DFT Route Toward Accurate Structures and Spectroscopic Features for Observed and Elusive Conformers of Flexible Molecules: Pyruvic Acid as a Case Study

Journal of Chemical Theory and Computation - United States
doi 10.1021/acs.jctc.5b00580
Full Text
Abstract

Available in full text

Date
Authors
Publisher

American Chemical Society (ACS)

Related search

The DFT Study of Salicylohydroxamic Acid and Methylenediphosphonic Acid as Collectors in Niobium Minerals Flotation

DEStech Transactions on Engineering and Technology Research
2017English

Synthesis and Properties of 3-(3-Carboxyphenyl)pyruvic Acid and 3-(3-Carboxy-4-Hydroxyphenyl)pyruvic Acid.

Acta Chemica Scandinavica
1974English

Energy Minimization of Crystal Structures Containing Flexible Molecules

English

Need for Accurate Initial Conditions to Simulate Flexible Structures in Motion

Transactions of the KSME C: Industrial Technology and Innovation
2015English

Toxicity of a Series of Molecules Derived From Anilides: DFT Study

Nanotechnology Research and Practice
2019English

Precarious, Always-On and Flexible: A Case Study of Academics as Information Workers

European Journal of Communication
CommunicationLanguageLinguistics
2018English

The Determination of Pyruvic Acid

Biochemical Journal
1932English

Cross-Comparisons Between Experiment, TD-DFT, CC and ADC for Transition Energies

English

A Selective Detection Approach for Copper(ii) Ions Using a Hydrazone-Based Colorimetric Sensor: Spectroscopic and DFT Study

RSC Advances
ChemistryChemical Engineering
2018English

Amanote Research

Note-taking for researchers

Follow Amanote

© 2024 Amaplex Software S.P.R.L. All rights reserved.

Privacy PolicyRefund Policy