Literature DB >> 26616770

Lowest-Lying Conformers of Alanine: Pushing Theory to Ascertain Precise Energetics and Semiexperimental Re Structures.

Heather M Jaeger1, Henry F Schaefer1, Jean Demaison1, Attila G Császár1, Wesley D Allen1.   

Abstract

Entities:  

Year:  2010        PMID： 26616770     DOI： 10.1021/ct1000236

Source DB:  PubMed          Journal:  J Chem Theory Comput        ISSN： 1549-9618            Impact factor:   6.006


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  7 in total

1.  Accurate molecular structure and spectroscopic properties of nucleobases: a combined computational-microwave investigation of 2-thiouracil as a case study.

Authors:  Cristina Puzzarini; Malgorzata Biczysko; Vincenzo Barone; Isabel Peña; Carlos Cabezas; José L Alonso
Journal:  Phys Chem Chem Phys       Date:  2013-09-04       Impact factor: 3.676

Review 2.  Benchmarking Quantum Chemical Methods: Are We Heading in the Right Direction?

Authors:  Ricardo A Mata; Martin A Suhm
Journal:  Angew Chem Int Ed Engl       Date:  2017-04-28       Impact factor: 15.336

3.  Accurate evaluation of combustion enthalpy by ab-intio computations.

Authors:  Amin Alibakhshi; Lars V Schäfer
Journal:  Sci Rep       Date:  2022-04-06       Impact factor: 4.996

4.  l-Alanine capping of ZnO nanorods: increased carrier concentration in ZnO/CuI heterojunction diode.

Authors:  E Indubala; M Dhanasekar; V Sudha; E J Padma Malar; P Divya; Jositta Sherine; Revathy Rajagopal; S Venkataprasad Bhat; S Harinipriya
Journal:  RSC Adv       Date:  2018-01-31       Impact factor: 4.036

5.  Accurate molecular structures and infrared spectra of trans-2,3-dideuterooxirane, methyloxirane, and trans-2,3-dimethyloxirane.

Authors:  Vincenzo Barone; Malgorzata Biczysko; Julien Bloino; Cristina Puzzarini
Journal:  J Chem Phys       Date:  2014-07-21       Impact factor: 3.488

6.  Generalized Vibrational Perturbation Theory for Rotovibrational Energies of Linear, Symmetric and Asymmetric Tops: Theory, Approximations, and Automated Approaches to Deal with Medium-to-Large Molecular Systems.

Authors:  Matteo Piccardo; Julien Bloino; Vincenzo Barone
Journal:  Int J Quantum Chem       Date:  2015-06-16       Impact factor: 2.444

7.  First-principles data set of 45,892 isolated and cation-coordinated conformers of 20 proteinogenic amino acids.

Authors:  Matti Ropo; Markus Schneider; Carsten Baldauf; Volker Blum
Journal:  Sci Data       Date:  2016-02-16       Impact factor: 6.444
  7 in total

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