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Computational NMR coupling constants: Shifting and scaling factors for evaluating 1JCH

Magnetic resonance in chemistry, 2013-12, Vol.51 (12), p.775-787

2013

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Communication: Accurate determination of side-chain torsion angle χ1 in proteins: phenylalanine residues

The Journal of chemical physics, 2011-02, Vol.134 (6), p.061101-061101

2011

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Theoretical DFT karplus equations: Amino acid side-chain torsion angle χ1

International journal of quantum chemistry, 2013-03, Vol.113 (5), p.656-660

2013

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Communication: Accurate determination of side-chain torsion angle χ 1 in proteins: Phenylalanine residues

The Journal of chemical physics, 2011-02, Vol.134 (6), p.061101-061101-4

2011

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Influence of Density Functionals and Basis Sets on One-Bond Carbon−Carbon NMR Spin−Spin Coupling Constants

Journal of chemical theory and computation, 2008-03, Vol.4 (3), p.448-456

2008

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NMR spin-spin coupling constants and hyperconjugative interactions

International journal of quantum chemistry, 2010-03, Vol.110 (3), p.532-539

2010

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Organic room-temperature phosphorescence from halogen-bonded organic frameworks: hidden electronic effects in rigidified chromophores

Chemical science (Cambridge), 2021-01, Vol.12 (2), p.767-773

2021

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Karplus Equation for 3 J HH Spin−Spin Couplings with Unusual 3 J(180°) < 3 J(0°) Relationship

Journal of chemical theory and computation, 2008-09, Vol.4 (9), p.1494-1500

2008

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Theoretical DFT karplus equations: Amino acid side‐chain torsion angle χ 1

International journal of quantum chemistry, 2013-03, Vol.113 (5), p.656-660

2013

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Basis set superposition error in MP2 and density-functional theory:A case of methane-nitric oxide association

The Journal of chemical physics, 2005-10, Vol.123 (13), p.134107-134107-8

2005

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Patterns of retinal light absorption related to retinitis pigmentosa mutants from in silico model structures of rhodopsin

Proteins, structure, function, and bioinformatics, 2004-11, Vol.57 (2), p.392-399

2004

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Theoretical DFT karplus equations: Amino acid side-chain torsion angle [chi]1

International journal of quantum chemistry, 2013-03, Vol.113 (5), p.656

2013

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Tunable optical properties of OH-functionalised graphene quantum dots

Journal of materials chemistry. C, Materials for optical and electronic devices, 2016-01, Vol.4 (36), p.8429-8438

2016

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Computational NMR coupling constants: Shifting and scaling factors for evaluating 1 J CH

Magnetic resonance in chemistry, 2013-12, Vol.51 (12), p.775-787

2013

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Theoretical model of internal rotation in monosubstituted derivatives of furfural

Journal of computational chemistry, 2004-02, Vol.25 (3), p.429-438

2004

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Computational NMR coupling constants: Shifting and scaling factors for evaluating super(1)J sub()CH

Magnetic resonance in chemistry, 2013-12, Vol.51 (12), p.775-787

2013

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Protect to detect: A Golgi apparatus targeted probe to image mobile zinc through the use of a lipophilic cell-labile protecting group strategy

Sensors and actuators. B, Chemical, 2021-07, Vol.338, p.129850, Article 129850

2021

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Karplus Equation for (3)JHH Spin-Spin Couplings with Unusual (3)J(180°) < (3)J(0°) Relationship

Journal of chemical theory and computation, 2008-09, Vol.4 (9), p.1494-1500

2008

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Tunable optical properties of OH-functionalised graphene quantum dotsElectronic supplementary information (ESI) available. See DOI: 10.1039/c6tc02785g

2016-09

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Sepsis meningocócica y leishmaniasis visceral. Una coinfección infrecuente

Medicina intensiva, 2004, Vol.28 (4), p.219-221

2004

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Energetics, thermal isomerisation and photochemistry of the linkage-isomer system [Ni(Et4dien)(η2-O,ON)(η1-NO2)]Electronic supplementary information (ESI) available: Includes additional calculation results, including the determination of the magnetic ground state of the GS and MS1 crystals, the GS-MS1 enthalpy differences obtained in solid-state and molecular calculations with different parameters, and complete TD-DFT datasets from calculations with several different functionals. See DOI: 10.103

2014-12

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Exploring Potential Energy Surfaces for Aggregation‐Induced Emission—From Solution to Crystal

Chemistry, an Asian journal, 2019-03, Vol.14 (6), p.700-714

2019

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Excited state proton transfer in 2'-hydroxychalcone derivatives

Physical chemistry chemical physics : PCCP, 2017, Vol.19 (3), p.2409-2416

2017

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fromage: A library for the study of molecular crystal excited states at the aggregate scale

Journal of computational chemistry, 2020-04, Vol.41 (10), p.1045-1058

2020

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How Inter- and Intramolecular Processes Dictate Aggregation-Induced Emission in Crystals Undergoing Excited-State Proton Transfer

The journal of physical chemistry letters, 2017-12, Vol.8 (24), p.6148-6153

2017

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Computational NMR coupling constants: Shifting and scaling factors for evaluating 1JCH

Communication: Accurate determination of side-chain torsion angle χ1 in proteins: phenylalanine residues

Theoretical DFT karplus equations: Amino acid side-chain torsion angle χ1

Communication: Accurate determination of side-chain torsion angle χ 1 in proteins: Phenylalanine residues

Influence of Density Functionals and Basis Sets on One-Bond Carbon−Carbon NMR Spin−Spin Coupling Constants

NMR spin-spin coupling constants and hyperconjugative interactions

Organic room-temperature phosphorescence from halogen-bonded organic frameworks: hidden electronic effects in rigidified chromophores

Karplus Equation for 3 J HH Spin−Spin Couplings with Unusual 3 J(180°) < 3 J(0°) Relationship

Theoretical DFT karplus equations: Amino acid side‐chain torsion angle χ 1

Basis set superposition error in MP2 and density-functional theory:A case of methane-nitric oxide association

Patterns of retinal light absorption related to retinitis pigmentosa mutants from in silico model structures of rhodopsin

Theoretical DFT karplus equations: Amino acid side-chain torsion angle [chi]1

Tunable optical properties of OH-functionalised graphene quantum dots

Computational NMR coupling constants: Shifting and scaling factors for evaluating 1 J CH

Theoretical model of internal rotation in monosubstituted derivatives of furfural

Computational NMR coupling constants: Shifting and scaling factors for evaluating super(1)J sub()CH

Protect to detect: A Golgi apparatus targeted probe to image mobile zinc through the use of a lipophilic cell-labile protecting group strategy

Karplus Equation for (3)JHH Spin-Spin Couplings with Unusual (3)J(180°) < (3)J(0°) Relationship

Tunable optical properties of OH-functionalised graphene quantum dotsElectronic supplementary information (ESI) available. See DOI: 10.1039/c6tc02785g

Sepsis meningocócica y leishmaniasis visceral. Una coinfección infrecuente

Exploring Potential Energy Surfaces for Aggregation‐Induced Emission—From Solution to Crystal

Excited state proton transfer in 2'-hydroxychalcone derivatives

fromage: A library for the study of molecular crystal excited states at the aggregate scale

How Inter- and Intramolecular Processes Dictate Aggregation-Induced Emission in Crystals Undergoing Excited-State Proton Transfer

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