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Molecular Engineering of Triphenylamine Based Aggregation Enhanced Emissive Fluorophore: Structure-Dependent Mechanochromism and Self-Reversible Fluorescence Switching

Crystal growth & design, 2017-01, Vol.17 (1), p.146-155

2017

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MultiXC-QM9: Large dataset of molecular and reaction energies from multi-level quantum chemical methods

Scientific data, 2023-11, Vol.10 (1), p.783-783, Article 783

2023

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First principles investigation on the applicability of ruthenium as a potential ORR catalyst

Journal of chemical sciences (Bangalore, India), 2020-12, Vol.132 (1), Article 2

2020

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A p-Hydroxyphenacyl-Benzothiazole-Chlorambucil Conjugate as a Real-Time-Monitoring Drug-Delivery System Assisted by Excited-State Intramolecular Proton Transfer

Angewandte Chemie International Edition, 2016-03, Vol.55 (13), p.4194-4198

International ed. in English, 2016

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Syntheses and Room Temperature Phosphorescence Properties of Dibenzobenzodithiophenes and Dibenzothiophenes

Bulletin of the Chemical Society of Japan, 2021-10, Vol.94 (10), p.2498-2504

2021

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A General User-Friendly Tool for Kinetic Calculations of Multi-Step Reactions within the Virtual Multifrequency Spectrometer Project

Applied sciences, 2020-03, Vol.10 (5), p.1872

2020

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Reducing training data needs with minimal multilevel machine learning (M3L)

Machine learning: science and technology, 2024-06, Vol.5 (2), p.025058

2024

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Alteration of Electronic Band Structure via a Metal–Semiconductor Interfacial Effect Enables High Faradaic Efficiency for Electrochemical Nitrogen Fixation

ACS nano, 2021-12, Vol.15 (12), p.20364-20376

2021

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Prebiotic Chemistry of HCN Tetramerization by Automated Reaction Search

Chemistry : a European journal, 2018-04, Vol.24 (19), p.4885-4894

2018

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Chemical promenades: Exploring potential‐energy surfaces with immersive virtual reality

Journal of computational chemistry, 2020-05, Vol.41 (13), p.1310-1323

2020

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Cheap Turns Superior: A Linear Regression-Based Correction Method to Reaction Energy from the DFT

Journal of chemical information and modeling, 2022-10, Vol.62 (19), p.4727-4735

2022

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Theoretical insights into CO2 hydrogenation to methanol by a Mn–PNP complex

Catalysis science & technology, 2019, Vol.9 (8), p.1867-1878

2019

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Chemical bonding in cuprous complexes with simple nitriles: octet rule and resonance concepts versus quantitative charge-redistribution analysis

Physical chemistry chemical physics : PCCP, 2020-09, Vol.22 (36), p.20238-20247

2020

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Chemical bonding in cuprous complexes with simple nitriles: octet rule and resonance concepts quantitative charge-redistribution analysis

Physical chemistry chemical physics : PCCP, 2020-09, Vol.22 (36), p.2238-2247

2020

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Viability of aromatic all-pnictogen anions

Physical chemistry chemical physics : PCCP, 2016-04, Vol.18 (17), p.11738-11745

2016

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Gas-Phase Formation and Isomerization Reactions of Cyanoacetaldehyde, a Prebiotic Molecule of Astrochemical Interest

ACS earth and space chemistry, 2021-05, Vol.5 (5), p.1071-1082

2021

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A tabu-search based strategy for modeling molecular aggregates and binary reactions

Computational and theoretical chemistry, 2017-07, Vol.1111, p.69-81

2017

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Theoretical insights into CO 2 hydrogenation to methanol by a Mn–PNP complex

Catalysis science & technology, 2019-04, Vol.9 (8), p.1867-1878

2019

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Theoretical insights into CO2 hydrogenation to methanol by a Mn-PNP complexElectronic supplementary information (ESI) available. See DOI: 10.1039/c9cy00114j

2019-04

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Viability of aromatic all-pnictogen anionsElectronic supplementary information (ESI) available: Theoretical characterization and explorations, relevant computational data and optimized coordinates with energy and frequency. See DOI: 10.1039/c5cp07236k

2016-04

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Pd-catalyzed intramolecular sequential Heck cyclization and oxidation reactions: a facile pathway for the synthesis of substituted cycloheptenone evaluated using computational studies

New journal of chemistry, 2017-01, Vol.41 (1), p.278-284

2017

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Bis‐Acetyl Carbazole: A Photoremovable Protecting Group for Sequential Release of Two Different Functional Groups and Its Application in Therapeutic Release

European journal of organic chemistry, 2017-11, Vol.2017 (41), p.6121-6130

2017

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ESIPT-induced fluorescent o-hydroxycinnamate: a self-monitoring phototrigger for prompt image-guided uncaging of alcoholsElectronic supplementary information (ESI) available: Details of synthesis and characterization, and other experimental details. See DOI: 10.1039/c7ob02280h

2017-10

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Pd-catalyzed intramolecular sequential Heck cyclization and oxidation reactions: a facile pathway for the synthesis of substituted cycloheptenone evaluated using computational studiesElectronic supplementary information (ESI) available: NMR spectra and DFT data. See DOI: 10.1039/c6nj02694j

2016-12

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ESIPT-induced fluorescent o-hydroxycinnamate: a self-monitoring phototrigger for prompt image-guided uncaging of alcohols

Organic & biomolecular chemistry, 2017-10, Vol.15 (40), p.8544-8552

2017

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Molecular Engineering of Triphenylamine Based Aggregation Enhanced Emissive Fluorophore: Structure-Dependent Mechanochromism and Self-Reversible Fluorescence Switching

MultiXC-QM9: Large dataset of molecular and reaction energies from multi-level quantum chemical methods

First principles investigation on the applicability of ruthenium as a potential ORR catalyst

A p-Hydroxyphenacyl-Benzothiazole-Chlorambucil Conjugate as a Real-Time-Monitoring Drug-Delivery System Assisted by Excited-State Intramolecular Proton Transfer

Syntheses and Room Temperature Phosphorescence Properties of Dibenzobenzodithiophenes and Dibenzothiophenes

A General User-Friendly Tool for Kinetic Calculations of Multi-Step Reactions within the Virtual Multifrequency Spectrometer Project

Reducing training data needs with minimal multilevel machine learning (M3L)

Alteration of Electronic Band Structure via a Metal–Semiconductor Interfacial Effect Enables High Faradaic Efficiency for Electrochemical Nitrogen Fixation

Prebiotic Chemistry of HCN Tetramerization by Automated Reaction Search

Chemical promenades: Exploring potential‐energy surfaces with immersive virtual reality

Cheap Turns Superior: A Linear Regression-Based Correction Method to Reaction Energy from the DFT

Theoretical insights into CO2 hydrogenation to methanol by a Mn–PNP complex

Chemical bonding in cuprous complexes with simple nitriles: octet rule and resonance concepts versus quantitative charge-redistribution analysis

Chemical bonding in cuprous complexes with simple nitriles: octet rule and resonance concepts quantitative charge-redistribution analysis

Viability of aromatic all-pnictogen anions

Gas-Phase Formation and Isomerization Reactions of Cyanoacetaldehyde, a Prebiotic Molecule of Astrochemical Interest

A tabu-search based strategy for modeling molecular aggregates and binary reactions

Theoretical insights into CO 2 hydrogenation to methanol by a Mn–PNP complex

Theoretical insights into CO2 hydrogenation to methanol by a Mn-PNP complexElectronic supplementary information (ESI) available. See DOI: 10.1039/c9cy00114j

Viability of aromatic all-pnictogen anionsElectronic supplementary information (ESI) available: Theoretical characterization and explorations, relevant computational data and optimized coordinates with energy and frequency. See DOI: 10.1039/c5cp07236k

Pd-catalyzed intramolecular sequential Heck cyclization and oxidation reactions: a facile pathway for the synthesis of substituted cycloheptenone evaluated using computational studies

Bis‐Acetyl Carbazole: A Photoremovable Protecting Group for Sequential Release of Two Different Functional Groups and Its Application in Therapeutic Release

ESIPT-induced fluorescent o-hydroxycinnamate: a self-monitoring phototrigger for prompt image-guided uncaging of alcoholsElectronic supplementary information (ESI) available: Details of synthesis and characterization, and other experimental details. See DOI: 10.1039/c7ob02280h

Pd-catalyzed intramolecular sequential Heck cyclization and oxidation reactions: a facile pathway for the synthesis of substituted cycloheptenone evaluated using computational studiesElectronic supplementary information (ESI) available: NMR spectra and DFT data. See DOI: 10.1039/c6nj02694j

ESIPT-induced fluorescent o-hydroxycinnamate: a self-monitoring phototrigger for prompt image-guided uncaging of alcohols

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