Bartolotti LJ - Search Results

1

Interaction of peroxyformic acid with water molecules: a first-principles study.

Kulkarni AD, Rai D, Bartolotti LJ, Pathak RK. Kulkarni AD, et al. Among authors: bartolotti lj. J Phys Chem A. 2006 Oct 26;110(42):11855-61. doi: 10.1021/jp0641536. J Phys Chem A. 2006. PMID: 17048817

2

Effect of additional hydrogen peroxide to H2O2...(H2O)n, n=1 and 2 complexes: quantum chemical study.

Kulkarni AD, Pathak RK, Bartolotti LJ. Kulkarni AD, et al. Among authors: bartolotti lj. J Chem Phys. 2006 Jun 7;124(21):214309. doi: 10.1063/1.2202098. J Chem Phys. 2006. PMID: 16774409

3

Structures, energetics, and vibrational spectra of H2O2...(H2O)n, n = 1-6 clusters: Ab initio quantum chemical investigations.

Kulkarni AD, Pathak RK, Bartolotti LJ. Kulkarni AD, et al. Among authors: bartolotti lj. J Phys Chem A. 2005 May 26;109(20):4583-90. doi: 10.1021/jp044545h. J Phys Chem A. 2005. PMID: 16833795

4

Estimation of intramolecular hydrogen bond energy via molecular tailoring approach.

Deshmukh MM, Gadre SR, Bartolotti LJ. Deshmukh MM, et al. Among authors: bartolotti lj. J Phys Chem A. 2006 Nov 16;110(45):12519-23. doi: 10.1021/jp065836o. J Phys Chem A. 2006. PMID: 17091958

5

Intramolecular hydrogen bonding and cooperative interactions in carbohydrates via the molecular tailoring approach.

Deshmukh MM, Bartolotti LJ, Gadre SR. Deshmukh MM, et al. Among authors: bartolotti lj. J Phys Chem A. 2008 Jan 17;112(2):312-21. doi: 10.1021/jp076316b. Epub 2007 Dec 18. J Phys Chem A. 2008. PMID: 18085757

6

Microsolvation of methyl hydrogen peroxide: ab initio quantum chemical approach.

Kulkarni AD, Rai D, Bartolotti LJ, Pathak RK. Kulkarni AD, et al. Among authors: bartolotti lj. J Chem Phys. 2009 Aug 7;131(5):054310. doi: 10.1063/1.3179753. J Chem Phys. 2009. PMID: 19673565

7

Exploring electric field induced structural evolution of water clusters, (H2O)n [n = 9-20]: density functional approach.

Rai D, Kulkarni AD, Gejji SP, Bartolotti LJ, Pathak RK. Rai D, et al. Among authors: bartolotti lj. J Chem Phys. 2013 Jan 28;138(4):044304. doi: 10.1063/1.4776214. J Chem Phys. 2013. PMID: 23387581

8

Encaged molecules in external electric fields: A molecular "tug-of-war".

Gurav ND, Gejji SP, Bartolotti LJ, Pathak RK. Gurav ND, et al. Among authors: bartolotti lj. J Chem Phys. 2016 Aug 21;145(7):074302. doi: 10.1063/1.4960608. J Chem Phys. 2016. PMID: 27544100

9

Theoretical Appraisal of Cyclopropenone: Aggregation and Complexes with Water.

Gobre VV, Rao SS, Gejji SP, Bartolotti LJ, Pathak RK. Gobre VV, et al. Among authors: bartolotti lj. J Phys Chem A. 2023 Jul 27;127(29):6071-6080. doi: 10.1021/acs.jpca.3c02937. Epub 2023 Jul 18. J Phys Chem A. 2023. PMID: 37463028

10

Intramolecular hydrogen bond energy and cooperative interactions in α-, β-, and γ-cyclodextrin conformers.

Deshmukh MM, Bartolotti LJ, Gadre SR. Deshmukh MM, et al. Among authors: bartolotti lj. J Comput Chem. 2011 Nov 15;32(14):2996-3004. doi: 10.1002/jcc.21881. Epub 2011 Jul 25. J Comput Chem. 2011. PMID: 21793006

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