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Molecular Dynamics Simulations of PAMAM and PPI Dendrimers Using the GROMOS-Compatible 2016H66 Force Field

Journal of chemical information and modeling, 2019-04, Vol.59 (4), p.1444-1457

2019

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pyPolyBuilder: Automated Preparation of Molecular Topologies and Initial Configurations for Molecular Dynamics Simulations of Arbitrary Supramolecules

Journal of chemical information and modeling, 2021-04, Vol.61 (4), p.1539-1544

2021

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Peaks of in situ N2O emissions are influenced by N2O‐producing and reducing microbial communities across arable soils

Global change biology, 2018-01, Vol.24 (1), p.360-370

2018

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Substrate availability and not thermal acclimation controls microbial temperature sensitivity response to long‐term warming

Global change biology, 2023-03, Vol.29 (6), p.1574-1590

2023

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Microbial diversity drives carbon use efficiency in a model soil

Nature communications, 2020-07, Vol.11 (1), p.3684-10, Article 3684

2020

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Tree species diversity increases soil microbial carbon use efficiency in a subtropical forest

Global change biology, 2023-12, Vol.29 (24), p.7131-7144

2023

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Predicting the Miscibility and Rigidity of Poly(lactic-co-glycolic acid)/Polyethylene Glycol Blends via Molecular Dynamics Simulations

Macromolecules, 2020-05, Vol.53 (10), p.3643-3654

2020

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Potential of integrated field spectroscopy and spatial analysis for enhanced assessment of soil contamination: A prospective review

Geoderma, 2015-03, Vol.241-242, p.180-209

2015

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A GROMOS-Compatible Force Field for Small Organic Molecules in the Condensed Phase: The 2016H66 Parameter Set

Journal of chemical theory and computation, 2016-08, Vol.12 (8), p.3825-3850

2016

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Measuring impulsivity in Parkinson’s disease: a correlational and structural neuroimaging study using different tests

European journal of neurology, 2020-08, Vol.27 (8), p.1478-1486

2020

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Evaluating Classical Force Fields against Experimental Cross-Solvation Free Energies

Journal of chemical theory and computation, 2020-12, Vol.16 (12), p.7556-7580

2020

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Drug-Loading Capacity of PAMAM Dendrimers Encapsulating Quercetin Molecules: A Molecular Dynamics Study with the 2016H66 Force Field

Journal of chemical information and modeling, 2021-02, Vol.61 (2), p.987-1000

2021

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A reflection on the use of Antidepressants to manage agitation in dementia

European psychiatry, 2022-06, Vol.65 (S1), p.S656-S656

2022

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Systematic Optimization of a Fragment-Based Force Field against Experimental Pure-Liquid Properties Considering Large Compound Families: Application to Saturated Haloalkanes

Journal of chemical theory and computation, 2020-12, Vol.16 (12), p.7525-7555

2020

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Capgras and Fregoli syndromes revisited through six different psychiatric clinical cases

European psychiatry, 2023-03, Vol.66 (S1), p.S447-S448

2023

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New Interaction Parameters for Oxygen Compounds in the GROMOS Force Field: Improved Pure-Liquid and Solvation Properties for Alcohols, Ethers, Aldehydes, Ketones, Carboxylic Acids, and Esters

Journal of chemical theory and computation, 2011-04, Vol.7 (4), p.1016-1031

2011

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Effectiveness of face masks in blocking the transmission of SARS-CoV-2: A preliminary evaluation of masks used by SARS-CoV-2-infected individuals

PloS one, 2022-02, Vol.17 (2), p.e0264389-e0264389

2022

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Self-perceived functional impairment or disability in Delusional Disorder – Case Reports

European psychiatry, 2022-06, Vol.65 (S1), p.S766-S766

2022

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Sexuality among elderly patients with dementia: Are we aware of their needs?

European psychiatry, 2022-06, Vol.65 (S1), p.S806-S807

2022

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Carbon Use Efficiency and Its Temperature Sensitivity Covary in Soil Bacteria

mBio, 2020-01, Vol.11 (1)

2020

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gmak: A Parameter-Space Mapping Strategy for Force-Field Calibration

Journal of chemical theory and computation, 2023-01, Vol.19 (2), p.605-618

2023

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GROMOS++ Software for the Analysis of Biomolecular Simulation Trajectories

Journal of chemical theory and computation, 2011-10, Vol.7 (10), p.3379-3390

2011

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Scaling mangrove aboveground biomass from site‐level to continental‐scale

Global ecology and biogeography, 2016-03, Vol.25 (3), p.286-298

2016

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Influence of the Treatment of Nonbonded Interactions on the Thermodynamic and Transport Properties of Pure Liquids Calculated Using the 2016H66 Force Field

Journal of chemical theory and computation, 2019-03, Vol.15 (3), p.1806-1826

2019

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The diversity of the N2O reducers matters for the N2O:N2 denitrification end-product ratio across an annual and a perennial cropping system

Frontiers in microbiology, 2015-09, Vol.6, p.971

2015

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