Result Number | Material Type | Add to My Shelf Action | Record Details and Options |
---|---|---|---|
1 |
Material Type: Livro
|
![]() |
Computational Chemistry: Introduction to the Theory and Applications of Molecular and Quantum MechanicsLewars, Errol GCham: Springer International Publishing AG 2016Texto completo disponível |
2 |
Material Type: Livro
|
![]() |
Molecular quantum mechanicsP. W. Atkins 1940- (Peter William)Oxford Oxfordshire New York Oxford University Press 1983Localização: CQ - Conjunto das Químicas (541.28 A874m 1983 e.3 ) e outros locais(Acessar) |
3 |
Material Type: Artigo
|
![]() |
Low-energy spectrum of iron-sulfur clusters directly from many-particle quantum mechanicsSharma, Sandeep ; Sivalingam, Kantharuban ; Neese, Frank ; Chan, Garnet Kin-LicNature chemistry, 2014-10, Vol.6 (10), p.927-933 [Periódico revisado por pares]England: Nature Publishing GroupTexto completo disponível |
4 |
Material Type: Livro
|
![]() |
Quantum mechanics in chemistryMelvin W. HannaMenlo Park, Calif. Benjamin/Cummings Pub. Co. c1981Localização: FFCLRP - Fac. Fil. Ciên. Let. de R. Preto (530.145 H243q3 ) e outros locais(Acessar) |
5 |
Material Type: Artigo
|
![]() |
Multi-level quantum mechanics theories and molecular mechanics study of the double-inversion mechanism of the F− + CH3I reaction in aqueous solutionLiu, Peng ; Zhang, Jingxue ; Wang, DunyouPhysical chemistry chemical physics : PCCP, 2017-06, Vol.19 (22), p.14358-14365 [Periódico revisado por pares]Texto completo disponível |
6 |
Material Type: Livro
|
![]() |
Computational chemistry introduction to the theory and applications of molecular and quantum mechanicsErrol LewarsBoston Kluwer Academic Publishers 2004, c2003Localização: CQ - Conjunto das Químicas (540.02854 L669c ) e outros locais(Acessar) |
7 |
Material Type: Artigo
|
![]() |
ML‑J‑DP4: An Integrated Quantum Mechanics-Machine Learning Approach for Ultrafast NMR Structural ElucidationTsai, Yi-Hsuan ; Amichetti, Milagros ; Zanardi, María Marta ; Grimson, Rafael ; Daranas, Antonio Hernandez ; Sarotti, Ariel M.Organic letters, 2022-10, Vol.24 (41), p.7487-7491 [Periódico revisado por pares]United States: American Chemical SocietyTexto completo disponível |
8 |
Material Type: Artigo
|
![]() |
MoBioTools: A toolkit to setup quantum mechanics/molecular mechanics calculationsCárdenas, Gustavo ; Lucia‐Tamudo, Jesús ; Mateo‐delaFuente, Henar ; Palmisano, Vito F. ; Anguita‐Ortiz, Nuria ; Ruano, Lorena ; Pérez‐Barcia, Álvaro ; Díaz‐Tendero, Sergio ; Mandado, Marcos ; Nogueira, Juan J.Journal of computational chemistry, 2023-02, Vol.44 (4), p.516-533 [Periódico revisado por pares]Hoboken, USA: John Wiley & Sons, IncTexto completo disponível |
9 |
Material Type: Livro
|
![]() |
Spectral Methods in Chemistry and Physics: Applications to Kinetic Theory and Quantum MechanicsShizgal, BernardDordrecht: Springer Nature 2015Texto completo disponível |
10 |
Material Type: Artigo
|
![]() |
Quantum Mechanics/Molecular Mechanics Modeling of Covalent Addition between EGFR–Cysteine 797 and N‑(4-Anilinoquinazolin-6-yl) AcrylamideCapoferri, Luigi ; Lodola, Alessio ; Rivara, Silvia ; Mor, MarcoJournal of chemical information and modeling, 2015-03, Vol.55 (3), p.589-599 [Periódico revisado por pares]United States: American Chemical SocietyTexto completo disponível |