J. D. L. Vega

发表

Gaussian expansions from STOs by the distance between subspaces

B. Miguel, J. D. L. Vega, J. M. G. Vega, 1993 .

References and Bibliography

E. Fraga, J. D. L. Vega, S. Fraga, 1999 .

Integration of ligand and structure-based virtual screening for identification of leading anabolic steroids

H. Mikosch, Y. Marrero-Ponce, A. Pupo, 2013, The Journal of Steroid Biochemistry and Molecular Biology.

The Schrödinger and Riccati equations

E. Fraga, J. D. L. Vega, S. Fraga, 1998 .

An economical technique for forcing convergence in conventional SCF methods

M. Paniagua, J. D. L. Vega, J. Rico, 1983 .

Estimates of non-relativistic atomic and correlation energies

J. D. L. Vega, S. Fraga, 2005 .

Anabolic and androgenic activities of 19-nor-testosterone steroids: QSAR study using quantum and physicochemical molecular descriptors

Y. Marrero-Ponce, J. D. L. Vega, Y. M. Alvarez-Ginarte, 2011, The Journal of Steroid Biochemistry and Molecular Biology.

Unusual hydrogen bond patterns contributing to supramolecular assembly: conformational study, Hirshfeld surface analysis and density functional calculations of a new steroid derivative

J. Ellena, N. Martín, Alberto Ruíz, 2014 .

NMR Spin-Spin Coupling Constants and Hyperconjugative Interactions

R. Crespo‐Otero, C. Pérez, J. D. L. Vega, 2010 .

Theoretical study of low-lying electronic states of BP molecule

P. Mori-Sánchez, B. Miguel, J. D. L. Vega, 2003 .

Acid–base behavior of triazoleporphyrazines in proton-donating media

V. Ferro, J. D. L. Vega, M. Islyaikin, 2005 .

Aromaticity in tautomers of triazoleporphyrazine

V. Ferro, J. D. L. Vega, M. Islyaikin, 2002 .

The influence of basis sets in the calculations of momentum expectation values for diatomic molecules

B. Miguel, J. D. L. Vega, 1998 .

Configurational assignment and conformational study of 1-methylsulfinyl-2-propanol by 1H-NMR and AB initio calculations

J. D. L. Vega, E. Brunet, J. G. Ruano, 1986 .

Atomic partitioning of long-range two-center potentials

J. D. L. Vega, J. Rico, R. López, 1985 .

ACCURATE ROOTHAAN-HARTREE-FOCK MOMENTUM EXPECTATION VALUES FOR GROUND STATES OF THE ATOMS HE TO XE

B. Miguel, J. D. L. Vega, J. M. G. Vega, 1995 .

On the interpretation of the electronic structure and ESR spectrum of CH+4

C. Sieiro, M. Paniagua, J. D. L. Vega, 1986 .

Jahn—teller conformational barriers

J. D. L. Vega, J. Rico, J. I. Fernandez-alonso, 1985 .

Ab initio calculations of the potential surface for the 2A1, state of CH4+

M. Paniagua, J. D. L. Vega, J. Rico, 1983 .

Two-configuration mc potential energy surface for the reaction of Mg with HF

M. Paniagua, A. Laganà, J. D. L. Vega, 1986 .

Potential energy surface for collinear Mg + FH → MgF + H reaction

M. Paniagua, A. Laganà, J. D. L. Vega, 1985 .

Ab initio configuration interactioncalculations of ground state and lower excited states ofZn2 using optimized Slater-typewavefunctions

B. Miguel, A. Aguado, J. D. L. Vega, 1997 .

Single-exponent Slater function expansions for lithium to neon atoms

B. Miguel, J. D. L. Vega, G. Ramírez, 1996 .

References and Bibliography

E. Fraga, J. D. L. Vega, S. Fraga, 2018, The Evolution of Earth's Climate.

Molecular modeling of highly peripheral substituted Mg- and Zn-porphyrins

J. M. García de la Vega, Victor R. Ferro, V. Ferro, 2000 .

On the molecular electron structure of three phosphinine‐containing macrocycles

Rafael López, J. M. García de la Vega, S. Omar, 2007, J. Comput. Chem..

The σ‐donating and π‐accepting properties of ortho‐Si(CH3)3 phosphinine macrocycles

V. Ferro, J. D. L. Vega, S. Omar, 2003 .

The absorption spectrum of C60 in n-hexane solution revisited: Fitted experiment and TDDFT/PCM calculations

A. Delgado, E. Menéndez-Proupin, J. D. L. Vega, 2014 .

Density functional study of the redox processes in subphthalocyanines

V. Ferro, C. G. Claessens, J. D. L. Vega, 2003 .

The axial coordination in subphthalocyanines: Geometrical and electronic aspects

V. Ferro, C. G. Claessens, J. D. L. Vega, 2001 .

A theoretical study of subphthalocyanine and its nitro- and tertbutyl-derivatives ☆

V. Ferro, J. D. L. Vega, L. A. Poveda, 2001 .

Molecular electronic structure of subphthalocyanine macrocycles

V. Ferro, T. Torres, J. D. L. Vega, 2000 .

Novel Push−Pull Phthalocyanines as Targets for Second-Order Nonlinear Applications

E. M. García-Frutos, J. Zyss, V. Ferro, 2003 .

In silico Antibacterial Activity Modeling Based on the TOMOCOMD-CARDD Approach

Y. Marrero-Ponce, F. Pérez-Giménez, F. Torrens, 2015 .

Chapter 6 – Analysis of Contributions to Spin–Spin Coupling Constants by the Natural J-Coupling Method

J. D. L. Vega, J. S. Fabián, 2013 .

RHF potential energy surface for the collinear reaction of Na with HF

M. Paniagua, A. Laganà, J. D. L. Vega, 1986 .

Polarized basis sets of Slater‐type orbitals: H to Ne atoms

Rafael López, Jaime Fernández Rico, Guillermo Ramírez, 2003, J. Comput. Chem..

DFT study of the electronic structure and Jahn–Teller effect of tetrabromomethane cation

B. Miguel, J. D. L. Vega, 2003 .

Toward a Computational NMR Procedure for Modeling Dipeptide Side-Chain Conformation

Ignacio Ema, J. M. García de la Vega, Jesús San Fabián, 2021, J. Chem. Inf. Model..

Application of the distance between subspaces to the evaluation of wavefunction quality

B. Miguel, J. D. L. Vega, 1990 .

Quantum chemical applications of the theory of the distance between subspaces

J. D. L. Vega, J. I. Fernandez-alonso, J. F. Rico, 1989 .

Determination of momentum expectation values for polyatomic molecules

B. Miguel, J. D. L. Vega, 1998 .

Application of orbital momentum properties to the analysis of the quality of basis sets

B. Miguel, J. D. L. Vega, 1993 .

A new procedure to obtain GTO wave functions and to analyze their quality

B. Miguel, J. D. L. Vega, 1992 .

Theoretical approach to the photodissociation of CCl32+1☆

J. D. L. Vega, E. S. Fabián, 1998 .

Coulomb and Exchange contributions to electronic excitations of benzene aggregates

J. D. L. Vega, L. Montero, A. L. Montero-Alejo, 2011 .

Relational Agreement Measures for Similarity Searching of Cheminformatic Data Sets

Ricardo del Corazón Grau-Ábalo, Yovani Marrero-Ponce, J. M. García de la Vega, 2016, IEEE/ACM Transactions on Computational Biology and Bioinformatics.

Electron density deformations provide new insights into the spectral shift of rhodopsins

Rafael López, Luis Alberto Montero-Cabrera, J. M. García de la Vega, 2013, J. Comput. Chem..

Analysis of the Electronic Density as a Support of the Concepts of Empirical Structural Chemistry

Rafael López, J. M. García de la Vega, J. R. Alvarez Collado, 1989 .

EXPONENTIAL-TYPE BASIS FUNCTIONS: SINGLE- AND DOUBLE-ZETA B FUNCTION BASIS SETS FOR THE GROUND STATES OF NEUTRAL ATOMS FROM Z = 2 TO Z = 36

E. Steinborn, B. Miguel, J. D. L. Vega, 1999 .

Orbitals expanded in slater functions with single‐exponent by shell and by subshell

B. Miguel, J. D. L. Vega, 1994 .

Double-zeta Slater-type basis sets with noninteger principal quantum numbers and common exponents

B. Miguel, T. Koga, J. D. L. Vega, 1998 .

Single-exponent Slater function expansions of the He atom 1s orbital and its isoelectronic series

B. Miguel, J. D. L. Vega, 1993 .

Theoretical Karplus relationships for vicinal coupling constants around χ1 in Valine

C. Pérez, J. D. L. Vega, R. Suardíaz, 2007 .

Applying pattern recognition methods plus quantum and physico‐chemical molecular descriptors to analyze the anabolic activity of structurally diverse steroids

Yoanna María Alvarez-Ginarte, Yovani Marrero-Ponce, José Alberto Ruiz-García, 2008, J. Comput. Chem..

Natural bond orbital/natural J-coupling study of vicinal couplings

J. D. L. Vega, J. S. Fabián, 2014 .

Theoretical DFT karplus equations: Amino acid side‐chain torsion angle χ1

R. Crespo‐Otero, C. Pérez, J. D. L. Vega, 2013 .

A theoretical approach to the influence of the macrocycle conformation on the molecular electronic structure in Mg-porphyrins

J. M. García de la Vega, L. A. Poveda, V. R. Ferro, 2001, J. Comput. Aided Mol. Des..

The Schrödinger-Riccati equation. The ground-state energy of Be I

E. Fraga, J. D. L. Vega, S. Fraga, 2002 .

Comparison of Combinatorial Clustering Methods on Pharmacological Data Sets Represented by Machine Learning-Selected Real Molecular Descriptors

Ricardo del Corazón Grau-Ábalo, Yovani Marrero-Ponce, J. M. García de la Vega, 2011, J. Chem. Inf. Model..

Novel similarity measures for the effective and efficient retrieval of pharmacological datasets

Oscar Miguel Rivera Borroto, Yoandy Hernández Díaz, José M. García de la Vega, 2011 .