skip to main content
Idioma:
Mostrar Somente
Refinado por: Base de dados/Biblioteca: American Chemical Society Journals remover assunto: Physics, Atomic, Molecular & Chemical remover
Result Number Material Type Add to My Shelf Action Record Details and Options
1
Performance and Cost Assessment of Machine Learning Interatomic Potentials
Performance and Cost Assessment of Machine Learning Interatomic Potentials
Material Type:
Artigo 		Adicionar ao Meu Espaço

Performance and Cost Assessment of Machine Learning Interatomic Potentials

Zuo, Yunxing ; Chen, Chi ; Li, Xiangguo ; Deng, Zhi ; Chen, Yiming ; Behler, Jörg ; Csányi, Gábor ; Shapeev, Alexander V ; Thompson, Aidan P ; Wood, Mitchell A ; Ong, Shyue Ping

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2020-01, Vol.124 (4), p.731-745 [Periódico revisado por pares]

United States: American Chemical Society

Texto completo disponível

Citações Citado por
2
CRYSTAL23: A Program for Computational Solid State Physics and Chemistry
CRYSTAL23: A Program for Computational Solid State Physics and Chemistry
Material Type:
Artigo 		Adicionar ao Meu Espaço

CRYSTAL23: A Program for Computational Solid State Physics and Chemistry

Erba, Alessandro ; Desmarais, Jacques K. ; Casassa, Silvia ; Civalleri, Bartolomeo ; Donà, Lorenzo ; Bush, Ian J. ; Searle, Barry ; Maschio, Lorenzo ; Edith-Daga, Loredana ; Cossard, Alessandro ; Ribaldone, Chiara ; Ascrizzi, Eleonora ; Marana, Naiara L. ; Flament, Jean-Pierre ; Kirtman, Bernard

Journal of chemical theory and computation, 2023-10, Vol.19 (20), p.6891-6932 [Periódico revisado por pares]

United States: American Chemical Society

Texto completo disponível

Citações Citado por
3
A Multireference Quantum Krylov Algorithm for Strongly Correlated Electrons
A Multireference Quantum Krylov Algorithm for Strongly Correlated Electrons
Material Type:
Artigo 		Adicionar ao Meu Espaço

A Multireference Quantum Krylov Algorithm for Strongly Correlated Electrons

Stair, Nicholas H ; Huang, Renke ; Evangelista, Francesco A

Journal of chemical theory and computation, 2020-04, Vol.16 (4), p.2236-2245 [Periódico revisado por pares]

United States: American Chemical Society

Texto completo disponível

Citações Citado por
4
Ion Mobilities in Diatomic Gases: Measurement versus Prediction with Non-Specular Scattering Models
Ion Mobilities in Diatomic Gases: Measurement versus Prediction with Non-Specular Scattering Models
Material Type:
Artigo 		Adicionar ao Meu Espaço

Ion Mobilities in Diatomic Gases: Measurement versus Prediction with Non-Specular Scattering Models

Larriba, Carlos ; Hogan, Christopher J

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2013-05, Vol.117 (19), p.3887-3901 [Periódico revisado por pares]

Washington, DC: American Chemical Society

Texto completo disponível

Citações Citado por
5
Organohalide Lead Perovskites for Photovoltaic Applications
Organohalide Lead Perovskites for Photovoltaic Applications
Material Type:
Artigo 		Adicionar ao Meu Espaço

Organohalide Lead Perovskites for Photovoltaic Applications

Yusoff, Abd. Rashid bin Mohd ; Nazeeruddin, Mohammad Khaja

The journal of physical chemistry letters, 2016-03, Vol.7 (5), p.851-866 [Periódico revisado por pares]

United States: American Chemical Society

Texto completo disponível

Citações Citado por
6
A Practical Guide to Density Matrix Embedding Theory in Quantum Chemistry
A Practical Guide to Density Matrix Embedding Theory in Quantum Chemistry
Material Type:
Artigo 		Adicionar ao Meu Espaço

A Practical Guide to Density Matrix Embedding Theory in Quantum Chemistry

Wouters, Sebastian ; Jiménez-Hoyos, Carlos A ; Sun, Qiming ; Chan, Garnet K.-L

Journal of chemical theory and computation, 2016-06, Vol.12 (6), p.2706-2719 [Periódico revisado por pares]

United States: American Chemical Society

Texto completo disponível

Citações Citado por
7
Static Disorder in Excitation Energies of the Fenna–Matthews–Olson Protein: Structure-Based Theory Meets Experiment
Static Disorder in Excitation Energies of the Fenna–Matthews–Olson Protein: Structure-Based Theory Meets Experiment
Material Type:
Artigo 		Adicionar ao Meu Espaço

Static Disorder in Excitation Energies of the Fenna–Matthews–Olson Protein: Structure-Based Theory Meets Experiment

Chaillet, Marten L ; Lengauer, Florian ; Adolphs, Julian ; Müh, Frank ; Fokas, Alexander S ; Cole, Daniel J ; Chin, Alex W ; Renger, Thomas

The journal of physical chemistry letters, 2020-12, Vol.11 (24), p.10306-10314 [Periódico revisado por pares]

United States: American Chemical Society

Texto completo disponível

Citações Citado por
8
Large Scale GW Calculations
Large Scale GW Calculations
Material Type:
Artigo 		Adicionar ao Meu Espaço

Large Scale GW Calculations

Govoni, Marco ; Galli, Giulia

Journal of chemical theory and computation, 2015-06, Vol.11 (6), p.2680-2696 [Periódico revisado por pares]

United States: American Chemical Society

Texto completo disponível

Citações Citado por
9
ff19SB: Amino-Acid-Specific Protein Backbone Parameters Trained against Quantum Mechanics Energy Surfaces in Solution
ff19SB: Amino-Acid-Specific Protein Backbone Parameters Trained against Quantum Mechanics Energy Surfaces in Solution
Material Type:
Artigo 		Adicionar ao Meu Espaço

ff19SB: Amino-Acid-Specific Protein Backbone Parameters Trained against Quantum Mechanics Energy Surfaces in Solution

Tian, Chuan ; Kasavajhala, Koushik ; Belfon, Kellon A. A ; Raguette, Lauren ; Huang, He ; Migues, Angela N ; Bickel, John ; Wang, Yuzhang ; Pincay, Jorge ; Wu, Qin ; Simmerling, Carlos

Journal of chemical theory and computation, 2020-01, Vol.16 (1), p.528-552 [Periódico revisado por pares]

United States: American Chemical Society

Texto completo disponível

Citações Citado por
10
Seeing Is Believing: Experimental Spin States from Machine Learning Model Structure Predictions
Seeing Is Believing: Experimental Spin States from Machine Learning Model Structure Predictions
Material Type:
Artigo 		Adicionar ao Meu Espaço

Seeing Is Believing: Experimental Spin States from Machine Learning Model Structure Predictions

Taylor, Michael G ; Yang, Tzuhsiung ; Lin, Sean ; Nandy, Aditya ; Janet, Jon Paul ; Duan, Chenru ; Kulik, Heather J

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2020-04, Vol.124 (16), p.3286-3299 [Periódico revisado por pares]

United States: American Chemical Society

Texto completo disponível

Citações Citado por

Personalize Seus Resultados

  1. Editar

Refine Search Results

Mostrar Somente

  1. Recursos Online (56.436)

Data de Publicação 

De até
Refinar
  1. Antes de2001  (5.074)
  2. 2001Até2005  (6.636)
  3. 2006Até2010  (9.404)
  4. 2011Até2016  (14.301)
  5. Após 2016  (21.038)
  6. Mais opções open sub menu

Idioma 

  1. Japonês  (11.194)
  2. Norueguês  (32)
  3. Russo  (15)
  4. Chinês  (8)
  5. Mais opções open sub menu

  • Realização: ABCD-USP USP   Logos de Redes Sociais: Freepik

Buscando em bases de dados remotas. Favor aguardar.