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New analysis of the Ã2Πu→ X̃2Πg electronic transition of the 12C16O2+ molecule: Improved molecular constants and Renner–Teller parameters

Chemical physics letters, 2024-08, Vol.849, Article 141413

2024

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Does the basicity of phosphoryl oxygen change with alkyl chain length in phosphate ligands?

Chemical physics letters, 2021-07, Vol.775, p.138641, Article 138641

2021

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Strong σ-hole triel-bond between C5H5Tr (TrB, Al, Ga) and N‐base (N‐baseNCH, NH3, NC−): Cooperativity and solvation effects

Chemical physics letters, 2022-03, Vol.791, p.139377, Article 139377

2022

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Theoretical studies on the interaction of HXeF with M3N3H6 (M = B, Al and Ga) and their substituted derivatives

Chemical physics letters, 2023-11, Vol.830, p.140794, Article 140794

2023

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Clustering of auro-acetylenes via C-Au⋯π interactions: Gold-hydrogen analogy

Chemical physics letters, 2022-04, Vol.793, p.139387, Article 139387

2022

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Combining computational calculations with Raman spectroscopy to identify intermolecular interactions between SCN− and C6F5Br in solution

Chemical physics letters, 2020-05, Vol.746, p.137297, Article 137297

2020

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Noncovalent interactions in catechol/ammonium-rich adhesive motifs: Reassessing the role of cation-π complexes?

Chemical physics letters, 2021-09, Vol.779, p.138815, Article 138815

2021

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A quantum–classical study of the effect of the long range tail of the potential on reactive and inelastic OH + H2 dynamics

Chemical physics letters, 2021-04, Vol.769, p.138404, Article 138404

2021

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Synthetic approach to achieve halo imine units: Solid-state assembly, DFT based electronic and non linear optical behavior

Chemical physics letters, 2022-09, Vol.803, p.139843, Article 139843

2022

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Protein-surfactant interactions: A multitechnique approach on the effect of Co-solvents over bovine serum albumin (BSA)-cetyl pyridinium chloride (CPC) system

Chemical physics letters, 2020-05, Vol.747, p.137349, Article 137349

2020

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Mode of hydrophilic and hydrophobic interactions of DL-Tyrosine, DL-Leucine, DL-Isoleucine and DL-Threonine in aqueous binary mixture of dipolar aprotic acetonitrile

Chemical physics letters, 2019-10, Vol.732, p.136644, Article 136644

2019

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Infrared laser spectroscopy of the ν3-ν4 difference band and detection of the ν3 band of NO3

Chemical physics letters, 2021-02, Vol.765, p.138315, Article 138315

2021

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Super-exchange interaction induced by neighboring bimetallic hybridization in bismuthene for hydrogen evolution reaction

Chemical physics letters, 2022-11, Vol.806, p.140012, Article 140012

2022

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Cooperative strengthening of the halogen bond in cyclic clusters of iodine monofluoride, (IF)n (n = 3–8): From a closed-shell interaction, F-I…F, to a symmetric partly covalent interaction, F…I…F

Chemical physics letters, 2022-09, Vol.803, p.139825, Article 139825

Parra, Ruben D.

2022

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Is nitrogen in ammonia an elusive electron acceptingpnicogen in a predominantly phosphorus bonded PCl3:NH3 dimer?

Chemical physics letters, 2022-01, Vol.786, p.139192, Article 139192

2022

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Theoretical modeling of argentophilic interactions in [Ag(CN)2−]3 trimer found in a copper(II) complex of cis-1,2-diaminocyclohexane (Dach), [Cu(Dach)2-Ag(CN)2-Cu(Dach)2][Ag(CN)2]3

Chemical physics letters, 2018-10, Vol.709, p.11-15

2018

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Quantum computations on a new neural network potential for the proton-bound noble-gas Ar2H+ complex: Isotopic effects

Chemical physics letters, 2024-12, Vol.856, Article 141641

2024

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Direct and indirect switch from semiconductor to metallic behavior defined by the competition between Cation–Anion–Cation and Cation–Cation interactions leading to an important technological aspect of perovskite systems

Chemical physics letters, 2024-06, Vol.845, p.141316, Article 141316

2024

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From LAr to L-ArBeO (L = He, Ne, Ar, HF): Switching on σ-hole effects in non-covalent interactions

Chemical physics letters, 2021-04, Vol.768, p.138402, Article 138402

2021

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Structure-dependent H-abstraction kinetics on heterorings

Chemical physics letters, 2024-02, Vol.837, p.141078, Article 141078

2024

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Effects of the size and concentration of depleting agents on the stabilization of the double-helix structure and DNA condensation: A single molecule force spectroscopy study

Chemical physics letters, 2024-02, Vol.836, p.141037, Article 141037

2024

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Elucidation of solid particle interfacial Phenomena in liquid sodium: Magnetic interactions on liquid metal and solid atoms at the solid interface

Chemical physics letters, 2023-10, Vol.829, p.140755, Article 140755

2023

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Low field magnetic interactions in the transition metals doped CuS quantum dots

Chemical physics letters, 2021-10, Vol.780, p.138902, Article 138902

2021

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Molecular interactions investigated with DFT calculations of QTAIM and NBO analyses: An application to dimeric structures of rice α-amylase/subtilisin inhibitor

Chemical physics letters, 2017-03, Vol.672, p.80-88

2017

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Theoretical study of the spin-orbit coupling in the X2Π state of NO

Chemical physics letters, 2021-10, Vol.780, Article 138896

2021

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New analysis of the Ã2Πu→ X̃2Πg electronic transition of the 12C16O2+ molecule: Improved molecular constants and Renner–Teller parameters

Does the basicity of phosphoryl oxygen change with alkyl chain length in phosphate ligands?

Strong σ-hole triel-bond between C5H5Tr (TrB, Al, Ga) and N‐base (N‐baseNCH, NH3, NC−): Cooperativity and solvation effects

Theoretical studies on the interaction of HXeF with M3N3H6 (M = B, Al and Ga) and their substituted derivatives

Clustering of auro-acetylenes via C-Au⋯π interactions: Gold-hydrogen analogy

Combining computational calculations with Raman spectroscopy to identify intermolecular interactions between SCN− and C6F5Br in solution

Noncovalent interactions in catechol/ammonium-rich adhesive motifs: Reassessing the role of cation-π complexes?

A quantum–classical study of the effect of the long range tail of the potential on reactive and inelastic OH + H2 dynamics

Synthetic approach to achieve halo imine units: Solid-state assembly, DFT based electronic and non linear optical behavior

Protein-surfactant interactions: A multitechnique approach on the effect of Co-solvents over bovine serum albumin (BSA)-cetyl pyridinium chloride (CPC) system

Mode of hydrophilic and hydrophobic interactions of DL-Tyrosine, DL-Leucine, DL-Isoleucine and DL-Threonine in aqueous binary mixture of dipolar aprotic acetonitrile

Infrared laser spectroscopy of the ν3-ν4 difference band and detection of the ν3 band of NO3

Super-exchange interaction induced by neighboring bimetallic hybridization in bismuthene for hydrogen evolution reaction

Cooperative strengthening of the halogen bond in cyclic clusters of iodine monofluoride, (IF)n (n = 3–8): From a closed-shell interaction, F-I…F, to a symmetric partly covalent interaction, F…I…F

Is nitrogen in ammonia an elusive electron acceptingpnicogen in a predominantly phosphorus bonded PCl3:NH3 dimer?

Theoretical modeling of argentophilic interactions in [Ag(CN)2−]3 trimer found in a copper(II) complex of cis-1,2-diaminocyclohexane (Dach), [Cu(Dach)2-Ag(CN)2-Cu(Dach)2][Ag(CN)2]3

Quantum computations on a new neural network potential for the proton-bound noble-gas Ar2H+ complex: Isotopic effects

Direct and indirect switch from semiconductor to metallic behavior defined by the competition between Cation–Anion–Cation and Cation–Cation interactions leading to an important technological aspect of perovskite systems

From LAr to L-ArBeO (L = He, Ne, Ar, HF): Switching on σ-hole effects in non-covalent interactions

Structure-dependent H-abstraction kinetics on heterorings

Effects of the size and concentration of depleting agents on the stabilization of the double-helix structure and DNA condensation: A single molecule force spectroscopy study

Elucidation of solid particle interfacial Phenomena in liquid sodium: Magnetic interactions on liquid metal and solid atoms at the solid interface

Low field magnetic interactions in the transition metals doped CuS quantum dots

Molecular interactions investigated with DFT calculations of QTAIM and NBO analyses: An application to dimeric structures of rice α-amylase/subtilisin inhibitor

Theoretical study of the spin-orbit coupling in the X2Π state of NO

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