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Error Estimates for Solid-State Density-Functional Theory Predictions: An Overview by Means of the Ground-State Elemental Crystals

Critical reviews in solid state and materials sciences, 2014-01, Vol.39 (1), p.1-24

2014

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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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Insight into the effects of confined hydrocarbon species on the lifetime of methanol conversion catalysts

Nature materials, 2020-10, Vol.19 (10), p.1081-1087

2020

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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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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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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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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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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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Unraveling the thermodynamic conditions for negative gas adsorption in soft porous crystals

Communications physics, 2019-09, Vol.2 (1), Article 102

2019

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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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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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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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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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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 Calculation of Entropy and Heat Capacity of Gas-Phase n-Alkanes Using Internal Rotations

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2003-05, Vol.107 (17), p.3139-3145

2003

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Normal modes for large molecules with arbitrary link constraints in the mobile block Hessian approach

The Journal of chemical physics, 2009-02, Vol.130 (8), p.084107-084107

2009

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Calculating Reaction Rates with Partial Hessians: Validation of the Mobile Block Hessian Approach

Journal of chemical theory and computation, 2008-04, Vol.4 (4), p.614-625

2008

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Mobile Block Hessian Approach with Adjoined Blocks: An Efficient Approach for the Calculation of Frequencies in Macromolecules

Journal of chemical theory and computation, 2009-05, Vol.5 (5), p.1203-1215

2009

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Assessment of Periodic and Cluster-in-Vacuo Models for First Principles Calculation of EPR Parameters of Paramagnetic Defects in Crystals: Rh2+ Defects in NaCl as Case Study

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2011-03, Vol.115 (9), p.1721-1733

2011

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Ab Initio Study of Radical Reactions: Role of Coupled Internal Rotations on the Reaction Kinetics (III)

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2002-09, Vol.106 (38), p.8945-8950

2002

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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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Ab Initio Study of Free-Radical Polymerizations: Cost-Effective Methods to Determine the Reaction Rates

Chemphyschem, 2005-01, Vol.6 (1), p.180-189

2005

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Bifunctional acid–base catalyzed reactions in zeolites from the HSAB viewpoint

Chemical physics letters, 2006-02, Vol.419 (1), p.10-15

2006

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Rules for Generating Conformers and Their Relative Energies in n-Alkanes with a Heteroelement O or S: Ethers and Alcohols, or Sulfides and Thiols

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2005-10, Vol.109 (42), p.9617-9626

2005

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The Gradient Curves Method: An Improved Strategy for the Derivation of Molecular Mechanics Valence Force Fields from ab Initio Data

Journal of chemical theory and computation, 2007-07, Vol.3 (4), p.1420-1434

2007

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Error Estimates for Solid-State Density-Functional Theory Predictions: An Overview by Means of the Ground-State Elemental Crystals

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

Insight into the effects of confined hydrocarbon species on the lifetime of methanol conversion catalysts

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

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

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

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

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

Unraveling the thermodynamic conditions for negative gas adsorption in soft porous crystals

Vibrational modes in partially optimized molecular systems

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

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

The Significance of Parameters in Charge Equilibration Models

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

Ab Initio Calculation of Entropy and Heat Capacity of Gas-Phase n-Alkanes Using Internal Rotations

Normal modes for large molecules with arbitrary link constraints in the mobile block Hessian approach

Calculating Reaction Rates with Partial Hessians: Validation of the Mobile Block Hessian Approach

Mobile Block Hessian Approach with Adjoined Blocks: An Efficient Approach for the Calculation of Frequencies in Macromolecules

Assessment of Periodic and Cluster-in-Vacuo Models for First Principles Calculation of EPR Parameters of Paramagnetic Defects in Crystals: Rh2+ Defects in NaCl as Case Study

Ab Initio Study of Radical Reactions: Role of Coupled Internal Rotations on the Reaction Kinetics (III)

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

Ab Initio Study of Free-Radical Polymerizations: Cost-Effective Methods to Determine the Reaction Rates

Bifunctional acid–base catalyzed reactions in zeolites from the HSAB viewpoint

Rules for Generating Conformers and Their Relative Energies in n-Alkanes with a Heteroelement O or S: Ethers and Alcohols, or Sulfides and Thiols

The Gradient Curves Method: An Improved Strategy for the Derivation of Molecular Mechanics Valence Force Fields from ab Initio Data

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