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Structural and Vibrational Properties of Carboxylates Intercalated into Layered Double Hydroxides: A Joint Computational and Experimental Study

Molecules (Basel, Switzerland), 2024-04, Vol.29 (8), p.1853

2024

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Formation of self-assembled supramolecular polymers by anti-electrostatic anion-anion and halogen bonding interactions

Chemical communications (Cambridge, England), 2020-07, Vol.56 (52), p.784-787

2020

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Relaxation pathways of the OD stretch fundamental of HOD in liquid H2O

The Journal of chemical physics, 2016-12, Vol.145 (24), p.244502-244502

2016

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Theoretical Study of the Temperature Dependence of the Vibrational Relaxation of the H2O Bend Fundamental in Liquid Water and the Subsequent Distortion of the Hydrogen Bond Network

The journal of physical chemistry. B, 2014-08, Vol.118 (31), p.9427-9437

2014

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Vibrational Energy Relaxation of the Amide I Mode of N‑Methylacetamide in D2O Studied through Born–Oppenheimer Molecular Dynamics

The journal of physical chemistry. B, 2014-06, Vol.118 (23), p.6186-6197

2014

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Hydration Effect on Amide I Infrared Bands in Water: An Interpretation Based on an Interaction Energy Decomposition Scheme

The journal of physical chemistry. B, 2015-07, Vol.119 (29), p.9056-9067

2015

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Instantaneous normal modes, resonances, and decay channels in the vibrational relaxation of the amide I mode of N-methylacetamide-D in liquid deuterated water

The Journal of chemical physics, 2010-06, Vol.132 (22), p.224501-224501

2010

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Quantum Dynamics of Oblique Vibrational States in the Hénon–Heiles System

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2023-10, Vol.127 (41), p.8663-8675

2023

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Hybrid quantum/classical simulation of the vibrational relaxation of the bend fundamental in liquid water

The Journal of chemical physics, 2009-11, Vol.131 (20), p.204505-204505

2009

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Hybrid Quantum/Classical Simulations of the Vibrational Relaxation of the Amide I Mode of N-Methylacetamide in D2O Solution

The journal of physical chemistry. B, 2012-03, Vol.116 (9), p.2969-2980

2012

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Correction to “ Ab Initio Partition Functions and Thermodynamic Quantities for the Molecular Hydrogen Isotopologues”

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2024-07

2024

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Quantum Dynamics of Oblique Vibrational States in the Hénon-Heiles System

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2023-10, Vol.127 (41), p.8663-8675

2023

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Selective fluorescence sensing of H2PO4− by the anion induced formation of self-assembled supramolecular polymers

Organic & biomolecular chemistry, 2020-05, Vol.18 (20), p.3858-3866

2020

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Interlocked Supramolecular Polymers Created by Combination of Halogen- and Hydrogen-Bonding Interactions through Anion-Template Self-Assembly

Journal of the American Chemical Society, 2018-02, Vol.140 (6), p.2041-2045

2018

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Description of conformational ensembles of disordered proteins by residue-local probabilities

Physical chemistry chemical physics : PCCP, 2023-04, Vol.25 (15), p.1512-1524

2023

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Selective fluorescence sensing of HPO by the anion induced formation of self-assembled supramolecular polymers

Organic & biomolecular chemistry, 2020-05, Vol.18 (2), p.3858-3866

2020

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Selective fluorescence sensing of H 2 PO 4 - by the anion induced formation of self-assembled supramolecular polymers

Organic & biomolecular chemistry, 2020-05, Vol.18 (20), p.3858-3866

2020

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Ab Initio Partition Functions and Thermodynamic Quantities for the Molecular Hydrogen Isotopologues

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2021-10, Vol.125 (41), p.9226-9241

2021

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On the Role of Entropy in the Stabilization of α‑Helices

Journal of chemical information and modeling, 2020-12, Vol.60 (12), p.6523-6531

2020

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Quantum description of linearly coupled harmonic oscillator systems using oblique coordinates

Journal of physics. B, Atomic, molecular, and optical physics, 2020-01, Vol.53 (2), p.25101

2020

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Quantum solutions of identical linearly coupled harmonic oscillators using oblique coordinates

Journal of physics. B, Atomic, molecular, and optical physics, 2019-03, Vol.52 (5), p.55101

2019

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Vibrational Energy Relaxation of the Amide I Mode of N-Methylacetamide in D sub(2)O Studied through Born-Oppenheimer Molecular Dynamics

The journal of physical chemistry. B, 2014-06, Vol.118 (23), p.6186-6197-6186-6197

2014

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Energetic Self-Folding Mechanism in α‑Helices

The journal of physical chemistry. B, 2019-10, Vol.123 (39), p.8186-8194

2019

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Vibrational Funnels for Energy Transfer in Organic Chromophores

The journal of physical chemistry letters, 2023-05, Vol.14 (20), p.4673-4681

2023

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Understanding the connection between conformational changes of peptides and equilibrium thermal fluctuationsElectronic supplementary information (ESI) available. See DOI: 10.1039/c6cp06776j

2017-02

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Structural and Vibrational Properties of Carboxylates Intercalated into Layered Double Hydroxides: A Joint Computational and Experimental Study

Formation of self-assembled supramolecular polymers by anti-electrostatic anion-anion and halogen bonding interactions

Relaxation pathways of the OD stretch fundamental of HOD in liquid H2O

Theoretical Study of the Temperature Dependence of the Vibrational Relaxation of the H2O Bend Fundamental in Liquid Water and the Subsequent Distortion of the Hydrogen Bond Network

Vibrational Energy Relaxation of the Amide I Mode of N‑Methylacetamide in D2O Studied through Born–Oppenheimer Molecular Dynamics

Hydration Effect on Amide I Infrared Bands in Water: An Interpretation Based on an Interaction Energy Decomposition Scheme

Instantaneous normal modes, resonances, and decay channels in the vibrational relaxation of the amide I mode of N-methylacetamide-D in liquid deuterated water

Quantum Dynamics of Oblique Vibrational States in the Hénon–Heiles System

Hybrid quantum/classical simulation of the vibrational relaxation of the bend fundamental in liquid water

Hybrid Quantum/Classical Simulations of the Vibrational Relaxation of the Amide I Mode of N-Methylacetamide in D2O Solution

Correction to “ Ab Initio Partition Functions and Thermodynamic Quantities for the Molecular Hydrogen Isotopologues”

Quantum Dynamics of Oblique Vibrational States in the Hénon-Heiles System

Selective fluorescence sensing of H2PO4− by the anion induced formation of self-assembled supramolecular polymers

Interlocked Supramolecular Polymers Created by Combination of Halogen- and Hydrogen-Bonding Interactions through Anion-Template Self-Assembly

Description of conformational ensembles of disordered proteins by residue-local probabilities

Selective fluorescence sensing of HPO by the anion induced formation of self-assembled supramolecular polymers

Selective fluorescence sensing of H 2 PO 4 - by the anion induced formation of self-assembled supramolecular polymers

Ab Initio Partition Functions and Thermodynamic Quantities for the Molecular Hydrogen Isotopologues

On the Role of Entropy in the Stabilization of α‑Helices

Quantum description of linearly coupled harmonic oscillator systems using oblique coordinates

Quantum solutions of identical linearly coupled harmonic oscillators using oblique coordinates

Vibrational Energy Relaxation of the Amide I Mode of N-Methylacetamide in D sub(2)O Studied through Born-Oppenheimer Molecular Dynamics

Energetic Self-Folding Mechanism in α‑Helices

Vibrational Funnels for Energy Transfer in Organic Chromophores

Understanding the connection between conformational changes of peptides and equilibrium thermal fluctuationsElectronic supplementary information (ESI) available. See DOI: 10.1039/c6cp06776j

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