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Journal of Chemical Theory and Computation

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Institución detectada	Período	Navegá	Descargá	Solicitá
No detectada	desde ene. 2005 / hasta dic. 2023	ACS Publications

Información

Tipo de recurso:

revistas

ISSN impreso

1549-9618

ISSN electrónico

1549-9626

Editor responsable

American Chemical Society (ACS)

País de edición

Estados Unidos

Fecha de publicación

2005-

Cobertura temática

Ciencias químicas

Ingeniería eléctrica, electrónica e informática

Tabla de contenidos

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doi: 10.1021/ct049977a

Benchmarking the Conductor-like Polarizable Continuum Model (CPCM) for Aqueous Solvation Free Energies of Neutral and Ionic Organic Molecules

Yu Takano; K. N. Houk

Pp. 70-77

doi: 10.1021/acs.jctc.5b00601

A Comprehensive Comparison of the IEFPCM and SS(V)PE Continuum Solvation Methods with the COSMO Approach

A. Klamt; C. Moya; J. Palomar

Pp. 4220-4225

doi: 10.1021/acs.jctc.6b00149

Solvatochromic Shifts in UV–Vis Absorption Spectra: The Challenging Case of 4-Nitropyridine N-Oxide

Šimon Budzák; Adéle D. Laurent; Christian Laurence; Miroslav Medved’; Denis Jacquemin

Palabras clave: Physical and Theoretical Chemistry; Computer Science Applications.

Pp. 1919-1929

doi: 10.1021/acs.jctc.6b01150

GW100: A Plane Wave Perspective for Small Molecules

Emanuele Maggio; Peitao Liu; Michiel J. van Setten; Georg Kresse

Pp. 635-648

doi: 10.1021/acs.jctc.7b00335

Heats of Formation of Medium-Sized Organic Compounds from Contemporary Electronic Structure Methods

Yury Minenkov; Heng Wang; Zhandong Wang; S. Mani Sarathy; Luigi Cavallo

Palabras clave: Physical and Theoretical Chemistry; Computer Science Applications.

Pp. 3537-3560

doi: 10.1021/acs.jctc.8b00957

Energy Decomposition Analysis for Metal Surface–Adsorbate Interactions by Block Localized Wave Functions

Ruben Staub; Marcella Iannuzzi; Rustam Z. Khaliullin; Stephan N. Steinmann

Palabras clave: Physical and Theoretical Chemistry; Computer Science Applications.

Pp. 265-275

doi: 10.1021/acs.jctc.0c00347

Gaussian Moments as Physically Inspired Molecular Descriptors for Accurate and Scalable Machine Learning Potentials

V. Zaverkin; J. Kästner

Palabras clave: Physical and Theoretical Chemistry; Computer Science Applications.

Pp. 5410-5421

doi: 10.1021/acs.jctc.0c00170

Unitary Transformation of the Electronic Hamiltonian with an Exact Quadratic Truncation of the Baker-Campbell-Hausdorff Expansion

Robert A. Lang; Ilya G. Ryabinkin; Artur F. Izmaylov

Palabras clave: Physical and Theoretical Chemistry; Computer Science Applications.

Pp. 66-78

doi: 10.1021/acs.jctc.1c00091

Improved Accuracy on Noisy Devices by Nonunitary Variational Quantum Eigensolver for Chemistry Applications

Francesco Benfenati; Guglielmo Mazzola; Chiara Capecci; Panagiotis Kl. Barkoutsos; Pauline J. Ollitrault; Ivano Tavernelli; Leonardo Guidoni

Palabras clave: Physical and Theoretical Chemistry; Computer Science Applications.

Pp. 3946-3954