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J

Jorge M. del Campo

Universidad Nacional Autonoma de Mexico
H指数:15
被引数:1,260
浏览量:0

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Assessment of the Piris natural orbital functionals on transition metal dihydrides

Piris自然轨道泛函在过渡金属二氢化物中的评估

2025-01-010
OA
Softmax parameterization of the occupation numbers for natural orbital functionals based on electron pairing approaches
2024-06-262
OA
Excited States by Coupling Piris Natural Orbital Functionals with the Extended Random-Phase Approximation

通过将Piris自然轨道泛函与扩展的随机相位近似耦合来激发激发态

2024-02-143
OAAI
Outstanding improvement in removing the delocalization error by global natural orbital functional
2023-02-247
OA
Electron Correlation in the Iron(II) Porphyrin by Natural Orbital Functional Approximations
2022-12-2910
OAAI
Charge delocalization error in Piris natural orbital functionals

Piris自然轨道功能中的电荷离域误差

2022-09-097
PRE
Self-Consistent Auxiliary Density Perturbation Theory
2021-10-286
PREAI
Editorial: Endemic Plants: Experimental and Theoretical Insights Into Properties of Bioactive Metabolites With Therapeutic Potential
2021-10-250
OAAI
Resolution of the identity approximation applied to PNOF correlation calculations
2021-02-1015
OAAI
NWChem: Past, present, and future

NWChem: 过去、现在和未来

2020-05-11543
OAAI
Asymmetric Density Fitting with Modified Cholesky Decomposition Applied to Second-Order Electron Propagator
2020-01-227
PREAI
Asmic: An Exceptional Building Block for Isocyanide Alkylations
2018-09-0613
OAAI
Substrate Specificity and Leaving Group Effect in Ester Cleavage by Metal Complexes of an Oximate Nucleophile
2017-02-074
PREAI
Copper Coordination Features of Human Islet Amyloid Polypeptide: The Type 2 Diabetes Peptide
2016-10-0532
OAAI
Theoretical study of the hydrogen bonding interaction between Levodopa and a new functionalized pillared coordination polymer designed as a carrier system
2015-03-013
PREAI
Improved constraint satisfaction in a simple generalized gradient approximation exchange functional
2012-04-1328
PREAI
Non-empirical improvement of PBE and its hybrid PBE0 for general description of molecular properties
2012-03-1397
PREAI
deMon2k
2011-11-21161
PREAI
A MinMax self-consistent-field approach for auxiliary density functional theory

辅助密度泛函理论的MinMax自洽场方法

2009-03-1958
PREAI
A hierarchical transition state search algorithm
2008-07-1050
PREAI