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Model protein excited states: MRCI calculations with large active spaces vs CC2 method

The Journal of chemical physics, 2021-06, Vol.154 (21), p.214105-214105

2021

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Tinker-HP: Accelerating Molecular Dynamics Simulations of Large Complex Systems with Advanced Point Dipole Polarizable Force Fields Using GPUs and Multi-GPU Systems

Journal of chemical theory and computation, 2021-04, Vol.17 (4), p.2034-2053

2021

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Photophysical Properties of Ruthenium(II) Polypyridyl DNA Intercalators: Effects of the Molecular Surroundings Investigated by Theory

Chemistry : a European journal, 2014-09, Vol.20 (40), p.12901-12909

2014

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Improved Treatment of Surrounding Effects: UV/vis Absorption Properties of a Solvated Ru(II) Complex

Journal of chemical theory and computation, 2012-05, Vol.8 (5), p.1536-1541

2012

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Identification of ion pairs in solution by IR spectroscopy: crucial contributions of gas phase data and simulations

Physical chemistry chemical physics : PCCP, 2019, Vol.21 (24), p.12798-1285

2019

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Theoretical evidence of photo-induced charge transfer from DNA to intercalated ruthenium (II) organometallic complexes

Chemical physics letters, 2013-07, Vol.578, p.133-137

2013

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A QM/MM study on the spinach plastocyanin: Redox properties and absorption spectra

Computational and theoretical chemistry, 2012-06, Vol.990, p.119-125

2012

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Spectral properties of polypyridyl ruthenium complexes intercalated in DNA: theoretical insights into the surrounding effects of [Ru(dppz)(bpy)2]2

Physical chemistry chemical physics : PCCP, 2012-01, Vol.14 (36), p.12496-12504

2012

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Excited States Computation of Models of Phenylalanine Protein Chains: TD-DFT and Composite CC2/TD-DFT Protocols

International journal of molecular sciences, 2022-01, Vol.23 (2), p.621

2022

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Ion Pair Supramolecular Structure Identified by ATR‐FTIR Spectroscopy and Simulations in Explicit Solvent

Chemphyschem, 2021-12, Vol.22 (23), p.2442-2455

2021

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A QM/MM Study of the Absorption Spectrum of Harmane in Water Solution and Interacting with DNA: The Crucial Role of Dynamic Effects

The journal of physical chemistry. B, 2013-05, Vol.117 (17), p.4973-4980

2013

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Effects of mutations on the absorption spectra of copper proteins: a QM/MM study

Theoretical chemistry accounts, 2012-05, Vol.131 (5), Article 1221

2012

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UV–vis absorption spectrum of a novel Ru(II) complex intercalated in DNA: [Ru(2,2′-bipy)(dppz)(2,2′-ArPy)]

Journal of molecular modeling, 2014-03, Vol.20 (3), p.2082-2082, Article 2082

2014

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Insight on the interaction of polychlorobiphenyl with nucleic acid–base

Journal of molecular modeling, 2013-02, Vol.19 (2), p.581-588

2013

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Singular Interface Dynamics of the SARS-CoV‑2 Delta Variant Explained with Contact Perturbation Analysis

Journal of chemical information and modeling, 2022-06, Vol.62 (12), p.3107-3122

2022

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Identification of ion pairs in solution by IR spectroscopy: crucial contributions of gas phase data and simulations

Physical chemistry chemical physics : PCCP, 2019-06, Vol.21 (24), p.12798-12805

2019

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Spectral properties of polypyridyl ruthenium complexes intercalated in DNA: theoretical insights into the surrounding effects of [Ru(dppz)(bpy)2]2+Electronic supplementary information (ESI) available. See DOI: 10.1039/c2cp40935f

2012-08

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Spectral properties of polypyridyl ruthenium complexes intercalated in DNA: theoretical insights into the surrounding effects of [Ru(dppz)(bpy) sub(2)] super(2+)

Physical chemistry chemical physics : PCCP, 2012-08, Vol.14 (36), p.12496-12504

2012

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Toward the understanding of the environmental effects on core ionizations

Journal of computational chemistry, 2014-06, Vol.35 (15), p.1131-1139

2014

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Wild Wheat Rhizosphere-Associated Plant Growth-Promoting Bacteria Exudates: Effect on Root Development in Modern Wheat and Composition

International journal of molecular sciences, 2022-12, Vol.23 (23), p.15248

2022

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Model protein excited states: MRCI calculations with large active spaces vs CC2 method

Tinker-HP: Accelerating Molecular Dynamics Simulations of Large Complex Systems with Advanced Point Dipole Polarizable Force Fields Using GPUs and Multi-GPU Systems

Photophysical Properties of Ruthenium(II) Polypyridyl DNA Intercalators: Effects of the Molecular Surroundings Investigated by Theory

Improved Treatment of Surrounding Effects: UV/vis Absorption Properties of a Solvated Ru(II) Complex

Identification of ion pairs in solution by IR spectroscopy: crucial contributions of gas phase data and simulations

Theoretical evidence of photo-induced charge transfer from DNA to intercalated ruthenium (II) organometallic complexes

A QM/MM study on the spinach plastocyanin: Redox properties and absorption spectra

Spectral properties of polypyridyl ruthenium complexes intercalated in DNA: theoretical insights into the surrounding effects of [Ru(dppz)(bpy)2]2

Excited States Computation of Models of Phenylalanine Protein Chains: TD-DFT and Composite CC2/TD-DFT Protocols

Ion Pair Supramolecular Structure Identified by ATR‐FTIR Spectroscopy and Simulations in Explicit Solvent

A QM/MM Study of the Absorption Spectrum of Harmane in Water Solution and Interacting with DNA: The Crucial Role of Dynamic Effects

Effects of mutations on the absorption spectra of copper proteins: a QM/MM study

UV–vis absorption spectrum of a novel Ru(II) complex intercalated in DNA: [Ru(2,2′-bipy)(dppz)(2,2′-ArPy)]

Insight on the interaction of polychlorobiphenyl with nucleic acid–base

Singular Interface Dynamics of the SARS-CoV‑2 Delta Variant Explained with Contact Perturbation Analysis

Identification of ion pairs in solution by IR spectroscopy: crucial contributions of gas phase data and simulations

Spectral properties of polypyridyl ruthenium complexes intercalated in DNA: theoretical insights into the surrounding effects of [Ru(dppz)(bpy)2]2+Electronic supplementary information (ESI) available. See DOI: 10.1039/c2cp40935f

Spectral properties of polypyridyl ruthenium complexes intercalated in DNA: theoretical insights into the surrounding effects of [Ru(dppz)(bpy) sub(2)] super(2+)

Toward the understanding of the environmental effects on core ionizations

Wild Wheat Rhizosphere-Associated Plant Growth-Promoting Bacteria Exudates: Effect on Root Development in Modern Wheat and Composition

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