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Thermodynamic insight into stimuli-responsive behaviour of soft porous crystals

Nature communications, 2018-01, Vol.9 (1), p.204-9, Article 204

2018

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Effect of temperature and branching on the nature and stability of alkene cracking intermediates in H-ZSM-5

Journal of catalysis, 2017-01, Vol.345, p.53-69

2017

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ACKS2: atom-condensed Kohn-Sham DFT approximated to second order

The Journal of chemical physics, 2013-02, Vol.138 (7), p.074108-074108

2013

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A Comparison of Barostats for the Mechanical Characterization of Metal–Organic Frameworks

Journal of chemical theory and computation, 2015-12, Vol.11 (12), p.5583-5597

2015

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Exploring the Flexibility of MIL-47(V)-Type Materials Using Force Field Molecular Dynamics Simulations

Journal of physical chemistry. C, 2016-07, Vol.120 (27), p.14934-14947

2016

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Determining the storage, availability and reactivity of NH3 within Cu-Chabazite-based Ammonia Selective Catalytic Reduction systems

Physical chemistry chemical physics : PCCP, 2014-01, Vol.16 (4), p.1639-1650

2014

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Ab Initio Parametrized Force Field for the Flexible Metal–Organic Framework MIL-53(Al)

Journal of chemical theory and computation, 2012-09, Vol.8 (9), p.3217-3231

2012

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Water coordination and dehydration processes in defective UiO-66 type metal organic frameworks

CrystEngComm, 2016-01, Vol.18 (37), p.7056-7069

2016

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On the stability and nature of adsorbed pentene in Brønsted acid zeolite H-ZSM-5 at 323 K

Journal of catalysis, 2016-08, Vol.340, p.227-235

2016

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Hirshfeld‑E Partitioning: AIM Charges with an Improved Trade-off between Robustness and Accurate Electrostatics

Journal of chemical theory and computation, 2013-05, Vol.9 (5), p.2221-2225

2013

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Au@UiO-66: a base free oxidation catalyst

RSC advances, 2015-01, Vol.5 (29), p.22334-22342

2015

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Electronic structure and band gap of zinc spinel oxides beyond LDA: ZnAl2O4, ZnGa2O4 and ZnIn2O4

New journal of physics, 2011-06, Vol.13, p.063002

2011

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DFT Study on the Propagation Kinetics of Free-Radical Polymerization of α-Substituted Acrylates

Macromolecules, 2009-04, Vol.42 (8), p.3033-3041

2009

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Vibrational modes in partially optimized molecular systems

The Journal of chemical physics, 2007-06, Vol.126 (22), p.224102-224102-13

2007

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Cartesian formulation of the mobile block Hessian approach to vibrational analysis in partially optimized systems

The Journal of chemical physics, 2007-10, Vol.127 (16), p.164108-164108-9

2007

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Accurate spin―orbit and spin―other-orbit contributions to the g-tensor for transition metal containing systems

Physical chemistry chemical physics : PCCP, 2012-08, Vol.14 (30), p.10690-10704

2012

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What role do oxonium ions and oxonium ylides play in the ZSM-5 catalysed methanol-to-olefin process?

Chemical physics letters, 2006-01, Vol.417 (4), p.309-315

2006

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An extended hindered-rotor model with incorporation of Coriolis and vibrational-rotational coupling for calculating partition functions and derived quantities

The Journal of chemical physics, 2006-01, Vol.124 (4), p.044314-044314

2006

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The Significance of Parameters in Charge Equilibration Models

Journal of chemical theory and computation, 2011-06, Vol.7 (6), p.1750-1764

2011

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ZEOBUILDER: A GUI Toolkit for the Construction of Complex Molecular Structures on the Nanoscale with Building Blocks

Journal of Chemical Information and Modeling, 2008-07, Vol.48 (7), p.1530-1541

2008

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Controlling the tacticity in the polymerization of N-isopropylacrylamide: A computational study

Polymer (Guilford), 2011-11, Vol.52 (24), p.5503-5512

2011

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Identification and Conformational Study of Stable Radiation-Induced Defects in Sucrose Single Crystals using Density Functional Theory Calculations of Electron Magnetic Resonance Parameters

The journal of physical chemistry. B, 2008-06, Vol.112 (24), p.7298-7307

2008

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Saturation of nuclear matter and short-range correlations

Physical review letters, 2003-04, Vol.90 (15), p.152501-152501, Article 152501

2003

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Why does the uncoupled hindered rotor model work well for the thermodynamics of n-alkanes?

Chemical physics letters, 2005-02, Vol.402 (4), p.479-484

2005

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Ab Initio Study of Radical Addition Reactions: Addition of a Primary Ethylbenzene Radical to Ethene (I)

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2000-11, Vol.104 (46), p.10939-10950

2000

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Thermodynamic insight into stimuli-responsive behaviour of soft porous crystals

Effect of temperature and branching on the nature and stability of alkene cracking intermediates in H-ZSM-5

ACKS2: atom-condensed Kohn-Sham DFT approximated to second order

A Comparison of Barostats for the Mechanical Characterization of Metal–Organic Frameworks

Exploring the Flexibility of MIL-47(V)-Type Materials Using Force Field Molecular Dynamics Simulations

Determining the storage, availability and reactivity of NH3 within Cu-Chabazite-based Ammonia Selective Catalytic Reduction systems

Ab Initio Parametrized Force Field for the Flexible Metal–Organic Framework MIL-53(Al)

Water coordination and dehydration processes in defective UiO-66 type metal organic frameworks

On the stability and nature of adsorbed pentene in Brønsted acid zeolite H-ZSM-5 at 323 K

Hirshfeld‑E Partitioning: AIM Charges with an Improved Trade-off between Robustness and Accurate Electrostatics

Au@UiO-66: a base free oxidation catalyst

Electronic structure and band gap of zinc spinel oxides beyond LDA: ZnAl2O4, ZnGa2O4 and ZnIn2O4

DFT Study on the Propagation Kinetics of Free-Radical Polymerization of α-Substituted Acrylates

Vibrational modes in partially optimized molecular systems

Cartesian formulation of the mobile block Hessian approach to vibrational analysis in partially optimized systems

Accurate spin―orbit and spin―other-orbit contributions to the g-tensor for transition metal containing systems

What role do oxonium ions and oxonium ylides play in the ZSM-5 catalysed methanol-to-olefin process?

An extended hindered-rotor model with incorporation of Coriolis and vibrational-rotational coupling for calculating partition functions and derived quantities

The Significance of Parameters in Charge Equilibration Models

ZEOBUILDER: A GUI Toolkit for the Construction of Complex Molecular Structures on the Nanoscale with Building Blocks

Controlling the tacticity in the polymerization of N-isopropylacrylamide: A computational study

Identification and Conformational Study of Stable Radiation-Induced Defects in Sucrose Single Crystals using Density Functional Theory Calculations of Electron Magnetic Resonance Parameters

Saturation of nuclear matter and short-range correlations

Why does the uncoupled hindered rotor model work well for the thermodynamics of n-alkanes?

Ab Initio Study of Radical Addition Reactions: Addition of a Primary Ethylbenzene Radical to Ethene (I)

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