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Theoretical and Computational Chemistry

Working Paper

Fast Treatment of Noncovalent Packing Using Dispersion-Corrected Harris Approximate Density Functional Theory

Andrey B. Sharapov, Geoffrey Hutchison

Version 1 posted 16 August 2017

567

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Inorganic Chemistry

Working Paper

Crystal Engineering of Bi2WO6 to Polar Aurivillius-Phase Oxyhalides

Kazuki Morita, Ji-Sang Park, Sunghyun Kim, Kenji Yasuoka, Aron Walsh

Version 1 posted 29 August 2019

460

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Inorganic Chemistry

Working Paper

Towards Self-Doping Multimetal Porphyrin Systems

Richard Goddard, Ralf Tonner, Manfred T. Reetz

Version 1 posted 27 April 2020

385

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Energy

Working Paper

First-Principles Study of CaB12H12 as a Potential Solid-State Conductor for Ca

Julius Koettgen, Christopher Bartel, Jimmy-Xuan Shen, Kristin Persson, Gerbrand Ceder

Version 1 posted 06 July 2020

627

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Theoretical and Computational Chemistry

Working Paper

A Mechanochemical Model for the Simulation of Molecules and Molecular Crystals Under Hydrostatic Pressure

Tim Stauch

Version 1 posted 11 August 2020

309

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Theoretical and Computational Chemistry

Working Paper

Quantum Chemical Modeling of Pressure-Induced Spin Crossover in Octahedral Metal-Ligand Complexes

Tim Stauch, Romit Chakraborty, Martin Head-Gordon

Version 1 posted 29 August 2019

486

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Physical Chemistry

Working Paper

Towards a First-Principles Evaluation of Transport Mechanisms in Molecular Wires

Susanne kröncke, Carmen Herrmann

Version 1 posted 30 June 2020

558

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Physical Chemistry

Working Paper

Buckling of Two-Dimensional Covalent Organic Frameworks Under Thermal Stress

Austin Evans, Matthew R. Ryder, Nathan C. Flanders, Edon Vitaku, Lin Chen, William Dichtel

Version 1 posted 14 March 2019

656

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Organic Chemistry

Working Paper

Dispersion-Controlled Regioselective Acid-Catalyzed Intramolecular Hydroarylation of cis-Methindolylstyrenes to Access Tetrahydrobenzo[cd]indoles

Xiao Cai, Anargul Tohti, Cristian Ramirez, Hassan Harb, Hrant Hratchian, Ben Stokes

Version 1 posted 29 November 2018

777

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Inorganic Chemistry

Working Paper

Thermal Spin Crossover in Fe(II) and Fe(III). Accurate Spin State Energetics at the Solid State

Sergi Vela, Maria Fumanal, Jordi Cirera, Jordi Ribas

Version 1 posted 02 December 2019

617

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556 results in DENSITY FUNCTIONAL THEORY in Keywords: DENSITY FUNCTIONAL THEORY

Fast Treatment of Noncovalent Packing Using Dispersion-Corrected Harris Approximate Density Functional Theory

Crystal Engineering of Bi2WO6 to Polar Aurivillius-Phase Oxyhalides

Towards Self-Doping Multimetal Porphyrin Systems

First-Principles Study of CaB12H12 as a Potential Solid-State Conductor for Ca

A Mechanochemical Model for the Simulation of Molecules and Molecular Crystals Under Hydrostatic Pressure

Quantum Chemical Modeling of Pressure-Induced Spin Crossover in Octahedral Metal-Ligand Complexes

Towards a First-Principles Evaluation of Transport Mechanisms in Molecular Wires

Buckling of Two-Dimensional Covalent Organic Frameworks Under Thermal Stress

Dispersion-Controlled Regioselective Acid-Catalyzed Intramolecular Hydroarylation of cis-Methindolylstyrenes to Access Tetrahydrobenzo[cd]indoles

Thermal Spin Crossover in Fe(II) and Fe(III). Accurate Spin State Energetics at the Solid State

556 results in Keywords: DENSITY FUNCTIONAL THEORY