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Inverse quantum chemistry: Concepts and strategies for rational compound design

International journal of quantum chemistry, 2014-07, Vol.114 (13), p.823-837

2014

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Gradient-driven molecule construction: An inverse approach applied to the design of small-molecule fixating catalysts

International journal of quantum chemistry, 2014-07, Vol.114 (13), p.838-850

2014

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Systematic dependence of transition-metal coordination energies on density-functional parametrizations

International journal of quantum chemistry, 2015-01, Vol.115 (2), p.90-98

2015

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Resonance Effects in the Raman Optical Activity Spectrum of [Rh(en)3]3

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2019-10, Vol.123 (43), p.9357-9370

Weymuth, Thomas

2019

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The transferability limits of static benchmarks

Physical chemistry chemical physics : PCCP, 2022-06, Vol.24 (24), p.14692-14698

2022

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Redox‐Active Chiroptical Switching in Mono‐ and Bis‐Iron Ethynylcarbo[6]helicenes Studied by Electronic and Vibrational Circular Dichroism and Resonance Raman Optical Activity

Chemistry : a European journal, 2018-10, Vol.24 (56), p.15067-15079

2018

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How Many Chiral Centers Can Raman Optical Activity Spectroscopy Distinguish in a Molecule?

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2012-06, Vol.116 (22), p.5410-5419

2012

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Toward an Inverse Approach for the Design of Small-Molecule Fixating Catalysts

MRS proceedings, 2013, Vol.1524 (1), Article mrsf12-1524-rr06-01

2013

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Statistical Analysis of Semiclassical Dispersion Corrections

Journal of chemical theory and computation, 2018-05, Vol.14 (5), p.2480-2494

2018

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Characteristic Raman Optical Activity Signatures of Protein β‑Sheets

The journal of physical chemistry. B, 2013-10, Vol.117 (40), p.11943-11953

2013

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Ultra‐fast spectroscopy for high‐throughput and interactive quantum chemistry

International journal of quantum chemistry, 2022-10, Vol.122 (19), p.n/a

2022

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Ultra-fast semi-empirical quantum chemistry for high-throughput computational campaigns with Sparrow

The Journal of chemical physics, 2023-02, Vol.158 (5), p.054118-054118

2023

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Expansive Quantum Mechanical Exploration of Chemical Reaction Paths

Accounts of chemical research, 2022-01, Vol.55 (1), p.35-43

2022

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A Local-Mode Model for Understanding the Dependence of the Extended Amide III Vibrations on Protein Secondary Structure

The journal of physical chemistry. B, 2010-08, Vol.114 (32), p.10649-10660

2010

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High-throughput ab initio reaction mechanism exploration in the cloud with automated multi-reference validation

The Journal of chemical physics, 2023-02, Vol.158 (8), p.084803-084803

2023

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MOVIPAC: Vibrational spectroscopy with a robust meta-program for massively parallel standard and inverse calculations

Journal of computational chemistry, 2012-10, Vol.33 (27), p.2186-2198

2012

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Redox-active Chiroptical Switching in Mono- and Bis-Iron-Ethynyl-Carbo[6]Helicenes Studied by Electronic and Vibrational Circular Dichroism and Resonance Raman Optical Activity

Chemistry : a European journal, 2018-10, Vol.24 (56), p.15067-15079

2018

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Quantum chemical data generation as fill-in for reliability enhancement of machine-learning reaction and retrosynthesis planning

Digital discovery, 2023-06, Vol.2 (3), p.663-673

2023

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Identifying Protein β-Turns with Vibrational Raman Optical Activity

Chemphyschem, 2011-04, Vol.12 (6), p.1165-1175

2011

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M O V I P AC : Vibrational spectroscopy with a robust meta‐program for massively parallel standard and inverse calculations

Journal of computational chemistry, 2012-10, Vol.33 (27), p.2186-2198

2012

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Heuristics and Uncertainty Quantification in Rational and Inverse Compound and Catalyst Design

Reference Module in Chemistry, Molecular Sciences and Chemical Engineering, 2013

2013

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M(O)V(I)P(AC): vibrational spectroscopy with a robust meta-program for massively parallel standard and inverse calculations

Journal of computational chemistry, 2012-10, Vol.33 (27), p.2186-2198

2012

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ChemInform Abstract: Inverse Quantum Chemistry: Concepts and Strategies for Rational Compound Design

ChemInform, 2014-09, Vol.45 (38), p.no-no

2014

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ChemInform Abstract: Inverse Quantum Chemistry: Concepts and Strategies for Rational Compound Design

ChemInform, 2014-07, Vol.45 (28), p.no-no

2014

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ChemInform Abstract: Gradient-Driven Molecule Construction: An Inverse Approach Applied to the Design of Small-Molecule Fixating Catalysts

ChemInform, 2014-06, Vol.45 (25), p.no-no

2014

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Inverse quantum chemistry: Concepts and strategies for rational compound design

Gradient-driven molecule construction: An inverse approach applied to the design of small-molecule fixating catalysts

Systematic dependence of transition-metal coordination energies on density-functional parametrizations

Resonance Effects in the Raman Optical Activity Spectrum of [Rh(en)3]3

The transferability limits of static benchmarks

Redox‐Active Chiroptical Switching in Mono‐ and Bis‐Iron Ethynylcarbo[6]helicenes Studied by Electronic and Vibrational Circular Dichroism and Resonance Raman Optical Activity

How Many Chiral Centers Can Raman Optical Activity Spectroscopy Distinguish in a Molecule?

Toward an Inverse Approach for the Design of Small-Molecule Fixating Catalysts

Statistical Analysis of Semiclassical Dispersion Corrections

Characteristic Raman Optical Activity Signatures of Protein β‑Sheets

Ultra‐fast spectroscopy for high‐throughput and interactive quantum chemistry

Ultra-fast semi-empirical quantum chemistry for high-throughput computational campaigns with Sparrow

Expansive Quantum Mechanical Exploration of Chemical Reaction Paths

A Local-Mode Model for Understanding the Dependence of the Extended Amide III Vibrations on Protein Secondary Structure

High-throughput ab initio reaction mechanism exploration in the cloud with automated multi-reference validation

MOVIPAC: Vibrational spectroscopy with a robust meta-program for massively parallel standard and inverse calculations

Redox-active Chiroptical Switching in Mono- and Bis-Iron-Ethynyl-Carbo[6]Helicenes Studied by Electronic and Vibrational Circular Dichroism and Resonance Raman Optical Activity

Quantum chemical data generation as fill-in for reliability enhancement of machine-learning reaction and retrosynthesis planning

Identifying Protein β-Turns with Vibrational Raman Optical Activity

M O V I P AC : Vibrational spectroscopy with a robust meta‐program for massively parallel standard and inverse calculations

Heuristics and Uncertainty Quantification in Rational and Inverse Compound and Catalyst Design

M(O)V(I)P(AC): vibrational spectroscopy with a robust meta-program for massively parallel standard and inverse calculations

ChemInform Abstract: Inverse Quantum Chemistry: Concepts and Strategies for Rational Compound Design

ChemInform Abstract: Inverse Quantum Chemistry: Concepts and Strategies for Rational Compound Design

ChemInform Abstract: Gradient-Driven Molecule Construction: An Inverse Approach Applied to the Design of Small-Molecule Fixating Catalysts

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