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p -Aminobenzoic acid protonation dynamics in an evaporating droplet by ab initio molecular dynamics

Physical chemistry chemical physics : PCCP, 2021-09, Vol.23 (35), p.19659-19672

2021

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An unexpected isomerisation of Isoquinuclidines

Journal of physical organic chemistry, 2023-09, Vol.36 (9), p.n/a

2023

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Dynamic and relativistic effects on Pt–Pt indirect spin–spin coupling in aqueous solution studied by ab initio molecular dynamics and two- vs four-component density functional NMR calculations

The Journal of chemical physics, 2024-03, Vol.160 (11)

2024

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Solvent effect on the 195Pt NMR properties in pyridonate-bridged PtIII dinuclear complex derivatives investigated by ab initio molecular dynamics and localized orbital analysis

Physical chemistry chemical physics : PCCP, 2021-06, Vol.23 (22), p.12864-12880

2021

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Solvent effect on the 195 Pt NMR properties in pyridonate-bridged Pt III dinuclear complex derivatives investigated by ab initio molecular dynamics and localized orbital analysis

Physical chemistry chemical physics : PCCP, 2021-06, Vol.23 (22), p.12864-12880

2021

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Insights into sorption and molecular transport of atrazine, testosterone, and progesterone onto polyamide microplastics in different aquatic matrices

Chemosphere (Oxford), 2023-03, Vol.318, p.137949-137949, Article 137949

2023

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The adsorption of drugs on nanoplastics has severe biological impact

Scientific reports, 2024-10, Vol.14 (1), p.25853, Article 25853

2024

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Molecular dynamics and NMR reveal the coexistence of H-bond-assisted and through-space JFH coupling in fluorinated amino alcohols

Organic & biomolecular chemistry, 2024-03, Vol.22 (13), p.2580-2595

2024

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Molecular dynamics and NMR reveal the coexistence of H-bond-assisted and through-space J FH coupling in fluorinated amino alcohols

Organic & biomolecular chemistry, 2024-03, Vol.22 (13), p.2580-2595

2024

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Trends of intramolecular hydrogen bonding in substituted alcohols: a deeper investigation

Physical chemistry chemical physics : PCCP, 2017-06, Vol.19 (25), p.16904-16913

2017

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Analyzing the N–H+…π interactions of protonated tryptophan and phenylalkylamines using QTAIM, NCI, and NBO

Theoretical chemistry accounts, 2020-08, Vol.139 (8), Article 130

2020

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APPLICATIONS OF NMR AND THEORETICAL CALCULATIONS TO STUDY THE O-H∙∙∙N INTRAMOLECULAR HYDROGEN BOND EFFECT ON THE CONFORMATIONAL EQUILIBRIUM OF CIS-3-N-ETHYLAMINOCYCLOHEXANOL AND CIS-3-N,N-DIETHYLAMINOCYCLOHEXANOL

Química Nova, 2023-01, Vol.46 (8), p.771-777

2023

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Dealing with Hydrogen Bonding on the Conformational Preference of 1,3-Aminopropanols: Experimental and Molecular Dynamics Approaches

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2019-10, Vol.123 (40), p.8583-8594

2019

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Solvent effect on the Pt NMR properties in pyridonate-bridged Pt dinuclear complex derivatives investigated by molecular dynamics and localized orbital analysis

Physical chemistry chemical physics : PCCP, 2021-06, Vol.23 (22), p.12864-1288

2021

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Molecular dynamics and NMR reveal the coexistence of H-bond-assisted and through-space coupling in fluorinated amino alcohols

Organic & biomolecular chemistry, 2024-03, Vol.22 (13), p.258-2595

2024

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Aminobenzoic acid protonation dynamics in an evaporating droplet by molecular dynamics

Physical chemistry chemical physics : PCCP, 2021-09, Vol.23 (35), p.19659-19672

2021

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Spectroscopic and theoretical studies of some 2-(2′-ethylsulfanyl)acetyl-5-substituted furans and thiophenes

Journal of molecular structure, 2022-08, Vol.1261, p.132895, Article 132895

2022

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Conformational analysis and electronic interactions of some 2- [2′-(4′-sustituted-phenylsulfanyl)-acetyl]-5-substituted furans and 2- [2′-(phenylselanyl)-acetyl]-5-methylfuran

Journal of molecular structure, 2021-02, Vol.1225, p.129088, Article 129088

2021

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Trends of intramolecular hydrogen bonding in substituted alcohols: a deeper investigationElectronic supplementary information (ESI) available. See DOI: 10.1039/c7cp03572a

2017-06

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Precisely spun super rotors

Nature communications, 2021-04, Vol.12 (1), p.2201-2201, Article 2201

2021

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In Vitro , In Silico , and In Vivo Analyses of Novel Aromatic Amidines against Trypanosoma cruzi

Antimicrobial agents and chemotherapy, 2018-02, Vol.62 (2)

2018

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Learning is shaped by abrupt changes in neural engagement

Nature neuroscience, 2021-05, Vol.24 (5), p.727-736

2021

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Learning by neural reassociation

Nature neuroscience, 2018-04, Vol.21 (4), p.607-616

2018

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CRPropa 3.2 — an advanced framework for high-energy particle propagation in extragalactic and galactic spaces

Journal of cosmology and astroparticle physics, 2022-09, Vol.2022 (9), p.35

2022

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Whole-genome sequencing of patients with rare diseases in a national health system

Nature (London), 2020-07, Vol.583 (7814), p.96-102

2020

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p -Aminobenzoic acid protonation dynamics in an evaporating droplet by ab initio molecular dynamics

An unexpected isomerisation of Isoquinuclidines

Dynamic and relativistic effects on Pt–Pt indirect spin–spin coupling in aqueous solution studied by ab initio molecular dynamics and two- vs four-component density functional NMR calculations

Solvent effect on the 195Pt NMR properties in pyridonate-bridged PtIII dinuclear complex derivatives investigated by ab initio molecular dynamics and localized orbital analysis

Solvent effect on the 195 Pt NMR properties in pyridonate-bridged Pt III dinuclear complex derivatives investigated by ab initio molecular dynamics and localized orbital analysis

Insights into sorption and molecular transport of atrazine, testosterone, and progesterone onto polyamide microplastics in different aquatic matrices

The adsorption of drugs on nanoplastics has severe biological impact

Molecular dynamics and NMR reveal the coexistence of H-bond-assisted and through-space JFH coupling in fluorinated amino alcohols

Molecular dynamics and NMR reveal the coexistence of H-bond-assisted and through-space J FH coupling in fluorinated amino alcohols

Trends of intramolecular hydrogen bonding in substituted alcohols: a deeper investigation

Analyzing the N–H+…π interactions of protonated tryptophan and phenylalkylamines using QTAIM, NCI, and NBO

APPLICATIONS OF NMR AND THEORETICAL CALCULATIONS TO STUDY THE O-H∙∙∙N INTRAMOLECULAR HYDROGEN BOND EFFECT ON THE CONFORMATIONAL EQUILIBRIUM OF CIS-3-N-ETHYLAMINOCYCLOHEXANOL AND CIS-3-N,N-DIETHYLAMINOCYCLOHEXANOL

Dealing with Hydrogen Bonding on the Conformational Preference of 1,3-Aminopropanols: Experimental and Molecular Dynamics Approaches

Solvent effect on the Pt NMR properties in pyridonate-bridged Pt dinuclear complex derivatives investigated by molecular dynamics and localized orbital analysis

Molecular dynamics and NMR reveal the coexistence of H-bond-assisted and through-space coupling in fluorinated amino alcohols

Aminobenzoic acid protonation dynamics in an evaporating droplet by molecular dynamics

Spectroscopic and theoretical studies of some 2-(2′-ethylsulfanyl)acetyl-5-substituted furans and thiophenes

Conformational analysis and electronic interactions of some 2- [2′-(4′-sustituted-phenylsulfanyl)-acetyl]-5-substituted furans and 2- [2′-(phenylselanyl)-acetyl]-5-methylfuran

Trends of intramolecular hydrogen bonding in substituted alcohols: a deeper investigationElectronic supplementary information (ESI) available. See DOI: 10.1039/c7cp03572a

Precisely spun super rotors

In Vitro , In Silico , and In Vivo Analyses of Novel Aromatic Amidines against Trypanosoma cruzi

Learning is shaped by abrupt changes in neural engagement

Learning by neural reassociation

CRPropa 3.2 — an advanced framework for high-energy particle propagation in extragalactic and galactic spaces

Whole-genome sequencing of patients with rare diseases in a national health system

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