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1
Importance of Accurate Structures for Quantum Chemistry Embedding Methods: Which Strategy Is Better?
Importance of Accurate Structures for Quantum Chemistry Embedding Methods: Which Strategy Is Better?
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Importance of Accurate Structures for Quantum Chemistry Embedding Methods: Which Strategy Is Better?

Kjellgren, Erik Rosendahl ; Haugaard Olsen, Jógvan Magnus ; Kongsted, Jacob

Journal of chemical theory and computation, 2018-08, Vol.14 (8), p.4309-4319 [Periódico revisado por pares]

United States: American Chemical Society

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2
Excited states in large molecular systems through polarizable embedding
Excited states in large molecular systems through polarizable embedding
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Excited states in large molecular systems through polarizable embedding

List, Nanna Holmgaard ; Olsen, Jógvan Magnus Haugaard ; Kongsted, Jacob

Physical chemistry chemical physics : PCCP, 2016-07, Vol.18 (3), p.2234-225 [Periódico revisado por pares]

England

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3
The Quality of the Embedding Potential Is Decisive for Minimal Quantum Region Size in Embedding Calculations: The Case of the Green Fluorescent Protein
The Quality of the Embedding Potential Is Decisive for Minimal Quantum Region Size in Embedding Calculations: The Case of the Green Fluorescent Protein
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The Quality of the Embedding Potential Is Decisive for Minimal Quantum Region Size in Embedding Calculations: The Case of the Green Fluorescent Protein

Nåbo, Lina J ; Olsen, Jógvan Magnus Haugaard ; Martínez, Todd J ; Kongsted, Jacob

Journal of chemical theory and computation, 2017-12, Vol.13 (12), p.6230-6236 [Periódico revisado por pares]

United States: American Chemical Society

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4
Nuclear Magnetic Shielding Constants with the Polarizable Density Embedding Model
Nuclear Magnetic Shielding Constants with the Polarizable Density Embedding Model
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Nuclear Magnetic Shielding Constants with the Polarizable Density Embedding Model

Jørgensen, Frederik Kamper ; Reinholdt, Peter ; Hedegård, Erik Donovan ; Kongsted, Jacob

Journal of chemical theory and computation, 2022-12, Vol.18 (12), p.7384-7393 [Periódico revisado por pares]

United States: American Chemical Society

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5
Modeling Electronic Circular Dichroism within the Polarizable Embedding Approach
Modeling Electronic Circular Dichroism within the Polarizable Embedding Approach
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Modeling Electronic Circular Dichroism within the Polarizable Embedding Approach

Nørby, Morten S ; Olsen, Jógvan Magnus Haugaard ; Steinmann, Casper ; Kongsted, Jacob

Journal of chemical theory and computation, 2017-09, Vol.13 (9), p.4442-4451 [Periódico revisado por pares]

United States: American Chemical Society

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6
Density-Dependent Formulation of Dispersion–Repulsion Interactions in Hybrid Multiscale Quantum/Molecular Mechanics (QM/MM) Models
Density-Dependent Formulation of Dispersion–Repulsion Interactions in Hybrid Multiscale Quantum/Molecular Mechanics (QM/MM) Models
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Density-Dependent Formulation of Dispersion–Repulsion Interactions in Hybrid Multiscale Quantum/Molecular Mechanics (QM/MM) Models

Curutchet, Carles ; Cupellini, Lorenzo ; Kongsted, Jacob ; Corni, Stefano ; Frediani, Luca ; Steindal, Arnfinn Hykkerud ; Guido, Ciro A ; Scalmani, Giovanni ; Mennucci, Benedetta

Journal of chemical theory and computation, 2018-03, Vol.14 (3), p.1671-1681 [Periódico revisado por pares]

United States: American Chemical Society

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7
Averaged Solvent Embedding Potential Parameters for Multiscale Modeling of Molecular Properties
Averaged Solvent Embedding Potential Parameters for Multiscale Modeling of Molecular Properties
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Averaged Solvent Embedding Potential Parameters for Multiscale Modeling of Molecular Properties

Beerepoot, Maarten T. P ; Steindal, Arnfinn Hykkerud ; List, Nanna Holmgaard ; Kongsted, Jacob ; Olsen, Jógvan Magnus Haugaard

Journal of chemical theory and computation, 2016-04, Vol.12 (4), p.1684-1695 [Periódico revisado por pares]

United States: American Chemical Society

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8
Rational design of novel fluorescent analogues of cholesterol: a "step-by-step" computational study
Rational design of novel fluorescent analogues of cholesterol: a "step-by-step" computational study
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Rational design of novel fluorescent analogues of cholesterol: a "step-by-step" computational study

Bonvicini, Andrea ; Reinholdt, Peter ; Tognetti, Vincent ; Joubert, Laurent ; Wüstner, Daniel ; Kongsted, Jacob

Physical chemistry chemical physics : PCCP, 2019-07, Vol.21 (28), p.15487-1553 [Periódico revisado por pares]

England: Royal Society of Chemistry

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9
Relaxation Dynamics of the Triazene Compound Berenil in DNA-Minor-Groove Confinement after Photoexcitation
Relaxation Dynamics of the Triazene Compound Berenil in DNA-Minor-Groove Confinement after Photoexcitation
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Relaxation Dynamics of the Triazene Compound Berenil in DNA-Minor-Groove Confinement after Photoexcitation

Marefat Khah, Alireza ; Reinholdt, Peter ; Nuernberger, Patrick ; Kongsted, Jacob ; Hättig, Christof

Journal of chemical theory and computation, 2020-08, Vol.16 (8), p.5203-5211 [Periódico revisado por pares]

United States: American Chemical Society

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10
Revealing Spectral Features in Two-Photon Absorption Spectrum of Hoechst 33342: A Combined Experimental and Quantum-Chemical Study
Revealing Spectral Features in Two-Photon Absorption Spectrum of Hoechst 33342: A Combined Experimental and Quantum-Chemical Study
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Revealing Spectral Features in Two-Photon Absorption Spectrum of Hoechst 33342: A Combined Experimental and Quantum-Chemical Study

Olesiak-Banska, Joanna ; Matczyszyn, Katarzyna ; Zaleśny, Robert ; Murugan, N. Arul ; Kongsted, Jacob ; Ågren, Hans ; Bartkowiak, Wojciech ; Samoc, Marek

The journal of physical chemistry. B, 2013-10, Vol.117 (40), p.12013-12019 [Periódico revisado por pares]

Washington, DC: American Chemical Society

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