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Liquid structure of a choline chloride-water natural deep eutectic solvent: A molecular dynamics characterization

Journal of molecular liquids, 2021-06, Vol.331, p.115750, Article 115750

2021

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Compaction of Powders due to Vibrations and Shocks

Particle & particle systems characterization, 2004-11, Vol.21 (4), p.261-267

2004

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Predicting the Thermodynamic Stability of Solids Combining Density Functional Theory and Machine Learning

Chemistry of materials, 2017-06, Vol.29 (12), p.5090-5103

2017

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Large-Scale Benchmark of Exchange–Correlation Functionals for the Determination of Electronic Band Gaps of Solids

Journal of chemical theory and computation, 2019-09, Vol.15 (9), p.5069-5079

2019

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Efficient Atomistic Simulation of Pathways and Calculation of Rate Constants for a Protein–Peptide Binding Process: Application to the MDM2 Protein and an Intrinsically Disordered p53 Peptide

The journal of physical chemistry letters, 2016-09, Vol.7 (17), p.3440-3445

2016

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Real-space grids and the Octopus code as tools for the development of new simulation approaches for electronic systems

Physical chemistry chemical physics : PCCP, 2015-01, Vol.17 (47), p.31371-31396

2015

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First-Principles Identification of Single Photon Emitters Based on Carbon Clusters in Hexagonal Boron Nitride

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2021-02, Vol.125 (6), p.1325-1335

2021

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An Introduction to 3D Bioprinting: Possibilities, Challenges and Future Aspects

Materials, 2018-11, Vol.11 (11), p.2199

2018

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Molybdenum Trioxide Nanoparticles with Intrinsic Sulfite Oxidase Activity

ACS nano, 2014-05, Vol.8 (5), p.5182-5189

2014

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Propagators for the Time-Dependent Kohn–Sham Equations: Multistep, Runge–Kutta, Exponential Runge–Kutta, and Commutator Free Magnus Methods

Journal of chemical theory and computation, 2018-06, Vol.14 (6), p.3040-3052

2018

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Prediction of Stable Nitride Perovskites

Chemistry of materials, 2015-09, Vol.27 (17), p.5957-5963

2015

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Zero-Field Spin Waves in YIG Nanowaveguides

Nano letters, 2023-09, Vol.23 (18), p.8719-8724

2023

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Local Modified Becke-Johnson Exchange-Correlation Potential for Interfaces, Surfaces, and Two-Dimensional Materials

Journal of chemical theory and computation, 2020-04, Vol.16 (4), p.2654-2660

2020

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Prediction and Characterization of Graphitic Structures at Diamond Grain Boundaries

Journal of physical chemistry. C, 2022-09, Vol.126 (35), p.15019-15029

2022

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Thermodynamics and Conformations of Single Polyalanine, Polyserine, and Polyglutamine Chains within the PRIME20 Model

The journal of physical chemistry. B, 2022-09, Vol.126 (38), p.7286-7297

2022

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Drug-Induced Morphology Switch in Drug Delivery Systems Based on Poly(2-oxazoline)s

ACS nano, 2014-03, Vol.8 (3), p.2686-2696

2014

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Towards a formal definition of static and dynamic electronic correlations

Physical chemistry chemical physics : PCCP, 2017-05, Vol.19 (2), p.12655-12664

2017

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Theoretical and Experimental Study of Photoacoustic Excitation of Silica-Coated Gold Nanospheres in Water

Journal of physical chemistry. C, 2020-01, Vol.124 (1), p.1088-1098

2020

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A Global-Optimization Study of the Phase Diagram of Free-Standing Hydrogenated Two-Dimensional Silicon

Journal of physical chemistry. C, 2021-03, Vol.125 (11), p.6298-6305

2021

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Monitoring the Phase Formation of Coevaporated Lead Halide Perovskite Thin Films by in Situ X‑ray Diffraction

The journal of physical chemistry letters, 2014-10, Vol.5 (19), p.3308-3312

2014

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Computational acceleration of prospective dopant discovery in cuprous iodide

Physical chemistry chemical physics : PCCP, 2019, Vol.21 (35), p.18839-18849

2019

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A high-throughput study of oxynitride, oxyfluoride and nitrofluoride perovskites

Journal of materials chemistry. A, Materials for energy and sustainability, 2021-04, Vol.9 (13), p.851-8513

2021

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Straight versus Spongy: Effect of Tortuosity on Polymer Imbibition into Nanoporous Matrices Assessed by Segmentation-Free Analysis of 3D Sample Reconstructions

Journal of physical chemistry. C, 2022-08, Vol.126 (30), p.12765-12779

2022

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The important role of non-covalent interactions for the vibrational circular dichroism of lactic acid in aqueous solution

Physical chemistry chemical physics : PCCP, 2021-08, Vol.23 (32), p.17232-17241

2021

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Identification of Novel Cu, Ag, and Au Ternary Oxides from Global Structural Prediction

Chemistry of materials, 2015-07, Vol.27 (13), p.4562-4573

2015

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Liquid structure of a choline chloride-water natural deep eutectic solvent: A molecular dynamics characterization

Compaction of Powders due to Vibrations and Shocks

Predicting the Thermodynamic Stability of Solids Combining Density Functional Theory and Machine Learning

Large-Scale Benchmark of Exchange–Correlation Functionals for the Determination of Electronic Band Gaps of Solids

Efficient Atomistic Simulation of Pathways and Calculation of Rate Constants for a Protein–Peptide Binding Process: Application to the MDM2 Protein and an Intrinsically Disordered p53 Peptide

Real-space grids and the Octopus code as tools for the development of new simulation approaches for electronic systems

First-Principles Identification of Single Photon Emitters Based on Carbon Clusters in Hexagonal Boron Nitride

An Introduction to 3D Bioprinting: Possibilities, Challenges and Future Aspects

Molybdenum Trioxide Nanoparticles with Intrinsic Sulfite Oxidase Activity

Propagators for the Time-Dependent Kohn–Sham Equations: Multistep, Runge–Kutta, Exponential Runge–Kutta, and Commutator Free Magnus Methods

Prediction of Stable Nitride Perovskites

Zero-Field Spin Waves in YIG Nanowaveguides

Local Modified Becke-Johnson Exchange-Correlation Potential for Interfaces, Surfaces, and Two-Dimensional Materials

Prediction and Characterization of Graphitic Structures at Diamond Grain Boundaries

Thermodynamics and Conformations of Single Polyalanine, Polyserine, and Polyglutamine Chains within the PRIME20 Model

Drug-Induced Morphology Switch in Drug Delivery Systems Based on Poly(2-oxazoline)s

Towards a formal definition of static and dynamic electronic correlations

Theoretical and Experimental Study of Photoacoustic Excitation of Silica-Coated Gold Nanospheres in Water

A Global-Optimization Study of the Phase Diagram of Free-Standing Hydrogenated Two-Dimensional Silicon

Monitoring the Phase Formation of Coevaporated Lead Halide Perovskite Thin Films by in Situ X‑ray Diffraction

Computational acceleration of prospective dopant discovery in cuprous iodide

A high-throughput study of oxynitride, oxyfluoride and nitrofluoride perovskites

Straight versus Spongy: Effect of Tortuosity on Polymer Imbibition into Nanoporous Matrices Assessed by Segmentation-Free Analysis of 3D Sample Reconstructions

The important role of non-covalent interactions for the vibrational circular dichroism of lactic acid in aqueous solution

Identification of Novel Cu, Ag, and Au Ternary Oxides from Global Structural Prediction

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