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Induction, control, and rationalization of supramolecular chirogenesis using metalloporphyrin tweezers : a structure-function correlation

Dalton transactions : an international journal of inorganic chemistry, 2020-08, Vol.49 (31), p.10679-10700

2020

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Density Functional Study on the Adsorption of 5‑Membered N‑Heterocycles on B/N/BN-Doped Graphene: Coronene as a Model System

ACS omega, 2018-12, Vol.3 (12), p.16753-16768

2018

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Catalytic Properties of Cobalt(III)−Oxo Cubanes in the TBHP Oxidation of Benzylic Alcohols

Inorganic chemistry, 2009-07, Vol.48 (14), p.6371-6379

2009

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B-H π interaction in heteroaromatics and anionic arenes: a DFT study

New journal of chemistry, 2023-07, Vol.47 (27), p.1279-12798

2023

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B–H b ⋯π interaction in heteroaromatics and anionic arenes: a DFT study

New journal of chemistry, 2023-07, Vol.47 (27), p.12790-12798

2023

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B–Hb⋯π interaction in heteroaromatics and anionic arenes: a DFT study

New journal of chemistry, 2023-06, Vol.47 (27), p.12790-12798

2023

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Temporal (Dis)Assembly of Peptide Nanostructures Dictated by Native Multistep Catalytic Transformations

Nano letters, 2024-02, Vol.24 (7), p.2250-2256

2024

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Hydrogen-Bonding Interactions Trigger Induction of Chirality via Formation of a Cyclic Dimer

Inorganic chemistry, 2022-01, Vol.61 (4), p.2154-2166

2022

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On the formation of sandwich complexes of aromatic inorganic linker: A DFT-D3 approach

Polyhedron, 2021-01, Vol.194, p.114911, Article 114911

2021

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Adsorption of amino acids on boron and/or nitrogen doped functionalized graphene: A Density Functional Study

Computational and theoretical chemistry, 2016-06, Vol.1086, p.45-51

2016

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Metal-Center-Driven Supramolecular Chirogenesis in Tweezer Amino Alcohol Complexes: Structural, Spectroscopic, and Theoretical Investigations

Inorganic chemistry, 2017-12, Vol.56 (24), p.15203-15215

2017

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Anion⋯π interaction in oxoanion-graphene complex using coronene as model system: A DFT study

Computational and theoretical chemistry, 2019-01, Vol.1147, p.62-71

2019

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Does P and Se doping effect molecular properties of S,N-heteroacene?

Structural chemistry, 2023-11

2023

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Understanding reactivity, aromaticity and absorption spectra of carbon cluster mimic to graphene: a DFT study

RSC advances, 2016-01, Vol.6 (83), p.79768-79780

2016

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Complexation of Chiral Zinc(II)Porphyrin Tweezer with Chiral Guests: Control, Discrimination and Rationalization of Supramolecular Chirality

Inorganic chemistry, 2020-06, Vol.59 (11), p.7795-7809

2020

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B−H b ←:X (X= N, O, P, S, F, Cl, Br) interactions: A density functional study

International journal of quantum chemistry, 2018-08, Vol.118 (16)

2018

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B-Hb π interaction in borane-graphene complexes: coronene as a case studyElectronic supplementary information (ESI) available: Gas phase optimized structure (with respective charge, multiplicity and energy) for undoped and doped Cor in Fig. S1, plot of EHOMOvs. SE with R2 values for the complexes formed by B/BN doped Cor in Fig. S2, shapes of EHOMO for undoped/doped Cor in Fig. S3, plot of ΔE vs. SE for the complexes formed by undoped/doped Cor in Fig. S4, NPA charge calculated at Hb in complexe

2017-06

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Nonclassical B‐H b ⋯π interaction in diborane⋯localized‐π sandwiches: A DFT‐D3 study

International journal of quantum chemistry, 2019-10, Vol.119 (20)

2019

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B–H b ⋯π interaction in borane–graphene complexes: coronene as a case study

New journal of chemistry, 2017, Vol.41 (12), p.5040-5054

2017

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Complexation of Chiral Zinc-Porphyrin Tweezer with Achiral Diamines: Induction and Two-Step Inversion of Interporphyrin Helicity Monitored by ECD

Inorganic chemistry, 2017-04, Vol.56 (7), p.3849-3860

2017

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Sandwiches of N-doped diamondoids and benzene via lone pair-cation and cation-pi interaction: a DFT studyElectronic supplementary information (ESI) available: Cartesian coordinates of the optimized complexes using the B3LYP/6-31++G(d,p) level of theory are provided in Table S1. Energy (in kcal mol−1) of the individual systems is shown in Table S2. BSSE corrections energy (in kcal mol−1) obtained at different levels of theory are provided in Table S3 and the optimised structures of the lone pair

2017-11

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Formation of Polymeric Housene Molecules of Group 15 Elements (N, P, As, and Sb): A DFT Study

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2018-08, Vol.122 (33), p.6780-6788

2018

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Symmetry-Breaking Charge Transfer in Metal–Organic Frameworks

Journal of the American Chemical Society, 2024-02, Vol.146 (8), p.5543-5549

2024

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Nonclassical B‐Hb⋯π interaction in diborane⋯localized‐π sandwiches: A DFT‐D3 study

International journal of quantum chemistry, 2019-10, Vol.119 (20), p.n/a

2019

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Induction and rationalization of supramolecular chirality in a highly flexible Zn()porphyrin dimer: structural, spectroscopic and theoretical investigations

Dalton transactions : an international journal of inorganic chemistry, 2022-09, Vol.51 (37), p.14125-14137

2022

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Induction, control, and rationalization of supramolecular chirogenesis using metalloporphyrin tweezers : a structure-function correlation

Density Functional Study on the Adsorption of 5‑Membered N‑Heterocycles on B/N/BN-Doped Graphene: Coronene as a Model System

Catalytic Properties of Cobalt(III)−Oxo Cubanes in the TBHP Oxidation of Benzylic Alcohols

B-H π interaction in heteroaromatics and anionic arenes: a DFT study

B–H b ⋯π interaction in heteroaromatics and anionic arenes: a DFT study

B–Hb⋯π interaction in heteroaromatics and anionic arenes: a DFT study

Temporal (Dis)Assembly of Peptide Nanostructures Dictated by Native Multistep Catalytic Transformations

Hydrogen-Bonding Interactions Trigger Induction of Chirality via Formation of a Cyclic Dimer

On the formation of sandwich complexes of aromatic inorganic linker: A DFT-D3 approach

Adsorption of amino acids on boron and/or nitrogen doped functionalized graphene: A Density Functional Study

Metal-Center-Driven Supramolecular Chirogenesis in Tweezer Amino Alcohol Complexes: Structural, Spectroscopic, and Theoretical Investigations

Anion⋯π interaction in oxoanion-graphene complex using coronene as model system: A DFT study

Does P and Se doping effect molecular properties of S,N-heteroacene?

Understanding reactivity, aromaticity and absorption spectra of carbon cluster mimic to graphene: a DFT study

Complexation of Chiral Zinc(II)Porphyrin Tweezer with Chiral Guests: Control, Discrimination and Rationalization of Supramolecular Chirality

B−H b ←:X (X= N, O, P, S, F, Cl, Br) interactions: A density functional study

Nonclassical B‐H b ⋯π interaction in diborane⋯localized‐π sandwiches: A DFT‐D3 study

B–H b ⋯π interaction in borane–graphene complexes: coronene as a case study

Complexation of Chiral Zinc-Porphyrin Tweezer with Achiral Diamines: Induction and Two-Step Inversion of Interporphyrin Helicity Monitored by ECD

Formation of Polymeric Housene Molecules of Group 15 Elements (N, P, As, and Sb): A DFT Study

Symmetry-Breaking Charge Transfer in Metal–Organic Frameworks

Nonclassical B‐Hb⋯π interaction in diborane⋯localized‐π sandwiches: A DFT‐D3 study

Induction and rationalization of supramolecular chirality in a highly flexible Zn()porphyrin dimer: structural, spectroscopic and theoretical investigations

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