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Electronic transitions for a fully polarizable QM/MM approach based on fluctuating charges and fluctuating dipoles: Linear and corrected linear response regimes

The Journal of chemical physics, 2019-11, Vol.151 (17), p.174104-174104

2019

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Assessing the quality of QM/MM approaches to describe vacuo-to-water solvatochromic shifts

The Journal of chemical physics, 2022-12, Vol.157 (21), p.214101-214101

2022

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Effective yet reliable computation of hyperfine coupling constants in solution by a QM/MM approach: Interplay between electrostatics and non-electrostatic effects

The Journal of chemical physics, 2019-03, Vol.150 (12), p.124102-124102

2019

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A classical picture of subnanometer junctions: an atomistic Drude approach to nanoplasmonics

Nanoscale, 2019-03, Vol.11 (13), p.6004-6015

2019

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Effective computational route towards vibrational optical activity spectra of chiral molecules in aqueous solution

Physical chemistry chemical physics : PCCP, 2018, Vol.20 (14), p.9181-9197

2018

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Simulating Absorption Spectra of Flavonoids in Aqueous Solution: A Polarizable QM/MM Study

Molecules (Basel, Switzerland), 2020-12, Vol.25 (24), p.5853

2020

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A polarizable three-layer frozen density embedding/molecular mechanics approach

The Journal of chemical physics, 2021-04, Vol.154 (16), p.164107-164107

2021

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Strong Coupling in Chiral Cavities: Nonperturbative Framework for Enantiomer Discrimination

Physical review. X, 2023-07, Vol.13 (3), p.031002, Article 031002

2023

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Ring Vibrations to Sense Anionic Ibuprofen in Aqueous Solution as Revealed by Resonance Raman

Molecules (Basel, Switzerland), 2022-01, Vol.27 (2), p.442

2022

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eT 1.0: An open source electronic structure program with emphasis on coupled cluster and multilevel methods

The Journal of chemical physics, 2020-05, Vol.152 (18), p.184103-184103

2020

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In situ stable crack growth at the micron scale

Nature communications, 2017-07, Vol.8 (1), p.108-9, Article 108

2017

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Plasmonic Resonances of Metal Nanoparticles: Atomistic vs. Continuum Approaches

Frontiers in chemistry, 2020-05, Vol.8, p.340

2020

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Continuum vs. atomistic approaches to computational spectroscopy of solvated systems

Chemical communications (Cambridge, England), 2023-05, Vol.59 (38), p.5644-5660

2023

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Continuum atomistic approaches to computational spectroscopy of solvated systems

Chemical communications (Cambridge, England), 2023-05, Vol.59 (38), p.5644-566

2023

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Energy-Based Molecular Orbital Localization in a Specific Spatial Region

Journal of chemical theory and computation, 2021-01, Vol.17 (1), p.139-150

2021

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Fragment Localized Molecular Orbitals

Journal of chemical theory and computation, 2022-08, Vol.18 (8), p.4806-4813

2022

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Molecular spectroscopy of aqueous solutions: a theoretical perspective

Chemical Society reviews, 2020-08, Vol.49 (16), p.5664-5677

2020

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Theory and algorithms for chiroptical properties and spectroscopies of aqueous systems

Physical chemistry chemical physics : PCCP, 2020-10, Vol.22 (4), p.22864-22879

2020

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A General Route to Include Pauli Repulsion and Quantum Dispersion Effects in QM/MM Approaches

Journal of chemical theory and computation, 2017-10, Vol.13 (10), p.4854-4870

2017

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Quantum Confinement Effects on Solvatochromic Shifts of Molecular Solutes

The journal of physical chemistry letters, 2019-10, Vol.10 (19), p.5823-5829

2019

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Time-Dependent Multilevel Density Functional Theory

Journal of chemical theory and computation, 2024-05, Vol.20 (9), p.3601-3612

2024

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Polarizable QM/MM Approach with Fluctuating Charges and Fluctuating Dipoles: The QM/FQFμ Model

Journal of chemical theory and computation, 2019-04, Vol.15 (4), p.2233-2245

2019

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Interplay between conformational and solvent effects in UV-visible absorption spectra: curcumin tautomers as a case study

Physical chemistry chemical physics : PCCP, 2019-07, Vol.21 (28), p.1554-15514

2019

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Calculation of IR Spectra with a Fully Polarizable QM/MM Approach Based on Fluctuating Charges and Fluctuating Dipoles

Journal of chemical theory and computation, 2019-10, Vol.15 (10), p.5495-5507

2019

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Quantum Mechanics/Fluctuating Charge Protocol to Compute Solvatochromic Shifts

Journal of chemical theory and computation, 2021-11, Vol.17 (11), p.7146-7156

2021

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Electronic transitions for a fully polarizable QM/MM approach based on fluctuating charges and fluctuating dipoles: Linear and corrected linear response regimes

Assessing the quality of QM/MM approaches to describe vacuo-to-water solvatochromic shifts

Effective yet reliable computation of hyperfine coupling constants in solution by a QM/MM approach: Interplay between electrostatics and non-electrostatic effects

A classical picture of subnanometer junctions: an atomistic Drude approach to nanoplasmonics

Effective computational route towards vibrational optical activity spectra of chiral molecules in aqueous solution

Simulating Absorption Spectra of Flavonoids in Aqueous Solution: A Polarizable QM/MM Study

A polarizable three-layer frozen density embedding/molecular mechanics approach

Strong Coupling in Chiral Cavities: Nonperturbative Framework for Enantiomer Discrimination

Ring Vibrations to Sense Anionic Ibuprofen in Aqueous Solution as Revealed by Resonance Raman

eT 1.0: An open source electronic structure program with emphasis on coupled cluster and multilevel methods

In situ stable crack growth at the micron scale

Plasmonic Resonances of Metal Nanoparticles: Atomistic vs. Continuum Approaches

Continuum vs. atomistic approaches to computational spectroscopy of solvated systems

Continuum atomistic approaches to computational spectroscopy of solvated systems

Energy-Based Molecular Orbital Localization in a Specific Spatial Region

Fragment Localized Molecular Orbitals

Molecular spectroscopy of aqueous solutions: a theoretical perspective

Theory and algorithms for chiroptical properties and spectroscopies of aqueous systems

A General Route to Include Pauli Repulsion and Quantum Dispersion Effects in QM/MM Approaches

Quantum Confinement Effects on Solvatochromic Shifts of Molecular Solutes

Time-Dependent Multilevel Density Functional Theory

Polarizable QM/MM Approach with Fluctuating Charges and Fluctuating Dipoles: The QM/FQFμ Model

Interplay between conformational and solvent effects in UV-visible absorption spectra: curcumin tautomers as a case study

Calculation of IR Spectra with a Fully Polarizable QM/MM Approach Based on Fluctuating Charges and Fluctuating Dipoles

Quantum Mechanics/Fluctuating Charge Protocol to Compute Solvatochromic Shifts

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