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Compact quantum dot surface modification to enable emergent behaviors in quantum dot-DNA composites

The Journal of chemical physics, 2019-10, Vol.151 (14), p.144706-144706

2019

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The effect of the Perdew-Zunger self-interaction correction to density functionals on the energetics of small molecules

The Journal of chemical physics, 2012-09, Vol.137 (12), p.124102-124102

Jonsson, Hannes

2012

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Assessment of approximate computational methods for conical intersections and branching plane vectors in organic molecules

The Journal of chemical physics, 2014-09, Vol.141 (12), p.124122-124122

2014

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Mechanism of charge transfer and its impacts on Fermi-level pinning for gas molecules adsorbed on monolayer WS2

The Journal of chemical physics, 2015-06, Vol.142 (21), p.214704-214704

2015

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Structure and dynamics of POPC bilayers in water solutions of room temperature ionic liquids

The Journal of chemical physics, 2015-03, Vol.142 (12), p.124706-124706

2015

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Structure and transport of aqueous electrolytes: from simple halides to radionuclide ions

The Journal of chemical physics, 2014-09, Vol.141 (12), p.124508-124508

2014

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Levels of symmetry adapted perturbation theory (SAPT). I. Efficiency and performance for interaction energies

The Journal of chemical physics, 2014-03, Vol.140 (9), p.094106-094106

2014

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Ion aggregation in high salt solutions: ion network versus ion cluster

The Journal of chemical physics, 2014-09, Vol.141 (12), p.124510-124510

2014

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Communication: Contrasting effects of glycerol and DMSO on lipid membrane surface hydration dynamics and forces

The Journal of chemical physics, 2016-07, Vol.145 (4), p.041101-041101

2016

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A scaled-ionic-charge simulation model that reproduces enhanced and suppressed water diffusion in aqueous salt solutions

The Journal of chemical physics, 2014-09, Vol.141 (10), p.104507-104507

2014

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Adsorption of biomedical coating molecules, amino acids, and short peptides on magnetite (110)

The Journal of chemical physics, 2015-07, Vol.143 (4), p.044705-044705

2015

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Overhauser effects in insulating solids

The Journal of chemical physics, 2014-08, Vol.141 (6), p.064202-064202

2014

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Dissociation and multiple ionization energies for five polycyclic aromatic hydrocarbon molecules

The Journal of chemical physics, 2011-01, Vol.134 (4), p.044301-044301-7

2011

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Force fields for divalent cations based on single-ion and ion-pair properties

The Journal of chemical physics, 2013-01, Vol.138 (2), p.024505-024505

2013

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TES buffer-induced phase separation of aqueous solutions of several water-miscible organic solvents at 298.15 K: phase diagrams and molecular dynamic simulations

The Journal of chemical physics, 2013-06, Vol.138 (24), p.244501-244501

2013

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Predicting the excess solubility of acetanilide, acetaminophen, phenacetin, benzocaine, and caffeine in binary water/ethanol mixtures via molecular simulation

The Journal of chemical physics, 2015-01, Vol.142 (4), p.044508-044508

2015

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The JG β-relaxation in water and impact on the dynamics of aqueous mixtures and hydrated biomolecules

The Journal of chemical physics, 2019-07, Vol.151 (3), p.034504-034504

2019

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Ionic force field optimization based on single-ion and ion-pair solvation properties: Going beyond standard mixing rules

The Journal of chemical physics, 2012-03, Vol.136 (12), p.124103-124103-11

2012

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Coupled-cluster techniques for computational chemistry: The CFOUR program package

The Journal of chemical physics, 2020-06, Vol.152 (21), p.214108-214108

2020

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Structure-thermodynamics relation of electrolyte solutions

The Journal of chemical physics, 2009-04, Vol.130 (13), p.134507-134507-12

2009

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Temperature-dependent solubilities and mean ionic activity coefficients of alkali halides in water from molecular dynamics simulations

The Journal of chemical physics, 2015-07, Vol.143 (4), p.044505-044505

2015

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Effects of salt or cosolvent addition on solubility of a hydrophobic solute in water: Relevance to those on thermal stability of a protein

The Journal of chemical physics, 2017-02, Vol.146 (5), p.055102-055102

2017

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Combining the GW formalism with the polarizable continuum model: A state-specific non-equilibrium approach

The Journal of chemical physics, 2016-04, Vol.144 (16), p.164106-164106

2016

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Grid inhomogeneous solvation theory: hydration structure and thermodynamics of the miniature receptor cucurbit[7]uril

The Journal of chemical physics, 2012-07, Vol.137 (4), p.044101-044101

2012

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The DIRAC code for relativistic molecular calculations

The Journal of chemical physics, 2020-05, Vol.152 (20), p.204104-204104

2020

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Compact quantum dot surface modification to enable emergent behaviors in quantum dot-DNA composites

The effect of the Perdew-Zunger self-interaction correction to density functionals on the energetics of small molecules

Assessment of approximate computational methods for conical intersections and branching plane vectors in organic molecules

Mechanism of charge transfer and its impacts on Fermi-level pinning for gas molecules adsorbed on monolayer WS2

Structure and dynamics of POPC bilayers in water solutions of room temperature ionic liquids

Structure and transport of aqueous electrolytes: from simple halides to radionuclide ions

Levels of symmetry adapted perturbation theory (SAPT). I. Efficiency and performance for interaction energies

Ion aggregation in high salt solutions: ion network versus ion cluster

Communication: Contrasting effects of glycerol and DMSO on lipid membrane surface hydration dynamics and forces

A scaled-ionic-charge simulation model that reproduces enhanced and suppressed water diffusion in aqueous salt solutions

Adsorption of biomedical coating molecules, amino acids, and short peptides on magnetite (110)

Overhauser effects in insulating solids

Dissociation and multiple ionization energies for five polycyclic aromatic hydrocarbon molecules

Force fields for divalent cations based on single-ion and ion-pair properties

TES buffer-induced phase separation of aqueous solutions of several water-miscible organic solvents at 298.15 K: phase diagrams and molecular dynamic simulations

Predicting the excess solubility of acetanilide, acetaminophen, phenacetin, benzocaine, and caffeine in binary water/ethanol mixtures via molecular simulation

The JG β-relaxation in water and impact on the dynamics of aqueous mixtures and hydrated biomolecules

Ionic force field optimization based on single-ion and ion-pair solvation properties: Going beyond standard mixing rules

Coupled-cluster techniques for computational chemistry: The CFOUR program package

Structure-thermodynamics relation of electrolyte solutions

Temperature-dependent solubilities and mean ionic activity coefficients of alkali halides in water from molecular dynamics simulations

Effects of salt or cosolvent addition on solubility of a hydrophobic solute in water: Relevance to those on thermal stability of a protein

Combining the GW formalism with the polarizable continuum model: A state-specific non-equilibrium approach

Grid inhomogeneous solvation theory: hydration structure and thermodynamics of the miniature receptor cucurbit[7]uril

The DIRAC code for relativistic molecular calculations

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