Citation Impact
Citing Papers
The generation of possible crystal structures of primary amides
1983
Magnesium-cationic Dummy Atom Molecules Enhance Representation of DNA Polymerase β in Molecular Dynamics Simulations: Improved Accuracy in Studies of Structural Features and Mutational Effects
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Antiferromagnetic spintronics
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The Influence of Constitutional Isomerism and Change on Molecular Recognition Processes
2004 StandoutNobel
Characterization of the Monovalent Ion Position and Hydrogen‐Bond Network in Guanine Quartets by DFT Calculations of NMR Parameters
2005
Cryo‐electron microscopy of vitreous sections
2004 StandoutNobel
Class IV charge models: A new semiempirical approach in quantum chemistry
1995
Energies, structures, and electronic properties of molecules in solution with the C‐PCM solvation model
2003 Standout
Emergent phenomena at oxide interfaces
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Perpendicular switching of a single ferromagnetic layer induced by in-plane current injection
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Quadruplex DNA: sequence, topology and structure
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Evaluation of Solvent Effects in Isotropic and Anisotropic Dielectrics and in Ionic Solutions with a Unified Integral Equation Method: Theoretical Bases, Computational Implementation, and Numerical Applications
1997 Standout
Spin glasses: Experimental facts, theoretical concepts, and open questions
1986 Standout
Calculations of Hydration Entropies of Hydrophobic, Polar, and Ionic Solutes in the Framework of the Langevin Dipoles Solvation Model
1999 StandoutNobel
Continuous surface charge polarizable continuum models of solvation. I. General formalism
2010 Standout
Ab Initio Frozen Density Functional Calculations of Proton Transfer Reactions in Solution
1996 StandoutNobel
Evidence for reversible control of magnetization in a ferromagnetic material by means of spin–orbit magnetic field
2009
Time-dependent density functional theory for molecules in liquid solutions
2001 Standout
How does basis set superposition error change the potential surfaces for hydrogen-bonded dimers?
1996 Standout
Magnetic properties and hyperfine interactions in amorphous Fe-Zr alloys
1984
Phosphate Ester Hydrolysis in Aqueous Solution: Associative versus Dissociative Mechanisms
1998 StandoutNobel
1991 Standout
Rotational state distributions of NO molecules after interaction with germanium surfaces
1985 StandoutNobel
Representation of the molecular electrostatic potential by atomic multipole and bond dipole models
1988
Classical Electrostatics in Biology and Chemistry
1995 StandoutScience
Thermoelectric power in single-layer copper oxides
1995 StandoutNobel
Heterogeneous electronic structure inCaVO 3
1996 StandoutNobel
5 7Fe Mössbauer spectroscopy study of the magnetic properties of R2Fe14B compounds (R=Ce, Nd, Gd, Y)
1985
A new definition of cavities for the computation of solvation free energies by the polarizable continuum model
1997 Standout
Noncovalent Interactions: A Challenge for Experiment and Theory
1999 Standout
Implicit Solvation Models: Equilibria, Structure, Spectra, and Dynamics
1999 Standout
Continuum and Dipole-Lattice Models of Solvation
1997 StandoutNobel
Dynamics of NO Molecular-Beam Scattering from a Ge Surface
1986 StandoutNobel
A new integral equation formalism for the polarizable continuum model: Theoretical background and applications to isotropic and anisotropic dielectrics
1997 Standout
On the Reactivity of Phosphate Monoester Dianions in Aqueous Solution: Brønsted Linear Free-Energy Relationships Do Not Have an Unique Mechanistic Interpretation
1998 StandoutNobel
Charge fluctuations and an ionic–covalent transition in La2–xSrxCuO4
1991 StandoutNobel
Continuum solvation models: A new approach to the problem of solute’s charge distribution and cavity boundaries
1997 Standout
Antiferromagnetic spintronics
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New developments in the polarizable continuum model for quantum mechanical and classical calculations on molecules in solution
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Spin Hall effects
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Monomer geometry relaxation and the basis set superposition error
1992
Electrostatic interaction of a solute with a continuum. A direct utilizaion of AB initio molecular potentials for the prevision of solvent effects
1981 Standout
Computing molecular electrostatic potentials with the PRISM algorithm
1993 StandoutNobel
Alanyl dipeptide potential‐derived net atomic charges and bond dipoles, and their variation with molecular conformation
1990
The electron transport properties of metallic glasses
1988
Molecular conformation and biological activity of central nervous system active drugs
1982
The Combinatorial Synthesis of Bicyclic Privileged Structures or Privileged Substructures
2003 Standout
Intermolecular interactions in crystals of carboxylic acids
1979
Local environment effects on the magnetic state of Fe in amorphous Cu0.6Zr0.4−xFex alloys
1983
Direct inelastic scattering of nitric oxide from clean Ag(111): Rotational and fine structure distributions
1983
Ab Initio Evaluation of the Free Energy Surfaces for the General Base/Acid Catalyzed Thiolysis of Formamide and the Hydrolysis of Methyl Thiolformate: A Reference Solution Reaction for Studies of Cysteine Proteases
2001 StandoutNobel
Langevin Dipoles Model for ab Initio Calculations of Chemical Processes in Solution: Parametrization and Application to Hydration Free Energies of Neutral and Ionic Solutes and Conformational Analysis in Aqueous Solution
1997 StandoutNobel
Superconductivity in iron compounds
2011 Standout
Origin of the Catalytic Power of Acetylcholinesterase: Computer Simulation Studies
1998 StandoutNobel
Spin-density-wave antiferromagnetism in chromium alloys
1994
Rotational and electronic relaxation in pulsed supersonic beams of NO seeded in He and Ar
1984
Quantum Mechanical Continuum Solvation Models
2005 Standout
A Fundamental Assumption about OH- Attack in Phosphate Ester Hydrolysis Is Not Fully Justified
1997 StandoutNobel
Dynamics of simple gas–surface interaction. II. Rotationally inelastic collisions at rigid and moving surfaces
1985 StandoutNobel
AMORPHOUS WATER
2004
Conformational Flexibility of Phosphate, Phosphonate, and Phosphorothioate Methyl Esters in Aqueous Solution
1998 StandoutNobel
Encoding and decoding hydrogen-bond patterns of organic compounds
1990 Standout
On the importance of the fragment relaxation energy terms in the estimation of the basis set superposition error correction to the intermolecular interaction energy
1996
Determining atom‐centered monopoles from molecular electrostatic potentials. The need for high sampling density in formamide conformational analysis
1990 Standout
Superconductivity in the PbO-type structure α-FeSe
2008 Standout
The direct reaction field hamiltonian: Analysis of the dispersion term and application to the water dimer
1982
Thermodynamic Parameters for Stacking and Hydrogen Bonding of Nucleic Acid Bases in Aqueous Solution: Ab Initio/Langevin Dipoles Study
1999 StandoutNobel
Universal Solvation Model Based on Solute Electron Density and on a Continuum Model of the Solvent Defined by the Bulk Dielectric Constant and Atomic Surface Tensions
2009 Standout
COMPASS: An ab Initio Force-Field Optimized for Condensed-Phase ApplicationsOverview with Details on Alkane and Benzene Compounds
1998 Standout
Works of P. Smit being referenced
Electrical resistivity of dilute (Cr1−xAlx)95Mo5 alloys
1987
Intermolecular interactions in crystals of carboxylic acids
1979
On magnetic transitions in dilute Cr-Ga and Cr-Ge alloys
1988
Electrical resistivity studies on a Cr+0.3 at.% Ru alloy single crystal
1993
Magnetic phase diagram of (Cr1-xMox)0.986Si0.014
1990
The crystal and molecular structure of 5-ethyl-5-(l,3-dimethylbutyl)barbituric acid (α-methylamobarbital)
1974
1997
Magnetic phase diagram of (Cr0.97Mo0.03)1-xSix
1989
On the role of the distortion energy in the a b i n i t i o calculated dimerization energy of formic acid
1978
An investigation of the electrostatic energy in the formic acid crystal, using multipole and point-charge lattice sums
1977
Effects of sample preparation on the behaviour of the electrical resistivity at the magnetic transitions in dilute CrGa and CrGe alloys
1988
Intermolecular interactions in crystals of carboxylic acids. IV. Empirical interatomic potential functions
1978
Depth-selective57Fe m�ssbauer spectroscopy: An alternative
1982
Changes in magnetic properties upon H2 absorption in various 3d intermetallic compounds
1980
The disappearance of antiferromagnetism in the dilute Cr-Al system on the addition of Mo
1986
Could acetic acid crystallize as dimers?
1977
Magnetoelasticity of dilute Cr-Si alloy single crystals
1993
Magnetic and electrical transport properties of amorphous Zr-Fe alloys
1981