201 related articles for article (PubMed ID: 27076120)
21. Generalized Energy-Based Fragmentation Approach for Localized Excited States of Large Systems.
Li W; Li Y; Lin R; Li S
J Phys Chem A; 2016 Dec; 120(48):9667-9677. PubMed ID: 27933912
[TBL] [Abstract][Full Text] [Related]
22. THz vibrational spectroscopy for RNA basepair cocrystals and oligonucleotide sequences.
Wang F; Zhao D; Jiang L; Song J; Liu Y
Spectrochim Acta A Mol Biomol Spectrosc; 2019 Feb; 209():49-54. PubMed ID: 30343109
[TBL] [Abstract][Full Text] [Related]
23. Cluster-in-Molecule Local Correlation Approach for Periodic Systems.
Wang Y; Ni Z; Li W; Li S
J Chem Theory Comput; 2019 May; 15(5):2933-2943. PubMed ID: 30920828
[TBL] [Abstract][Full Text] [Related]
24. Are fragment-based quantum chemistry methods applicable to medium-sized water clusters?
Yuan D; Shen X; Li W; Li S
Phys Chem Chem Phys; 2016 Jun; 18(24):16491-500. PubMed ID: 27263629
[TBL] [Abstract][Full Text] [Related]
25. Periodic local Møller-Plesset second order perturbation theory method applied to molecular crystals: study of solid NH3 and CO2 using extended basis sets.
Maschio L; Usvyat D; Schütz M; Civalleri B
J Chem Phys; 2010 Apr; 132(13):134706. PubMed ID: 20387953
[TBL] [Abstract][Full Text] [Related]
26. XO-PBC: An Accurate and Efficient Method for Molecular Crystals.
Chen B; Xu X
J Chem Theory Comput; 2020 Jul; 16(7):4271-4285. PubMed ID: 32456429
[TBL] [Abstract][Full Text] [Related]
27. Ab initio and DFT studies of the structure and vibrational spectra of anhydrous caffeine.
Srivastava SK; Singh VB
Spectrochim Acta A Mol Biomol Spectrosc; 2013 Nov; 115():45-50. PubMed ID: 23831977
[TBL] [Abstract][Full Text] [Related]
28. Accurate vibrational spectra via molecular tailoring approach: a case study of water clusters at MP2 level.
Sahu N; Gadre SR
J Chem Phys; 2015 Jan; 142(1):014107. PubMed ID: 25573553
[TBL] [Abstract][Full Text] [Related]
29. Accurate Prediction of NMR Chemical Shifts in Macromolecular and Condensed-Phase Systems with the Generalized Energy-Based Fragmentation Method.
Zhao D; Song R; Li W; Ma J; Dong H; Li S
J Chem Theory Comput; 2017 Nov; 13(11):5231-5239. PubMed ID: 28976772
[TBL] [Abstract][Full Text] [Related]
30. Generalized energy-based fragmentation approach for calculations of solvation energies of large systems.
Liao K; Wang S; Li W; Li S
Phys Chem Chem Phys; 2021 Sep; 23(35):19394-19401. PubMed ID: 34490874
[TBL] [Abstract][Full Text] [Related]
31. Modified corrections for London forces in solid-state density functional theory calculations of structure and lattice dynamics of molecular crystals.
King MD; Korter TM
J Phys Chem A; 2012 Jun; 116(25):6927-34. PubMed ID: 22646794
[TBL] [Abstract][Full Text] [Related]
32. Analytic energy gradients for the orbital-optimized second-order Møller-Plesset perturbation theory.
Bozkaya U; Sherrill CD
J Chem Phys; 2013 May; 138(18):184103. PubMed ID: 23676025
[TBL] [Abstract][Full Text] [Related]
33. Effects of Morphology and Solvent/Temperature on THz Spectra: Take Nucleosides as Example.
Wang F; Lin H; Tong J; Tai J; Wu J; Yao Y; Liu Y
Molecules; 2023 Feb; 28(4):. PubMed ID: 36838517
[TBL] [Abstract][Full Text] [Related]
34. The generalized energy-based fragmentation approach with an improved fragmentation scheme: benchmark results and illustrative applications.
Hua S; Li W; Li S
Chemphyschem; 2013 Jan; 14(1):108-15. PubMed ID: 23239545
[TBL] [Abstract][Full Text] [Related]
35. Generalized energy-based fragmentation approach for computing the ground-state energies and properties of large molecules.
Li W; Li S; Jiang Y
J Phys Chem A; 2007 Mar; 111(11):2193-9. PubMed ID: 17388268
[TBL] [Abstract][Full Text] [Related]
36. Experimental and CIS, TD-DFT, ab initio calculations of visible spectra and the vibrational frequencies of sulfonyl azide-azoic dyes.
Teimouri A; Chermahini AN; Taban K; Dabbagh HA
Spectrochim Acta A Mol Biomol Spectrosc; 2009 Mar; 72(2):369-77. PubMed ID: 19042151
[TBL] [Abstract][Full Text] [Related]
37. Incrementally Corrected Periodic Local MP2 Calculations: I. The Cohesive Energy of Molecular Crystals.
Müller C; Usvyat D
J Chem Theory Comput; 2013 Dec; 9(12):5590-8. PubMed ID: 26592293
[TBL] [Abstract][Full Text] [Related]
38. Second-order Møller-Plesset perturbation theory applied to extended systems. I. Within the projector-augmented-wave formalism using a plane wave basis set.
Marsman M; Grüneis A; Paier J; Kresse G
J Chem Phys; 2009 May; 130(18):184103. PubMed ID: 19449904
[TBL] [Abstract][Full Text] [Related]
39. Modeling Polymorphic Molecular Crystals with Electronic Structure Theory.
Beran GJ
Chem Rev; 2016 May; 116(9):5567-613. PubMed ID: 27008426
[TBL] [Abstract][Full Text] [Related]
40. Getting down to the Fundamentals of Hydrogen Bonding: Anharmonic Vibrational Frequencies of (HF)2 and (H2O)2 from Ab Initio Electronic Structure Computations.
Howard JC; Gray JL; Hardwick AJ; Nguyen LT; Tschumper GS
J Chem Theory Comput; 2014 Dec; 10(12):5426-35. PubMed ID: 26583226
[TBL] [Abstract][Full Text] [Related]
[Previous] [Next] [New Search]
