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1 . Academic Journal
DAMQT 3: Advanced suite for the analysis of molecular density and related properties in large systems
저자
by
Kumar, Anmol
;
López, Rafael
;
Martínez, Frank
;
Ramírez, Guillermo
;
Ema, Ignacio
, et al.
소스
In
Computer Physics Communications
October 2022 279
Full Text (ScienceDirect)
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7 . Academic Journal
Topology of molecular electron density and electrostatic potential with DAMQT
저자
by
López, Rafael
;
Rico, Jaime Fernández
;
Ramírez, Guillermo
;
Ema, Ignacio
;
Zorrilla, David
, et al.
소스
In
Computer Physics Communications
May 2017 214:207-215
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7 . Academic Journal
DAMQT 2.0: A new version of the DAMQT package for the analysis of electron density in molecules
저자
by
López, Rafael
;
Rico, Jaime Fernández
;
Ramírez, Guillermo
;
Ema, Ignacio
;
Zorrilla, David
.
소스
In
Computer Physics Communications
July 2015 192:289-294
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7 . Report
Sigma basis sets: a new family of GTO basis sets for molecular calculations
저자
by
Ema, Ignacio
;
Ramírez, Guillermo
;
López, Rafael
;
de la Vega, José Manuel García
.
소스
Open Access (Arxiv)
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6 . Academic Journal
The Challenge of ab Initio Calculations in Small Neon Clusters.
저자
by
Ema, Ignacio
;
Ramírez, Guillermo
;
López, Rafael
;
San Fabián, Jesús
;
García de la Vega, José M.
.
소스
ChemPhysChem; 12/14/2023, Vol. 24 Issue 24, p1-10, 10p
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7 . Academic Journal
Searching conformational analysis of Asp residues through theoretical
3
J vicinal coupling constants and Karplus equations.
저자
by
Botella, María
;
Ema, Ignacio
;
San Fabián, Jesús
;
García de la Vega, Jose Manuel
.
소스
International Journal of Quantum Chemistry
. 11/5/2022, Vol. 122 Issue 21, p1-10. 10p.
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6 . Academic Journal
Generation of Basis Sets for Accurate Molecular Calculations: Application to Helium Atom and Dimer.
저자
by
Ema, Ignacio
;
Ramírez, Guillermo
;
López, Rafael
;
García de la Vega, José Manuel
.
소스
Computation; May2022, Vol. 10 Issue 5, p65-N.PAG, 13p
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6 . Academic Journal
EXPONENTIAL-TYPE BASIS FUNCTIONS: SINGLE- AND DOUBLE-ZETA [formula omitted] FUNCTION BASIS SETS FOR THE GROUND STATES OF NEUTRAL ATOMS FROM Z = 2 TO Z = 36
저자
by
Ema, Ignacio
;
De La Vega, José M.Garcı́a
;
Miguel, Beatriz
;
Dotterweich, Johannes
;
Meißner, Holger
, et al.
소스
In
Atomic Data and Nuclear Data Tables
May 1999 72(1):57-99
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7 . Academic Journal
Toward a Computational NMR Procedure for Modeling Dipeptide Side-Chain Conformation.
저자
by
San Fabián, Jesús
;
Ema, Ignacio
;
Omar, Salama
;
García de la Vega, Jose Manuel
.
소스
Journal of Chemical Information & Modeling; 12/27/2021, Vol. 61 Issue 12, p6012-6023, 12p
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6 . Academic Journal
DAMQT 2.1.0: A new version of the DAMQT package enabled with the topographical analysis of electron density and electrostatic potential in molecules.
저자
by
Kumar, Anmol
;
Yeole, Sachin D.
;
Gadre, Shridhar R.
;
López, Rafael
;
Rico, Jaime F.
, et al.
소스
Journal of Computational Chemistry
. Dec2015, Vol. 36 Issue 31, p2350-2359. 11p.
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