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Semiempirical quantum-chemical methods

Wiley interdisciplinary reviews. Computational molecular science, 2014-03, Vol.4 (2), p.145-157

Thiel, Walter

2014

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Computational Catalysis-Past, Present, and Future

Angewandte Chemie International Edition, 2014-08, Vol.53 (33), p.8605-8613

Thiel, Walter

International ed. in English, 2014

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Generalized trajectory surface-hopping method for internal conversion and intersystem crossing

The Journal of chemical physics, 2014-09, Vol.141 (12), p.124101-124101

2014

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Structure-based sampling and self-correcting machine learning for accurate calculations of potential energy surfaces and vibrational levels

The Journal of chemical physics, 2017-06, Vol.146 (24), p.244108-244108

2017

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Convergence in the QM-only and QM/MM modeling of enzymatic reactions: A case study for acetylene hydratase

Journal of computational chemistry, 2013-10, Vol.34 (27), p.2389-2397

2013

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Periodic Boundary Conditions in QM/MM Calculations: Implementation and Tests

Journal of chemical theory and computation, 2016-08, Vol.12 (8), p.3561-3570

2016

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Thermoelectric Properties of Solution-Processed n-Doped Ladder-Type Conducting Polymers

Advanced materials (Weinheim), 2016-12, Vol.28 (48), p.10764-10771

2016

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Benchmarking Semiempirical Methods for Thermochemistry, Kinetics, and Noncovalent Interactions: OMx Methods Are Almost As Accurate and Robust As DFT-GGA Methods for Organic Molecules

Journal of chemical theory and computation, 2011-09, Vol.7 (9), p.2929-2936

2011

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Distinct Protein Hydration Water Species Defined by Spatially Resolved Spectra of Intermolecular Vibrations

The journal of physical chemistry. B, 2017-08, Vol.121 (31), p.7431-7442

2017

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Photoinduced Intramolecular Charge Transfer in an Electronically Modified Flavin Derivative: Roseoflavin

The journal of physical chemistry. B, 2015-01, Vol.119 (3), p.928-943

2015

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Bridging the gap between thermodynamic integration and umbrella sampling provides a novel analysis method: "Umbrella integration"

The Journal of chemical physics, 2005-10, Vol.123 (14), p.144104-144104-5

2005

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Unveiling the Role of Hot Charge-Transfer States in Molecular Aggregates via Nonadiabatic Dynamics

Journal of the American Chemical Society, 2016-04, Vol.138 (13), p.4502-4511

2016

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Correlated Ab Initio and Density Functional Studies on H2 Activation by FeO

Journal of chemical theory and computation, 2014-09, Vol.10 (9), p.3807-3820

2014

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Chiral Pathways and Periodic Decay in cis-Azobenzene Photodynamics

The journal of physical chemistry letters, 2011-07, Vol.2 (13), p.1506-1509

2011

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Intersystem Crossing Enables 4‑Thiothymidine to Act as a Photosensitizer in Photodynamic Therapy: An Ab Initio QM/MM Study

The journal of physical chemistry letters, 2014-08, Vol.5 (15), p.2682-2687

2014

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DL-FIND: An Open-Source Geometry Optimizer for Atomistic Simulations

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2009-10, Vol.113 (43), p.11856-11865

2009

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Benchmarks for electronically excited states: CASPT2, CC2, CCSD,and CC3

The Journal of chemical physics, 2008-04, Vol.128 (13), p.134110-134110-25

2008

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Formation of Ruthenium Carbenes by gem-Hydrogen Transfer to Internal Alkynes: Implications for Alkyne trans-Hydrogenation

Angewandte Chemie International Edition, 2015-10, Vol.54 (42), p.12431-12436

International ed. in English, 2015

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Sulfur(IV)-Mediated Transformations: From Ylide Transfer to Metal-Free Arylation of Carbonyl Compounds

Journal of the American Chemical Society, 2013-05, Vol.135 (19), p.7312-7323

2013

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Modeling ultrafast exciton deactivation in oligothiophenes via nonadiabatic dynamics

Physical chemistry chemical physics : PCCP, 2015-01, Vol.17 (12), p.7787-7799

2015

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Analysis of the statistical error in umbrella sampling simulations by umbrella integration

The Journal of chemical physics, 2006-06, Vol.124 (23), p.234106-234106

2006

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Benchmarks for electronically excited states: Time-dependent density functional theory and density functional theory based multireference configuration interaction

The Journal of chemical physics, 2008-09, Vol.129 (10), p.104103-104103-14

2008

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Hydrogen Bonding Regulates the Monomeric Nonradiative Decay of Adenine in DNA Strands

Angewandte Chemie International Edition, 2011-07, Vol.50 (30), p.6864-6867

International ed. in English, 2011

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Ruthenium-Catalyzed Alkyne trans-Hydrometalation: Mechanistic Insights and Preparative Implications

Journal of the American Chemical Society, 2017-02, Vol.139 (6), p.2443-2455

2017

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A Combined QM/MM Study on the Reductive Half-Reaction of Xanthine Oxidase: Substrate Orientation and Mechanism

Journal of the American Chemical Society, 2009-10, Vol.131 (41), p.14885-14902

2009

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Semiempirical quantum-chemical methods

Computational Catalysis-Past, Present, and Future

Generalized trajectory surface-hopping method for internal conversion and intersystem crossing

Structure-based sampling and self-correcting machine learning for accurate calculations of potential energy surfaces and vibrational levels

Convergence in the QM-only and QM/MM modeling of enzymatic reactions: A case study for acetylene hydratase

Periodic Boundary Conditions in QM/MM Calculations: Implementation and Tests

Thermoelectric Properties of Solution-Processed n-Doped Ladder-Type Conducting Polymers

Benchmarking Semiempirical Methods for Thermochemistry, Kinetics, and Noncovalent Interactions: OMx Methods Are Almost As Accurate and Robust As DFT-GGA Methods for Organic Molecules

Distinct Protein Hydration Water Species Defined by Spatially Resolved Spectra of Intermolecular Vibrations

Photoinduced Intramolecular Charge Transfer in an Electronically Modified Flavin Derivative: Roseoflavin

Bridging the gap between thermodynamic integration and umbrella sampling provides a novel analysis method: "Umbrella integration"

Unveiling the Role of Hot Charge-Transfer States in Molecular Aggregates via Nonadiabatic Dynamics

Correlated Ab Initio and Density Functional Studies on H2 Activation by FeO

Chiral Pathways and Periodic Decay in cis-Azobenzene Photodynamics

Intersystem Crossing Enables 4‑Thiothymidine to Act as a Photosensitizer in Photodynamic Therapy: An Ab Initio QM/MM Study

DL-FIND: An Open-Source Geometry Optimizer for Atomistic Simulations

Benchmarks for electronically excited states: CASPT2, CC2, CCSD,and CC3

Formation of Ruthenium Carbenes by gem-Hydrogen Transfer to Internal Alkynes: Implications for Alkyne trans-Hydrogenation

Sulfur(IV)-Mediated Transformations: From Ylide Transfer to Metal-Free Arylation of Carbonyl Compounds

Modeling ultrafast exciton deactivation in oligothiophenes via nonadiabatic dynamics

Analysis of the statistical error in umbrella sampling simulations by umbrella integration

Benchmarks for electronically excited states: Time-dependent density functional theory and density functional theory based multireference configuration interaction

Hydrogen Bonding Regulates the Monomeric Nonradiative Decay of Adenine in DNA Strands

Ruthenium-Catalyzed Alkyne trans-Hydrometalation: Mechanistic Insights and Preparative Implications

A Combined QM/MM Study on the Reductive Half-Reaction of Xanthine Oxidase: Substrate Orientation and Mechanism

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