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Solid-State Conformational Flexibility at Work: Energetic Landscape of a Single Crystal-to-Single Crystal Transformation in a Cyclic Hexapeptoid

Crystal growth & design, 2021-02, Vol.21 (2), p.897-907

2021

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Can Mesoporous Silica Speed Up Degradation of Benzodiazepines? Hints from Quantum Mechanical Investigations

Materials, 2022-02, Vol.15 (4), p.1357

2022

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Exploration of the Conformational Scenario for α-, β-, and γ-Cyclodextrins in Dry and Wet Conditions, from Monomers to Crystal Structures: A Quantum-Mechanical Study

International journal of molecular sciences, 2023-12, Vol.24 (23), p.16826

2023

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On the Interactions of Melatonin/β-Cyclodextrin Inclusion Complex: A Novel Approach Combining Efficient Semiempirical Extended Tight-Binding (xTB) Results with Ab Initio Methods

Molecules (Basel, Switzerland), 2021-09, Vol.26 (19), p.5881

2021

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Solid-State Hydrogen Storage Systems and the Relevance of a Gender Perspective

Energies (Basel), 2021-10, Vol.14 (19), p.6158

2021

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Water at hydroxyapatite surfaces: the effect of coverage and surface termination as investigated by all-electron B3LYP-D simulations

Theoretical chemistry accounts, 2016-03, Vol.135 (3), Article 54

2016

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Stability of the Dipolar (001) Surface of Hydroxyapatite

Journal of physical chemistry. C, 2012-03, Vol.116 (10), p.6108-6114

2012

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Phase diagrams of the LiBH4-NaBH4-KBH4 system

Physical chemistry chemical physics : PCCP, 2017, Vol.19 (36), p.25071-25079

2017

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Periodic ab initio study of structural and vibrational features of hexagonal hydroxyapatite Ca10(PO4)6(OH)2

Physical chemistry chemical physics : PCCP, 2006, Vol.8 (21), p.2464-2472

2006

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A computational study on the effect of fluorine substitution in LiBH4

Journal of alloys and compounds, 2011-09, Vol.509, p.S679-S683

2011

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Ab Initio Modeling of Protein/Biomaterial Interactions: Glycine Adsorption at Hydroxyapatite Surfaces

Journal of the American Chemical Society, 2008-12, Vol.130 (48), p.16181-16183

2008

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Computational Surface Modelling of Ices and Minerals of Interstellar Interest—Insights and Perspectives

Minerals (Basel), 2021-01, Vol.11 (1), p.26

2021

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Elucidating the fundamental forces in protein crystal formation: the case of crambin

Chemical science (Cambridge), 2016-01, Vol.7 (2), p.1496-1507

2016

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Revealing Hydroxyapatite Nanoparticle Surface Structure by CO Adsorption: A Combined B3LYP and Infrared Study

Journal of physical chemistry. C, 2013-12, Vol.117 (48), p.25526-25534

2013

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Theoretical and Experimental Studies of LiBH4–LiBr Phase Diagram

ACS applied energy materials, 2021-07, Vol.4 (7), p.7327-7337

2021

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A Comparison between the Molecularly Imprinted and Non-Molecularly Imprinted Cyclodextrin-Based Nanosponges for the Transdermal Delivery of Melatonin

Polymers, 2023-03, Vol.15 (6), p.1543

2023

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Vibrational Properties of MBH4 and MBF4 Crystals (M = Li, Na, K): A Combined DFT, Infrared, and Raman Study

Journal of physical chemistry. C, 2011-09, Vol.115 (38), p.18890-18900

2011

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Glycine Adsorption at Nonstoichiometric (010) Hydroxyapatite Surfaces: A B3LYP Study

Journal of physical chemistry. C, 2012-07, Vol.116 (27), p.14561-14567

2012

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Synthesis and Structural Investigation of Zr(BH4)4

Journal of physical chemistry. C, 2012-09, Vol.116 (38), p.20239-20245

2012

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How Does Collagen Adsorb on Hydroxyapatite? Insights From Ab Initio Simulations on a Polyproline Type II Model

Journal of physical chemistry. C, 2019-04, Vol.123 (13), p.7540-7550

2019

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Adsorption of HCN on cosmic silicates: a periodic quantum mechanical study

Physical chemistry chemical physics : PCCP, 2023-10, Vol.25 (39), p.26797-26812

2023

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Does Dispersion Dominate over H‑Bonds in Drug–Surface Interactions? The Case of Silica-Based Materials As Excipients and Drug-Delivery Agents

Journal of chemical theory and computation, 2013-05, Vol.9 (5), p.2404-2415

2013

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Water Interaction with Fe2NiP Schreibersite (110) Surface: a Quantum Mechanical Atomistic Perspective

Journal of physical chemistry. C, 2022-02, Vol.126 (4), p.2243-2252

2022

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Balancing Cost and Accuracy in Quantum Mechanical Simulations on Collagen Protein Models

Journal of chemical theory and computation, 2021-04, Vol.17 (4), p.2566-2574

2021

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Water Interaction with Fe 2 NiP Schreibersite (110) Surface: a Quantum Mechanical Atomistic Perspective

Journal of physical chemistry. C, 2022-02, Vol.126 (4), p.2243-2252

2022

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Solid-State Conformational Flexibility at Work: Energetic Landscape of a Single Crystal-to-Single Crystal Transformation in a Cyclic Hexapeptoid

Can Mesoporous Silica Speed Up Degradation of Benzodiazepines? Hints from Quantum Mechanical Investigations

Exploration of the Conformational Scenario for α-, β-, and γ-Cyclodextrins in Dry and Wet Conditions, from Monomers to Crystal Structures: A Quantum-Mechanical Study

On the Interactions of Melatonin/β-Cyclodextrin Inclusion Complex: A Novel Approach Combining Efficient Semiempirical Extended Tight-Binding (xTB) Results with Ab Initio Methods

Solid-State Hydrogen Storage Systems and the Relevance of a Gender Perspective

Water at hydroxyapatite surfaces: the effect of coverage and surface termination as investigated by all-electron B3LYP-D simulations

Stability of the Dipolar (001) Surface of Hydroxyapatite

Phase diagrams of the LiBH4-NaBH4-KBH4 system

Periodic ab initio study of structural and vibrational features of hexagonal hydroxyapatite Ca10(PO4)6(OH)2

A computational study on the effect of fluorine substitution in LiBH4

Ab Initio Modeling of Protein/Biomaterial Interactions: Glycine Adsorption at Hydroxyapatite Surfaces

Computational Surface Modelling of Ices and Minerals of Interstellar Interest—Insights and Perspectives

Elucidating the fundamental forces in protein crystal formation: the case of crambin

Revealing Hydroxyapatite Nanoparticle Surface Structure by CO Adsorption: A Combined B3LYP and Infrared Study

Theoretical and Experimental Studies of LiBH4–LiBr Phase Diagram

A Comparison between the Molecularly Imprinted and Non-Molecularly Imprinted Cyclodextrin-Based Nanosponges for the Transdermal Delivery of Melatonin

Vibrational Properties of MBH4 and MBF4 Crystals (M = Li, Na, K): A Combined DFT, Infrared, and Raman Study

Glycine Adsorption at Nonstoichiometric (010) Hydroxyapatite Surfaces: A B3LYP Study

Synthesis and Structural Investigation of Zr(BH4)4

How Does Collagen Adsorb on Hydroxyapatite? Insights From Ab Initio Simulations on a Polyproline Type II Model

Adsorption of HCN on cosmic silicates: a periodic quantum mechanical study

Does Dispersion Dominate over H‑Bonds in Drug–Surface Interactions? The Case of Silica-Based Materials As Excipients and Drug-Delivery Agents

Water Interaction with Fe2NiP Schreibersite (110) Surface: a Quantum Mechanical Atomistic Perspective

Balancing Cost and Accuracy in Quantum Mechanical Simulations on Collagen Protein Models

Water Interaction with Fe 2 NiP Schreibersite (110) Surface: a Quantum Mechanical Atomistic Perspective

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