Literature DB >> 25849163

Accurate Composite and Fragment-Based Quantum Chemical Models for Large Molecules.

Krishnan Raghavachari1, Arjun Saha1.   

Abstract

Year:  2015        PMID： 25849163     DOI： 10.1021/cr500606e

Source DB:  PubMed          Journal:  Chem Rev        ISSN： 0009-2665            Impact factor:   60.622


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  19 in total

1.  Benchmark fragment-based (1)H, (13)C, (15)N and (17)O chemical shift predictions in molecular crystals.

Authors:  Joshua D Hartman; Ryan A Kudla; Graeme M Day; Leonard J Mueller; Gregory J O Beran
Journal:  Phys Chem Chem Phys       Date:  2016-07-19       Impact factor: 3.676

2.  Probing the influence of carboxyalkyl groups on the molecular flexibility and the charge density of apigenin derivatives.

Authors:  Y J Qi; H N Lu; Y M Zhao; N Z Jin
Journal:  J Mol Model       Date:  2017-02-15       Impact factor: 1.810

3.  Computational Approach to Molecular Catalysis by 3d Transition Metals: Challenges and Opportunities.

Authors:  Konstantinos D Vogiatzis; Mikhail V Polynski; Justin K Kirkland; Jacob Townsend; Ali Hashemi; Chong Liu; Evgeny A Pidko
Journal:  Chem Rev       Date:  2018-10-30       Impact factor: 60.622

4.  Optimization of the linear-scaling local natural orbital CCSD(T) method: Redundancy-free triples correction using Laplace transform.

Authors:  Péter R Nagy; Mihály Kállay
Journal:  J Chem Phys       Date:  2017-06-07       Impact factor: 3.488

5.  Why does β-cyclodextrin prefer to bind nucleotides with an adenine base rather than other 2'-deoxyribonucleoside 5'-monophosphates?

Authors:  Dongsheng Zhang; Jingjing Liu; Teng Wang; Liping Sun
Journal:  J Mol Model       Date:  2017-04-01       Impact factor: 1.810

6.  Quantum mechanical force fields for condensed phase molecular simulations.

Authors:  Timothy J Giese; Darrin M York
Journal:  J Phys Condens Matter       Date:  2017-08-17       Impact factor: 2.333

7.  Intermolecular interactions in the condensed phase: Evaluation of semi-empirical quantum mechanical methods.

Authors:  Anders S Christensen; Jimmy C Kromann; Jan H Jensen; Qiang Cui
Journal:  J Chem Phys       Date:  2017-10-28       Impact factor: 3.488

8.  Force Field for Water Based on Neural Network.

Authors:  Hao Wang; Weitao Yang
Journal:  J Phys Chem Lett       Date:  2018-06-04       Impact factor: 6.475

Review 9.  An Empirical Polarizable Force Field Based on the Classical Drude Oscillator Model: Development History and Recent Applications.

Authors:  Justin A Lemkul; Jing Huang; Benoît Roux; Alexander D MacKerell
Journal:  Chem Rev       Date:  2016-01-27       Impact factor: 60.622

10.  SAMPL7 TrimerTrip host-guest binding poses and binding affinities from spherical-coordinates-biased simulations.

Authors:  Zhaoxi Sun
Journal:  J Comput Aided Mol Des       Date:  2020-08-10       Impact factor: 3.686
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