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Histidine protonation controls structural heterogeneity in the cyanobacteriochrome AnPixJg2

Physical chemistry chemical physics : PCCP, 2021-03, Vol.23 (12), p.7359-7367

2021

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Dynamics and mechanism of a light-driven chloride pump

Science (American Association for the Advancement of Science), 2022-02, Vol.375 (6583), p.845-851

2022

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Elusive Double-Eight-Ring Zeolitic Secondary Building Unit

Journal of the American Chemical Society, 2017-01, Vol.139 (1), p.59-62

2017

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Electrostatics and Dispersion in X–H···Y (X = C, N, O; Y = N, O) Hydrogen Bonds and Their Role in X–H Vibrational Frequency Shifts

ACS omega, 2018-12, Vol.3 (12), p.18518-18527

2018

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Electrostatics determine vibrational frequency shifts in hydrogen bonded complexes

Physical chemistry chemical physics : PCCP, 2014-01, Vol.16 (46), p.25247-25250

2014

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Π‑Stacking in Heterodimers of Propargylbenzene with (Fluoro)phenylacetylenes

ACS omega, 2021-07, Vol.6 (27), p.17720-17725

2021

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A comprehensive benchmark of the XMS-CASPT2 method for the photochemistry of a retinal chromophore model

Molecular physics, 2018-10, Vol.116 (19-20), p.2571-2582

2018

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Dipole Moment Propels π‑Stacking of Heterodimers of Fluorophenylacetylenes

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2020-09, Vol.124 (37), p.7470-7477

2020

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Charge transfer aided selective sensing and capture of picric acid by triphenylbenzenes

New journal of chemistry, 2015-01, Vol.39 (2), p.886-892

2015

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π‑Stacking Driven Aggregation and Folding of Squaramides

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2020-07, Vol.124 (28), p.5832-5839

2020

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Carbohydrate-Binding Capability and Functional Conformational Changes of AbnE, an Arabino-oligosaccharide Binding Protein

Journal of molecular biology, 2020-03, Vol.432 (7), p.2099-2120

2020

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Insight into the isomerization mechanism of retinal proteins from hybrid quantum mechanics/molecular mechanics simulations

Wiley interdisciplinary reviews. Computational molecular science, 2022-01, Vol.12 (1), p.e1562-n/a

2022

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Correction: Histidine protonation controls structural heterogeneity in the cyanobacteriochrome AnPixJg2

Physical chemistry chemical physics : PCCP, 2021-06, Vol.23 (21), p.12494-12494

2021

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π‑Stacked Dimers of Fluorophenylacetylenes: Role of Dipole Moment

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2017-05, Vol.121 (18), p.3383-3391

2017

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The propargylbenzene dimer: C-H π assisted π-π stackingElectronic supplementary information (ESI) available: Tables containing Hartree-Fock and electron correlation parts of stabilization energies and Cartesian coordinates of all the structures. See DOI: 10.1039/c5cp00162e

2015-03

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Selective fluorescence sensing of polynitroaromatic explosives using triaminophenylbenzene scaffolds

Physical chemistry chemical physics : PCCP, 2014-06, Vol.16 (22), p.10651-10658

2014

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Internal electric fields in small water clusters [(H2O)n; n = 2-6]Electronic supplementary information (ESI) available: List of stabilization energies, total and average electric fields, and unscaled vibrational frequencies of free and hydrogen bonded O-H for all the water clusters. Additionally, comparison of stabilization energies at MP2 and B3LYP levels is shown for the entire dataset of all the water clusters. See DOI: 10.1039/c6cp02803a

2016-06

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Octanuclear Zinc Phosphates with Hitherto Unknown Cluster Architectures: Ancillary Ligand and Solvent Assisted Structural Transformations Thereof

Inorganic chemistry, 2015-10, Vol.54 (19), p.9458-9469

2015

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Spectroscopic and Ab Initio Investigation of C−H⋅⋅⋅N Hydrogen-Bonded Complexes of Fluorophenylacetylenes: Frequency Shifts and Correlations

Chemphyschem, 2016-08, Vol.17 (16), p.2509-2515

2016

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Spectroscopic and AbInitio Investigation of C-HN Hydrogen-Bonded Complexes of Fluorophenylacetylenes: Frequency Shifts and Correlations

Chemphyschem, 2016-08, Vol.17 (16), p.2509

2016

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Guiding a divergent reaction by photochemical control: bichromatic selective access to levulinates and butenolidesElectronic supplementary information (ESI) available. See DOI: 10.1039/c7sc05094a

2018-01

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Guiding a divergent reaction by photochemical control: bichromatic selective access to levulinates and butenolides

Chemical science (Cambridge), 2018-02, Vol.9 (5), p.1368-1374

2018

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Guiding a divergent reaction by photochemical control: bichromatic selective access to levulinates and butenolides† †Electronic supplementary information (ESI) available. See DOI: 10.1039/c7sc05094a

Chemical science (Cambridge), 2017-12, Vol.9 (5), p.1368-1374

2017

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Internal electric fields in small water clusters [(H2O)n; n = 2-6]

Physical chemistry chemical physics : PCCP, 2016-06, Vol.18 (25), p.16730-16737

2016

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Histidine protonation controls structural heterogeneity in the cyanobacteriochrome AnPixJg2

Dynamics and mechanism of a light-driven chloride pump

Elusive Double-Eight-Ring Zeolitic Secondary Building Unit

Electrostatics and Dispersion in X–H···Y (X = C, N, O; Y = N, O) Hydrogen Bonds and Their Role in X–H Vibrational Frequency Shifts

Electrostatics determine vibrational frequency shifts in hydrogen bonded complexes

Π‑Stacking in Heterodimers of Propargylbenzene with (Fluoro)phenylacetylenes

A comprehensive benchmark of the XMS-CASPT2 method for the photochemistry of a retinal chromophore model

Dipole Moment Propels π‑Stacking of Heterodimers of Fluorophenylacetylenes

Charge transfer aided selective sensing and capture of picric acid by triphenylbenzenes

Modern quantum chemistry with [Open]Molcas

π‑Stacking Driven Aggregation and Folding of Squaramides

Carbohydrate-Binding Capability and Functional Conformational Changes of AbnE, an Arabino-oligosaccharide Binding Protein

Insight into the isomerization mechanism of retinal proteins from hybrid quantum mechanics/molecular mechanics simulations

Correction: Histidine protonation controls structural heterogeneity in the cyanobacteriochrome AnPixJg2

π‑Stacked Dimers of Fluorophenylacetylenes: Role of Dipole Moment

The propargylbenzene dimer: C-H π assisted π-π stackingElectronic supplementary information (ESI) available: Tables containing Hartree-Fock and electron correlation parts of stabilization energies and Cartesian coordinates of all the structures. See DOI: 10.1039/c5cp00162e

Selective fluorescence sensing of polynitroaromatic explosives using triaminophenylbenzene scaffolds

Octanuclear Zinc Phosphates with Hitherto Unknown Cluster Architectures: Ancillary Ligand and Solvent Assisted Structural Transformations Thereof

Spectroscopic and Ab Initio Investigation of C−H⋅⋅⋅N Hydrogen-Bonded Complexes of Fluorophenylacetylenes: Frequency Shifts and Correlations

Spectroscopic and AbInitio Investigation of C-HN Hydrogen-Bonded Complexes of Fluorophenylacetylenes: Frequency Shifts and Correlations

Guiding a divergent reaction by photochemical control: bichromatic selective access to levulinates and butenolidesElectronic supplementary information (ESI) available. See DOI: 10.1039/c7sc05094a

Guiding a divergent reaction by photochemical control: bichromatic selective access to levulinates and butenolides

Guiding a divergent reaction by photochemical control: bichromatic selective access to levulinates and butenolides† †Electronic supplementary information (ESI) available. See DOI: 10.1039/c7sc05094a

Internal electric fields in small water clusters [(H2O)n; n = 2-6]

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