A. Köster

发表

QM/MM Calculations with deMon2k

D. Salahub, S. Noskov, P. Calaminici, 2015, Molecules.

Structure and stability of small copper clusters

P. Calaminici, A. Köster, K. Jug, 2002 .

Equation of state for 1,2-dichloroethane based on a hybrid data set

Roland Span, Jadran Vrabec, Svetlana Miroshnichenko, 2017 .

The discovery of unexpected isomers in sodium heptamers by Born-Oppenheimer molecular dynamics.

Patrizia Calaminici, Andreas M Köster, José Manuel Vásquez-Pérez, 2009, The Journal of chemical physics.

Equation of State for the Lennard-Jones Fluid

Roland Span, Jadran Vrabec, Gábor Rutkai, 2016 .

Approximation of the molecular electrostatic potential in a gaussian density functional method

M. Leboeuf, D. Salahub, A. Köster, 1997 .

Molecular Simulations with in-deMon2k QM/MM, a Tutorial-Review †

D. Salahub, Isabelle Navizet, J. Cuny, 2019, Molecules.

Asymptotic Expansion for Electrostatic Embedding Integrals in QM/MM Calculations.

D. Salahub, Rui Zhang, A. Köster, 2012, Journal of chemical theory and computation.

Chemical valence from the two-particle density matrix

A. Köster, K. Jug, R. Nalewajski, 1993 .

Comparison of static polarizabilities of Cun, Nan, and Lin (n⩽9) clusters

P. Calaminici, A. Vela, A. Köster, 2000 .

Polarizabilities of azabenzenes

M. Papadopoulos, P. Calaminici, A. Köster, 2000 .

Accuracy of auxiliary density functional theory hybrid calculations for activation and reaction enthalpies of pericyclic reactions

P. Calaminici, A. Köster, José R. Gómez-Pérez, 2018, Journal of Molecular Modeling.

Molecular Modeling and Simulation: Force Field Development, Evaporation Processes and Thermophysical Properties of Mixtures

Y. M. Muñoz-Muñoz, J. Vrabec, A. Köster, 2019, High Performance Computing in Science and Engineering ' 18.

Excitation energies from an auxiliary-function formulation of time-dependent density-functional response theory with charge conservation constraint

M. E. Casida, C. Jamorski, A. Ipatov, 2006 .

Mixed second and third energy derivatives from auxiliary density perturbation theory†

P. Calaminici, A. Köster, R. I. Delgado-Venegas, 2018, Molecular Physics.

Hybrid ADFT Study of the C104 and C106 IPR Isomers.

P. Calaminici, A. Köster, S. E. Pérez-Figueroa, 2019, The journal of physical chemistry. A.

Variational fitting of the Fock exchange potential with modified Cholesky decomposition.

J. Morales, P. Calaminici, A. Köster, 2020, The Journal of chemical physics.

Surface Oxygen Diffusion into Neutral, Cationic, and Dicationic Oxygen Vacancies on MgO(100) Surfaces

S. Khanna, A. Köster, J. Reveles, 2010 .

V3: Structure and vibrations from density functional theory, Franck–Condon factors, and the pulsed-field ionization zero-electron-kinetic energy spectrum

T. Carrington, D. Salahub, N. Russo, 2001 .

A density functional study of small copper clusters: Cun (n⩽5)

D. Salahub, N. Russo, P. Calaminici, 1996 .

On the ground state of Pd13.

S. Khanna, D. R. Roy, P. Calaminici, 2011, Journal of the American Chemical Society.

Density functional theory optimized basis sets for gradient corrected functionals : 3 d transition metal systems

P. Calaminici, A. Köster, R. Mejía-Olvera, 2007 .

On the accuracy of population analyses based on fitted densities#

A. Köster, A. Lande, C. Clavaguéra, 2017, Journal of Molecular Modeling.

Auxiliary Density Functional Theory: From Molecules to Nanostructures

D. Salahub, P. Calaminici, A. Goursot, 2015 .

Parallelization of the variational fitting of the Coulomb potential

P. Calaminici, A. Köster, G. Geudtner, 2005 .

A new active learning approach for adsorbate–substrate structural elucidation in silico

D. Salahub, A. Tchagang, P. Calaminici, 2022, Journal of Molecular Modeling.

First Principles Computational Biochemistry with deMon2k

D. Salahub, P. Calaminici, A. Vela, 2015 .

Structures and vibrations of Nb3O and Nb3O-: a density functional study.

P. Calaminici, A. Köster, R. Flores-Moreno, 2004, Journal of Chemical Physics.

Thermodynamic Properties of Octamethylcyclotetrasiloxane

Frithjof H. Dubberke, R. Span, J. Vrabec, 2016 .

Efficient recursive computation of molecular integrals for density functional methods

A. Köster, 1996 .

Hermite Gaussian auxiliary functions for the variational fitting of the Coulomb potential in density functional methods

A. Köster, 2003 .

DENSITY FUNCTIONAL THEORY CALCULATION OF TRANSITION METAL CLUSTERS

P. Calaminici, A. Köster, Z. Gomez, 2002 .

Fundamental equation of state for ethylene oxide based on a hybrid dataset

R. Span, J. Vrabec, A. Köster, 2015 .

Nature of valence transition and spin moment in Ag(n)V(+) clusters.

S. Khanna, V. Chauhan, P. Sen, 2014, Journal of the American Chemical Society.

Geometrical effect on the first hyperpolarizability of thiophene-substituted stilbene derivatives

W. Blau, P. Calaminici, A. Köster, 2006 .

Structures and vibrations of V3O and V3O−: A density functional study

P. Calaminici, A. Köster, 2003 .

Contribution of high-energy conformations to NMR chemical shifts, a DFT-BOMD study.

D. Salahub, P. Calaminici, J. Vásquez-Pérez, 2013, Physical chemistry chemical physics : PCCP.

Vapor–Liquid Equilibrium Measurements of the Binary Mixtures Nitrogen + Acetone and Oxygen + Acetone

J. Vrabec, A. Köster, Thorsten Windmann, 2012 .

Static and dynamic polarizabilities of oligothiophenes

P. Calaminici, A. Köster, Francisco A Delesma, 2016, Theoretical Chemistry Accounts.

Analytic second derivatives from auxiliary density perturbation theory.

P. Calaminici, A. Köster, D. Mejía-Rodríguez, 2016, The Journal of chemical physics.

SINDO1 study of diffusion in β‐LiAl

A. Köster, K. Jug, G. Geudtner, 1998 .

Structural changes of Pd13 upon charging and oxidation/reduction.

S. Khanna, P. Calaminici, A. Köster, 2012, The Journal of chemical physics.

deMon2k

Jorge M Del Campo, D. Salahub, P. Calaminici, 2012 .

Equivalent delocalized internal coordinates

S. Khanna, A. Köster, J. Reveles, 2006 .

Transition-state searches in metal clusters by first-principle methods.

P. Calaminici, J. Vásquez-Pérez, A. Köster, 2015, The journal of physical chemistry. A.

Fundamental equation of state correlation for hexamethyldisiloxane based on experimental and molecular simulation data

Frithjof H. Dubberke, R. Span, J. Vrabec, 2016 .

Corrigendum to ‘Fundamental equation of state for ethylene oxide based on a hybrid dataset’ [Journal of Chemical Engineering Science 121 (2015) 87–99]

R. Span, J. Vrabec, A. Köster, 2015 .

Parallelization of three-center electron repulsion integrals

P. Calaminici, A. Köster, G. Geudtner, 2006 .

GAMaterial—A genetic‐algorithm software for material design and discovery

D. Salahub, A. Tchagang, P. Calaminici, 2022, J. Comput. Chem..

Applied density functional theory and the deMon codes 1964–2004

Dennis R. Salahub, Annick Goursot, Andreas M. Köster, 2005 .

Evolution of the Spin Magnetic Moments and Atomic Valence of Vanadium in VCux+, VAgx+, and VAux+ Clusters (x = 3-14).

S. Khanna, P. Calaminici, A. Köster, 2017, The journal of physical chemistry. A.

Half‐numerical evaluation of pseudopotential integrals

Andreas M. Köster, Alberto Vela, Roberto Flores-Moreno, 2006, J. Comput. Chem..

Calculation of heat capacities and entropies of metal halides with quantum chemical methods

A. Köster, K. Jug, F. Janetzko, 2001 .

Assessing the accuracy of improved force‐matched water models derived from Ab initio molecular dynamics simulations

Andreas Köster, Jadran Vrabec, Thomas Spura, 2016, J. Comput. Chem..

Cu adsorption on the MgO(100) surface

A. Köster, K. Jug, G. Geudtner, 2000 .

Adsorption of Hexacyclic C6H6, C6H8, C6H10, and C6H12 on a Mo-Terminated α-Mo2C (0001) Surface

D. Salahub, Baojing Zhou, A. Köster, 2013 .

2-[(R-phenyl)amine]-1,4-naphthalendiones as photosystem I electron acceptors: structure-activity relationship of m- and p-PAN compounds with QSAR analysis.

M. Aguilar-martínez, P. Calaminici, A. Köster, 2006, Journal of photochemistry and photobiology. B, Biology.

Geometry optimization in density functional methods

Andreas M. Köster, J. Ulises Reveles, A. Köster, 2004, J. Comput. Chem..

Cluster Structures: Bridging Experiment and Theory

D. Salahub, P. Calaminici, A. Goursot, 2010 .

Trifluoromethyl-Substituted Benzocyclobutenone and Benzocyclobutenedione: The Structure Anomaly of (Benzocyclobutenedione)tricarbonylchromium Complexes

A. Köster, S. Schmitz, H. Butenschön, 2019, Organometallics.

Aromaticity as a multi-dimensional phenomenon

Karl Jug, Andreas M. Köster, A. Köster, 1991 .

ms2: A molecular simulation tool for thermodynamic properties, release 3.0

Hans Hasse, Colin W. Glass, Martin Horsch, 2017, Comput. Phys. Commun..

Vapor–liquid equilibria of ethylene (C2H4) + decafluorobutane (C4F10) at 268–298 K from experiment, molecular simulation and the Peng–Robinson equation of state

Jadran Vrabec, Deresh Ramjugernath, Thorsten Windmann, 2012 .

Molecular Models for Cyclic Alkanes and Ethyl Acetate As Well As Surface Tension Data from Molecular Simulation

Jadran Vrabec, Stefan Eckelsbach, Svetlana Miroshnichenko, 2015 .

Reaction of a Cr Atom with H 2 , N 2 , and O 2 : A Density Functional Study

D. Salahub, A. Köster, Ana Martínez, 1997 .

Comparative study of the Grüneisen parameter for 28 pure fluids.

Jadran Vrabec, Gábor Rutkai, Monika Thol, 2016, The Journal of chemical physics.

First-principle polarizabilities of nanosystems from auxiliary density perturbation theory with MINRES

P. Calaminici, A. Köster, J. N. Pedroza-Montero, 2022, Theoretical Chemistry Accounts.

Automatized determination of fundamental equations of state based on molecular simulations in the cloud

Colin W. Glass, Jadran Vrabec, Gábor Rutkai, 2016 .

AN ADAPTIVE NUMERICAL INTEGRATOR FOR MOLECULAR INTEGRALS

Matthias Krack, Andreas M. Köster, A. Köster, 1998 .

Analytical GGA exchange–correlation kernel calculation in auxiliary density functional theory

A. Köster, B. Zuniga-Gutierrez, Bernardo Zuniga-Gutierrez, 2016 .

Liquid state isomorphism, Rosenfeld-Tarazona temperature scaling, and Riemannian thermodynamic geometry.

J. Vrabec, A. Köster, P. Mausbach, 2018, Physical review. E.

Calculation of macroscopic linear and nonlinear optical susceptibilities for the naphthalene, anthracene and meta-nitroaniline crystals

M. Papadopoulos, P. Calaminici, H. Reis, 2000 .

DFT exchange: sharing perspectives on the workhorse of quantum chemistry and materials science

R. O. Jones, P. Gori-Giorgi, G. Vignale, 2022, Physical chemistry chemical physics : PCCP.

Parallelization of the deMon2k code

Florian Janetzko, Patrizia Calaminici, Gerald Geudtner, 2006, J. Comput. Chem..

Static polarizabilities of Nan (n⩽9) clusters: An all-electron density functional study

P. Calaminici, A. Köster, K. Jug, 1999 .

Density functional calculations of molecular polarizabilities and hyperpolarizabilities

P. Calaminici, A. Köster, K. Jug, 1998 .

Diagonalization-free self-consistent field approach with localized molecular orbitals

A. Köster, J. Villalobos-Castro, 2021, Theoretical Chemistry Accounts.

Symmetry-adapted density fitting in auxiliary density functional theory

A. Köster, Adrián A. M. Carranza, 2021, Theoretical Chemistry Accounts.

Efficient calculation of nuclear spin-rotation constants from auxiliary density functional theory.

P. Calaminici, A. Köster, M. Camacho-Gonzalez, 2015, The Journal of chemical physics.

Systematic comparison of DFT and CCSD dipole moments, polarizabilities and hyperpolarizabilities

S. Pal, P. Calaminici, J. Vásquez-Pérez, 2015 .

Hybrid Functionals with Variationally Fitted Exact Exchange

A. Köster, D. Mejía-Rodríguez, J. M. D. Campo, 2015 .

Robust and efficient variational fitting of Fock exchange.

A. Köster, D. Mejía-Rodríguez, 2014, Journal of Chemical Physics.

Time-dependent auxiliary density perturbation theory.

A. Köster, R. Flores-Moreno, J. Carmona‐Espíndola, 2010, The Journal of chemical physics.

Experimental and Theoretical Study of the Structure and Reactivity of FemOn+ (m = 1, 2; n = 1−5) with CO

Jorge M Del Campo, S. Khanna, A. Castleman, 2007 .

Efficient and reliable numerical integration of exchange-correlation energies and potentials.

Andreas M Köster, Roberto Flores-Moreno, J Ulises Reveles, 2004, The Journal of chemical physics.

A Chemical View on X-ray Photoelectron Spectroscopy: the ESCA Molecule and Surface-to-Bulk XPS Shifts.

L. Pettersson, H. Grönbeck, P. Calaminici, 2018, Chemphyschem : a European journal of chemical physics and physical chemistry.

Development of the cyclic cluster model formalism for Kohn-Sham auxiliary density functional theory methods.

Florian Janetzko, Andreas M Köster, Dennis R Salahub, 2008, The Journal of chemical physics.

Robust and Efficient Auxiliary Density Perturbation Theory Calculations.

P. Calaminici, A. Köster, D. Mejía-Rodríguez, 2015, Journal of chemical theory and computation.

Boron‐doped diamond: Investigation of the stability of surface‐doping versus bulk‐doping using cyclic cluster model calculations

Florian Janetzko, Gerald Geudtner, Thomas Bredow, 2008, J. Comput. Chem..

Static and dynamic first hyperpolarizabilities from time-dependent auxiliary density perturbation theory

A. Köster, R. Flores-Moreno, J. Carmona‐Espíndola, 2012 .

Magnetizability tensors from auxiliary density functional theory.

A. Köster, G. Geudtner, B. Zuniga-Gutierrez, 2012, The Journal of chemical physics.

NMR shielding tensors from auxiliary density functional theory.

A. Köster, G. Geudtner, B. Zuniga-Gutierrez, 2011, The Journal of chemical physics.

Density functional theory optimized basis sets for gradient corrected functionals: 3d transition metal systems.

P. Calaminici, A. Köster, F. Janetzko, 2007, The Journal of chemical physics.

Range-Separated Hybrid Functionals with Variational Fitted Exact Exchange.

P. Calaminici, A. Köster, D. Mejía-Rodríguez, 2018, Journal of chemical theory and computation.

Topological analysis of the molecular electrostatic potential

M. Leboeuf, D. Salahub, A. Köster, 1999 .

Molecular electrostatic potentials from density functional theory

M. Leboeuf, D. Salahub, A. Köster, 1996 .

13C NMR pattern of Sc3N@C68. Structural assignment of the first fullerene with adjacent pentagons.

Andreas M Köster, Thomas Heine, J Ulises Reveles, 2005, The journal of physical chemistry. A.

Premelting, solid-fluid equilibria, and thermodynamic properties in the high density region based on the Lennard-Jones potential.

Jadran Vrabec, J. Vrabec, A. Köster, 2017, The Journal of chemical physics.

Theoretical study of frequency and temperature dependence of dipole-quadrupole polarizability of P4 and adamantane

S. Pal, A. Köster, Sapana V Shedge, 2012 .

Validation and application of auxiliary density perturbation theory and non-iterative approximation to coupled-perturbed Kohn-Sham approach for calculation of dipole-quadrupole polarizability

S. Pal, A. Köster, Sapana V Shedge, 2011 .

Growth Pattern of (Bi2O3)n Clusters with n = 1–5: A First Principle Investigation

P. Calaminici, A. Köster, G. Geudtner, 2013 .

Self-Consistent Auxiliary Density Perturbation Theory.

Jorge M Del Campo, D. Salahub, P. Calaminici, 2021, Journal of chemical theory and computation.

A MinMax self-consistent-field approach for auxiliary density functional theory.

Florian Janetzko, Andreas M Köster, Jorge M Del Campo, 2009, The Journal of chemical physics.

Static and dynamic polarizability of C540 fullerene

Patrizia Calaminici, Gerald Geudtner, Andreas M. Köster, 2012 .

Reactions of Mo Atoms and Cations with NO: A Density Functional Study

P. Calaminici, A. Köster, Ana Martínez, 2000 .

Growth pattern and bonding of copper clusters

A. Köster, K. Jug, B. Zimmermann, 2002 .

Electron localization function as information measure.

A. Köster, R. Nalewajski, S. Escalante, 2005, The journal of physical chemistry. A.

An efficient grid‐based scheme to compute QTAIM atomic properties without explicit calculation of zero‐flux surfaces

Paul W. Ayers, Juan I. Rodríguez, Andreas M. Köster, 2009, J. Comput. Chem..

Numerical integration of exchange-correlation energies and potentials using transformed sparse grids.

Andreas M Köster, Paul W Ayers, Juan I Rodríguez, 2008, The Journal of chemical physics.

Comparison of molecular graphs of Lin, Nan and Cun (n = 2–5) clusters obtained from the density and the molecular electrostatic potential

P. Calaminici, A. Köster, V. Dominguez-Soria, 2012 .

First-Principle Calculations of Large Fullerenes.

Patrizia Calaminici, Gerald Geudtner, Andreas M Köster, 2009, Journal of chemical theory and computation.

Global optimization of ~ 1 nm MoS2 and CaCO3 nanoparticles

D. Salahub, A. Tchagang, Jiří Hostaš, 2021, Theoretical Chemistry Accounts.

Taking the multiplicity inside the loop: active learning for structural and spin multiplicity elucidation of atomic clusters

D. Salahub, A. Tchagang, P. Calaminici, 2021, Theoretical Chemistry Accounts.

Implementation of the parallel-tempering molecular dynamics method in deMon2k and application to the water hexamer

J. Cuny, A. Köster, G. Geudtner, 2021, Theoretical Chemistry Accounts.

Variational Density Fitting with a Krylov Subspace Method.

J. Morales, P. Calaminici, A. Köster, 2020, Journal of chemical theory and computation.

The melting limit in sodium clusters

P. Calaminici, J. Vásquez-Pérez, A. Köster, 2018, Theoretical Chemistry Accounts.

Efficient calculation of the rotational g tensor from auxiliary density functional theory.

P. Calaminici, A. Köster, M. Camacho-Gonzalez, 2015, The journal of physical chemistry. A.

Molecular graphs of Lin, Nan and Cun (n = 6–9) clusters from the density and the molecular electrostatic potential

P. Calaminici, A. Köster, G. Geudtner, 2015 .

On the ground state structure of neutral Cun (n = 12, 14, 16, 18, 20) clusters

P. Calaminici, J. Vásquez-Pérez, A. Köster, 2013 .

Double asymptotic expansion of three-center electronic repulsion integrals.

A. Köster, A. Álvarez-Ibarra, 2013, The Journal of chemical physics.

Robust and efficient density fitting.

Patrizia Calaminici, Gerald Geudtner, Andreas M Köster, 2009, The Journal of chemical physics.

Structural and Electronic Properties of Au and Au2 on an MgO(100) Surface: A DFT Cluster Embedding Approach

S. Khanna, A. Köster, J. Reveles, 2008 .

A hierarchical transition state search algorithm.

Andreas M Köster, Jorge M Del Campo, A. Köster, 2008, The Journal of chemical physics.

Auxiliary density perturbation theory.

A. Köster, R. Flores-Moreno, 2008, The Journal of chemical physics.

Density Functional Study of the Structure and Properties of Cu9 and Cu9(-) .

P. Calaminici, A. Köster, Z. Gómez‐Sandoval, 2007, Journal of chemical theory and computation.

Calculation of exchange-correlation potentials with auxiliary function densities.

Andreas M Köster, Jorge M Del Campo, J Ulises Reveles, 2004, The Journal of chemical physics.

Negative ion photoelectron spectra simulation of V3O from a density functional study

D. Salahub, P. Calaminici, A. Köster, 2003 .

Mechanism for large first hyperpolarizabilities of phosphonic acid stilbene derivatives

Patrizia Calaminici, Karl Jug, Andreas M. Köster, 2002, J. Comput. Chem..

Bonding in Nb3O, Nb3S and Nb3Se: A topological analysis of the electrostatic potential

D. Salahub, P. Calaminici, A. Köster, 2001 .

Interaction of Cr and Cr+ with NO: a density functional study

P. Calaminici, A. Köster, S. Mitchell, 1999 .

Long‐range interactions in embedded ionic cluster calculations

A. Köster, C. Quintanar, R. Caballero, 2004 .

Separation of σ and π energies

P. Calaminici, A. Köster, Z. Gómez‐Sandoval, 2005 .

Round Robin Study: Molecular Simulation of Thermodynamic Properties from Models with Internal Degrees of Freedom.

Hans Hasse, Kai Leonhard, Johannes Lenhard, 2017, Journal of chemical theory and computation.

Heat capacities from Born–Oppenheimer molecular dynamics simulations: Al27+ and Al28+

P. Calaminici, J. Vásquez-Pérez, A. Köster, 2013 .

Molecular graphs of Lin clusters (n=2-6) from the density and the molecular electrostatic potential

Patrizia Calaminici, Gerald Geudtner, Andreas M. Köster, 2007, J. Comput. Methods Sci. Eng..

Molecular Models for the Hydrogen Age: Hydrogen, Nitrogen, Oxygen, Argon, and Water

J. Vrabec, A. Köster, M. Thol, 2018 .

Charge sensitivity analysis of oxide catalysts: TiO2 (110) and (100) surface model clusters and H2O adsorption

T. Bredow, A. Köster, K. Jug, 1993 .

Liquid state isomorphism, Rosenfeld-Tarazona temperature scaling, and Riemannian thermodynamic geometry.

J. Vrabec, A. Köster, P. Mausbach, 2018, Physical review. E.

Comparative study of the Grüneisen parameter for 28 pure fluids.

J. Vrabec, A. Köster, M. Thol, 2016, The Journal of chemical physics.

Approximate molecular electrostatic potentials from semiempirical wavefunctions

A. Köster, K. Jug, M. Krack, 1997, J. Comput. Chem..

Multipole moment analysis for hydrides, fluorides, and lithium compounds of first- and second-row elements

A. Köster, K. Jug, 1993 .

Nonsymmetrical orthogonalization as a consequence of charge and moment conservation

A. Köster, K. Jug, 1992 .

Influence of thermostats on the calculations of heat capacities from Born‐Oppenheimer molecular dynamics simulations

P. Calaminici, J. Vásquez-Pérez, A. Köster, 2010 .

Active‐learning for global optimization of Ni‐Ceria nanoparticles: The case of Ce4−xNixO8−x (x = 1, 2, 3)

P. Calaminici, Jiří Hostaš, A. Köster, 2024, J. Comput. Chem..

Exchange-correlation kernel for perturbation dependent auxiliary functions in auxiliary density perturbation theory

P. Calaminici, A. Köster, R. Flores-Moreno, 2024, Journal of molecular modeling.

How important is the amount of exact exchange for spin-state energy ordering in DFT? Case study of molybdenum carbide cluster, Mo4C2.

D. Salahub, Jiří Hostaš, A. Köster, 2023, The Journal of chemical physics.