Goel N - Search Results

1

Engineering highly efficient porphyrin sensitizers through metal, ligand and bridge modification: a DFT study.

Kaur H, Goel N. Kaur H, et al. Among authors: goel n. Phys Chem Chem Phys. 2024 Dec 4;26(47):29311-29327. doi: 10.1039/d4cp03473b. Phys Chem Chem Phys. 2024. PMID: 39565337

2

DFT Study on the Spin States of Polyaniline-3d Transition-Metal (Sc-Zn) Composites and Their Sensing Application to Detect Chemical Warfare Agents.

Garg S, Singla R, Goel N. Garg S, et al. Among authors: goel n. J Phys Chem A. 2024 Feb 1;128(4):773-784. doi: 10.1021/acs.jpca.3c07114. Epub 2024 Jan 17. J Phys Chem A. 2024. PMID: 38231826

3

Theoretical study of adsorption of amino acids on graphene and BN sheet in gas and aqueous phase with empirical DFT dispersion correction.

Singla P, Riyaz M, Singhal S, Goel N. Singla P, et al. Among authors: goel n. Phys Chem Chem Phys. 2016 Feb 21;18(7):5597-604. doi: 10.1039/c5cp07078c. Epub 2016 Feb 1. Phys Chem Chem Phys. 2016. PMID: 26863069

4

Enantioselective synthesis of sulfoxide using an SBA-15 supported vanadia catalyst: a computational elucidation using a QM/MM approach.

Kaur N, Gupta S, Goel N. Kaur N, et al. Among authors: goel n. Phys Chem Chem Phys. 2017 Sep 20;19(36):25059-25070. doi: 10.1039/c7cp05153k. Phys Chem Chem Phys. 2017. PMID: 28879359

5

First Principle Studies to Tailor Graphene Through Synergistic Effect as a Highly Efficient Electrocatalyst for Oxygen Evolution Reaction.

Riyaz M, Gupta S, Goel N. Riyaz M, et al. Among authors: goel n. Chemphyschem. 2021 Jun 4;22(11):1141-1147. doi: 10.1002/cphc.202001020. Epub 2021 May 14. Chemphyschem. 2021. PMID: 33871907

6

Ligand and Substituent Effect on Regium-π Bonding in Cu and Ag π-Conjugated Complexes: A Density Functional Study.

Khera M, Anchal, Goel N. Khera M, et al. Among authors: goel n. J Phys Chem A. 2023 Aug 24;127(33):6953-6961. doi: 10.1021/acs.jpca.3c04110. Epub 2023 Aug 9. J Phys Chem A. 2023. PMID: 37558247

7

Correction: Enantioselective synthesis of sulfoxide using an SBA-15 supported vanadia catalyst: a computational elucidation using a QM/MM approach.

Kaur N, Gupta S, Goel N. Kaur N, et al. Among authors: goel n. Phys Chem Chem Phys. 2018 Jan 3;20(2):1293. doi: 10.1039/c7cp90276j. Phys Chem Chem Phys. 2018. PMID: 29244053

8

Single-Atom Catalysis Using Chromium Embedded in Divacant Graphene for Conversion of Dinitrogen to Ammonia.

Riyaz M, Goel N. Riyaz M, et al. Among authors: goel n. Chemphyschem. 2019 Aug 5;20(15):1954-1959. doi: 10.1002/cphc.201900519. Epub 2019 Jun 21. Chemphyschem. 2019. PMID: 31157500

9

Spin Inversion Phenomenon and Two-State Reactivity Mechanism for Direct Benzene Hydroxylation by V₄O₁₀ Cluster.

Kaur N, Kumari I, Gupta S, Goel N. Kaur N, et al. Among authors: goel n. J Phys Chem A. 2016 Dec 8;120(48):9588-9597. doi: 10.1021/acs.jpca.6b08666. Epub 2016 Nov 21. J Phys Chem A. 2016. PMID: 27933914

10

Structural evolution and stability of hydrogenated Li(n) (n = 1-30) clusters: a density functional study.

Gautam S, Dharamvir K, Goel N. Gautam S, et al. Among authors: goel n. J Phys Chem A. 2011 Jun 23;115(24):6383-9. doi: 10.1021/jp202493u. Epub 2011 May 27. J Phys Chem A. 2011. PMID: 21568308

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