J. Hutter

发表

An efficient orbital transformation method for electronic structure calculations

J. VandeVondele, J. Hutter, 2003 .

Electronic structure optimization in plane-wave-based density functional calculations by direct inversion in the iterative subspace

M. Parrinello, H. Lüthi, J. Hutter, 1994 .

The nature of the hydrated excess proton in water

M. Parrinello, M. Tuckerman, D. Marx, 1999, Nature.

Integrating the Car–Parrinello equations. III. Techniques for ultrasoft pseudopotentials

M. Parrinello, M. Tuckerman, J. Hutter, 1995 .

Car-Parrinello molecular dynamics on massively parallel computers.

A. Curioni, J. Hutter, 2005, Chemphyschem : a European journal of chemical physics and physical chemistry.

Direct energy functional minimization under orthogonality constraints.

J. VandeVondele, J. Hutter, V. Weber, 2008, The Journal of chemical physics.

Double-Hybrid DFT Functionals for the Condensed Phase: Gaussian and Plane Waves Implementation and Evaluation

J. Hutter, Frederick Stein, V. Rybkin, 2020, Molecules.

MP2- and RPA-Based Ab Initio Molecular Dynamics and Monte Carlo Sampling

J. VandeVondele, M. D. Ben, J. Hutter, 2020, Handbook of Materials Modeling.

Forces and stress in second order Møller-Plesset perturbation theory for condensed phase systems within the resolution-of-identity Gaussian and plane waves approach.

J. VandeVondele, J. Hutter, Mauro Del Ben, 2015, The Journal of chemical physics.

Electron Correlation in the Condensed Phase from a Resolution of Identity Approach Based on the Gaussian and Plane Waves Scheme.

J. VandeVondele, J. Hutter, Mauro Del Ben, 2013, Journal of chemical theory and computation.

Second-Order Møller-Plesset Perturbation Theory in the Condensed Phase: An Efficient and Massively Parallel Gaussian and Plane Waves Approach.

J. VandeVondele, J. Hutter, Mauro Del Ben, 2012, Journal of chemical theory and computation.

Gaussian basis sets for accurate calculations on molecular systems in gas and condensed phases.

Joost VandeVondele, Jürg Hutter, J. VandeVondele, 2007, The Journal of chemical physics.

Isobaric-isothermal molecular dynamics simulations utilizing density functional theory: an assessment of the structure and density of water at near-ambient conditions.

Joost VandeVondele, Daniel Sebastiani, Jürg Hutter, 2009, The journal of physical chemistry. B.

Dielectric properties of water ice, the ice Ih/XI phase transition, and an assessment of density functional theory.

Joost VandeVondele, Jürg Hutter, Ben Slater, 2014, The journal of physical chemistry. B.

Auxiliary Density Matrix Methods for Hartree-Fock Exchange Calculations.

Joost VandeVondele, Manuel Guidon, Jürg Hutter, 2010, Journal of chemical theory and computation.

CO oxidation on Pt(111): An ab initio density functional theory study

Ali Alavi, Thierry Deutsch, Jürg Hutter, 1998 .

General and efficient algorithms for obtaining maximally localized Wannier functions

Michele Parrinello, Aldo H. Romero, Jürg Hutter, 2000 .

Semiempirical self-consistent polarization description of bulk water, the liquid-vapor interface, and cubic ice.

Teodoro Laino, Jürg Hutter, Christopher J Mundy, 2011, The journal of physical chemistry. A.

Simulation of Adsorption Processes at Metallic Interfaces: An Image Charge Augmented QM/MM Approach.

Marcella Iannuzzi, Dorothea Golze, Jürg Hutter, 2013, Journal of chemical theory and computation.

Excited state nuclear forces from the Tamm–Dancoff approximation to time-dependent density functional theory within the plane wave basis set framework

Jürg Hutter, J. Hutter, 2003 .

Ab Initio Molecular Dynamics: Computing properties

Jürg Hutter, Dominik Marx, D. Marx, 2009 .

The Gaussian and augmented-plane-wave density functional method for ab initio molecular dynamics simulations

Michele Parrinello, Jürg Hutter, M. Parrinello, 1999 .

Inner-shell spectroscopy by the Gaussian and augmented plane wave method.

Marcella Iannuzzi, Jürg Hutter, J. Hutter, 2007, Physical chemistry chemical physics : PCCP.

GW in the Gaussian and Plane Waves Scheme with Application to Linear Acenes.

Jürg Hutter, J. Hutter, J. Wilhelm, 2016, Journal of chemical theory and computation.

Impact of donor-acceptor functionalization on the properties of linearly π-conjugated oligomers: establishing quantitative relationships for the substituent and substituent cooperative effect based on quantum chemical calculations.

P. Limacher, H. Lüthi, J. Hutter, 2013, The Journal of organic chemistry.

Building Blocks for Two-Dimensional Metal–Organic Frameworks Confined at the Air–Water Interface: An Ab Initio Molecular Dynamics Study

J. Hutter, M. Iannuzzi, Ralph Koitz, 2015 .

Liquid Water through Density-Functional Molecular Dynamics: Plane-Wave vs Atomic-Orbital Basis Sets.

J. Hutter, A. Pasquarello, Giacomo Miceli, 2016, Journal of chemical theory and computation.

Car–Parrinello molecular dynamics

Jürg Hutter, J. Hutter, 2012 .

Isobaric-isothermal monte carlo simulations from first principles: application to liquid water at ambient conditions.

Joost VandeVondele, Fawzi Mohamed, Matthias Krack, 2004, Chemphyschem : a European journal of chemical physics and physical chemistry.

Non-innocent adsorption of Co-pyrphyrin on rutile(110).

J. Hutter, S. Luber, M. Iannuzzi, 2015, Physical chemistry chemical physics : PCCP.

Excited-State Properties and Dynamics

Dmitrij Rappoport, J. Hutter, 2012 .

CPMD: Car-Parrinello molecular dynamics

J. Hutter, M. Iannuzzi, 2005 .

Tracking environmental impacts in global product chains : – Rare Earth Metals and other critical metals used in the cleantech industry

J. Hutter, Iivo Vehviläinen, Jens Johansson, 2013 .

Control of molecular organization and energy level alignment by an electronically nanopatterned boron nitride template.

A. Seitsonen, J. Hutter, J. Barth, 2014, ACS nano.

Notes on "Ewald summation of electrostatic multipole interactions up to quadrupolar level" [J. Chem. Phys. 119, 7471 (2003)].

Teodoro Laino, Jürg Hutter, T. Laino, 2008, The Journal of chemical physics.

Optical properties of molecules in solution via hybrid TDDFT/MM simulations

J. Hutter, U. Rothlisberger, U. Röhrig, 2005 .

QM/MM Car-Parrinello molecular dynamics study of the solvent effects on the ground state and on the first excited singlet state of acetone in water.

A. Laio, J. VandeVondele, J. Hutter, 2003, Chemphyschem : a European journal of chemical physics and physical chemistry.

Density functional study of structure and bonding in lithium clusters Lin and their oxides LinO

R. O. Jones, J. Hutter, A. Lichtenstein, 1997 .

Endocyclic cleavage in glycosides with 2,3-trans cyclic protecting groups.

T. Laino, H. Lüthi, J. Hutter, 2011, Journal of the American Chemical Society.

Functionalization of CeO2(1 1 1) by Deposition of Small Ni Clusters: Effects on CO2 Adsorption and O Vacancy Formation

A. Seitsonen, J. Hutter, K. Hahn, 2015 .

The molecular structure of C6: A theoretical investigation

Hans Peter Lüthi, Jürg Hutter, H. Lüthi, 1994 .

Reversible switching of surface texture by hydrogen intercalation

J. Hutter, A. Winkler, T. Greber, 2009, 0911.1317.

Quantifying the hydration structure of sodium and potassium ions: taking additional steps on Jacob's Ladder.

M. Balasubramanian, J. Hutter, G. Schenter, 2019, Physical chemistry chemical physics : PCCP.

A hybrid method for solutes in complex solvents: Density functional theory combined with empirical force fields

Paul Tavan, Michele Parrinello, Jürg Hutter, 1999 .

Post-Synthesis Amine Borane Functionalization of a Metal-Organic Framework and Its Unusual Chemical Hydrogen Release Phenomenon.

A. Remhof, J. Hutter, A. Züttel, 2017, Chemistry.

From porphyrins to pyrphyrins: adsorption study and metalation of a molecular catalyst on Au(111).

J. Hutter, R. Alberto, M. Iannuzzi, 2016, Nanoscale.

Nonlocal van der Waals functionals: the case of rare-gas dimers and solids.

F. Tran, J. Hutter, Fabien Tran, 2013, The Journal of chemical physics.

Ab Initio Molecular Dynamics: Outlook

Jürg Hutter, Dominik Marx, D. Marx, 2009 .

Molecular dynamics in low-spin excited states

M. Parrinello, D. Marx, J. Hutter, 1998 .

A hybrid TDDFT/MM investigation of the optical properties of aminocoumarins in water and acetonitrile solution

J. Hutter, U. Rothlisberger, P. Carloni, 2003 .

Significant substituent effect on the anomerization of pyranosides: mechanism of anomerization and synthesis of a 1,2-cis glucosamine oligomer from the 1,2-trans anomer.

T. Laino, H. Lüthi, J. Hutter, 2014, Chemistry.

Describing the chemical bonding in C70 and C70O3 – A quantum chemical topology study

J. Hutter, C. Morrison, Z. Latajka, 2014 .

Towards a rational design of ruthenium CO2 hydrogenation catalysts by Ab initio metadynamics.

A. Urakawa, J. Hutter, A. Baiker, 2007, Chemistry.

A hybrid Gaussian and plane wave density functional scheme

Michele Parrinello, Jürg Hutter, M. Parrinello, 1997 .

Efficient Linear-Scaling Density Functional Theory for Molecular Systems.

Joost VandeVondele, Jürg Hutter, Rustam Z Khaliullin, 2013, Journal of chemical theory and computation.

Quickstep: Fast and accurate density functional calculations using a mixed Gaussian and plane waves approach

Michele Parrinello, Joost VandeVondele, Jürg Hutter, 2005, Comput. Phys. Commun..

Efficient and low-scaling linear-response time-dependent density functional theory implementation for core-level spectroscopy of large and periodic systems.

J. Hutter, Augustin Bussy, 2021, Physical chemistry chemical physics : PCCP.

A photochemical activation scheme of inert dinitrogen by dinuclear Ru(II) and Fe(II) complexes.

Barbara Kirchner, Markus Reiher, Jürg Hutter, 2004, Chemistry.

Boron nitride on Cu(111): an electronically corrugated monolayer.

Marcella Iannuzzi, Jürg Hutter, A. Seitsonen, 2012, Nano letters.

CP2K: An electronic structure and molecular dynamics software package - Quickstep: Efficient and accurate electronic structure calculations.

Christian Plessl, Alfio Lazzaro, Joost VandeVondele, 2020, The Journal of chemical physics.

Car-Parrinello Molecular Dynamics Simulations of CaCl2 Aqueous Solutions.

P. Hünenberger, J. Hutter, T. Todorova, 2008, Journal of chemical theory and computation.

DENSITY FUNCTIONAL THEORY-BASED MOLECULAR DYNAMICS SIMULATION OF ACID-CATALYZED CHEMICAL REACTIONS IN LIQUID TRIOXANE

Alessandro Curioni, Michiel Sprik, Michele Parrinello, 1997 .

Molecular dynamics simulation of liquid water: hybrid density functionals.

Teodora Todorova, Jürg Hutter, Christopher J Mundy, 2006, The journal of physical chemistry. B.

Computational investigation and design of cobalt aqua complexes for homogeneous water oxidation

J. Hutter, G. Patzke, S. Luber, 2016 .

Structural and electronic properties of Co-corrole, Co-corrin, and Co-porphyrin.

M. Parrinello, J. Hutter, C. Rovira, 2001, Inorganic chemistry.

Low‐Barrier Pathway for endo‐Cleavage Induced Anomerization of Pyranosides with N‐Benzyl‐2,3‐trans‐oxazolidinone Groups

H. Lüthi, J. Hutter, Yukishige Ito, 2009 .

Car–Parrinello molecular dynamics simulation of the hydrated calcium ion

Jürg Hutter, Gábor Pálinkás, J. Hutter, 2002 .

Ab initio CI calculation of the electronic states of HOOH : oscillator strengths and optical rotatory strengths

H. Lüthi, J. Hutter, T. Ha, 1991 .

Ab Initio Molecular Dynamics: Basic Theory and Advanced Methods

Jürg Hutter, Dominik Marx, D. Marx, 2009 .

Ab initio molecular dynamics simulation of methanol adsorbed in chabazite

J. Hutter, J. Sauer, F. Haase, 1997 .

Ab initio molecular dynamics simulation of liquid water: Comparison of three gradient‐corrected density functionals

Michiel Sprik, Michele Parrinello, Jürg Hutter, 1996 .

The structure of a DMSO-water mixture from Car-Parrinello simulations

J. Hutter, B. Kirchner, 2002 .

Time dependent density functional theory study of charge-transfer and intramolecular electronic excitations in acetone–water systems

Michiel Sprik, Jürg Hutter, Leonardo Bernasconi, 2003 .

HYDROPHOBIC HYDRATION FROM CAR–PARRINELLO SIMULATIONS

J. Hutter, B. Kirchner, C. Mundy, 2004 .

Equilibrium Geometries and Electronic Structure of Iron−Porphyrin Complexes: A Density Functional Study

Michele Parrinello, Jürg Hutter, M. Parrinello, 1997 .

Beyond isotropic tumbling models: nuclear spin relaxation in liquids from first principles.

Daniel Sebastiani, Jürg Hutter, J. Hutter, 2008, Chemphyschem : a European journal of chemical physics and physical chemistry.

Excited state geometries within time-dependent and restricted open-shell density functional theories

J. Hutter, D. Laikov, M. Odelius, 2003 .

Classical polarizable force fields parametrized from ab initio calculations

M. Parrinello, J. Hutter, C. Mundy, 2002 .

Site-selective Dehalogenation and Ullmann-type Coupling of Polycyclic Hydrocarbons on a Metal-supported Atomically Thin Insulator

A. Seitsonen, J. Hutter, K. Müllen, 2017 .

Dehalogenation and coupling of a polycyclic hydrocarbon on an atomically thin insulator.

A. Seitsonen, J. Hutter, K. Müllen, 2014, ACS nano.

Hexagonal boron nitride on transition metal surfaces

A. Seitsonen, J. Hutter, Yun Ding, 2013, Theoretical Chemistry Accounts.

Probing the structural and dynamical properties of liquid water with models including non-local electron correlation.

J. VandeVondele, J. Hutter, Mauro Del Ben, 2015, The Journal of chemical physics.

Correction to "Bulk Liquid Water at Ambient Temperature and Pressure from MP2 Theory".

J. VandeVondele, J. Hutter, Mauro Del Ben, 2013, The journal of physical chemistry letters.

The influence of temperature and density functional models in ab initio molecular dynamics simulation of liquid water.

Joost VandeVondele, Michiel Sprik, Fawzi Mohamed, 2005, The Journal of chemical physics.

Toward a Monte Carlo program for simulating vapor-liquid phase equilibria from first principles

Michele Parrinello, Matthew J. McGrath, J. Ilja Siepmann, 2004, Comput. Phys. Commun..

Real-world predictions from ab initio molecular dynamics simulations.

Barbara Kirchner, Jürg Hutter, J. Hutter, 2012, Topics in current chemistry.

Stable and tunable phosphonic acid dipole layer for band edge engineering of photoelectrochemical and photovoltaic heterojunction devices

J. Hutter, T. Musso, W. Cui, 2019, Energy & Environmental Science.

Accurate Hartree-Fock energy of extended systems using large Gaussian basis sets

Joost VandeVondele, Manuel Guidon, Gustavo E. Scuseria, 2009, 0908.1340.

Periodic GW calculations in the Gaussian and plane-waves scheme

Jürg Hutter, J. Hutter, J. Wilhelm, 2017 .

Large-Scale Cubic-Scaling Random Phase Approximation Correlation Energy Calculations Using a Gaussian Basis.

Patrick Seewald, Jürg Hutter, J. Hutter, 2016, Journal of chemical theory and computation.

Nonlinear optical properties of organic molecules: a theoretical study with semi-empirical methods

J. Hutter, G. Wagnière, 1988 .

Quantifying the hydration structure of sodium and potassium ions: taking additional steps on Jacob’s Ladder

M. D. Ben, J. Hutter, G. Schenter, 2019 .

Atomistic simulations of a solid/liquid interface: a combined force field and first principles approach to the structure and dynamics of acetonitrile near an anatase surface

Jürg Hutter, J. VandeVondele, J. Hutter, 2008, Journal of physics. Condensed matter : an Institute of Physics journal.

A smooth script-l1-norm sparseness function for orbital based linear scaling total energy minimization.

J. Hutter, V. Weber, 2008, The Journal of chemical physics.

Solvent effects on electronic properties from Wannier functions in a dimethyl sulfoxide/water mixture.

Barbara Kirchner, Jürg Hutter, J. Hutter, 2004, The Journal of chemical physics.

Linear Scaling Self-Consistent Field Calculations with Millions of Atoms in the Condensed Phase.

Joost VandeVondele, Urban Borštnik, Jürg Hutter, 2012, Journal of chemical theory and computation.

Extracting elements of molecular structure from the all-particle wave function.

J. Hutter, M. Reiher, E. Mátyus, 2011, The Journal of chemical physics.

Thermal effects on CH3NH3PbI3 perovskite from Ab initio molecular dynamics simulations

Jürg Hutter, Ali Kachmar, Marcelo A. Carignano, 2015 .

Robust Periodic Hartree-Fock Exchange for Large-Scale Simulations Using Gaussian Basis Sets.

Joost VandeVondele, Manuel Guidon, Jürg Hutter, 2009, Journal of chemical theory and computation.

Local Disorder in Lithium Imide from Density Functional Simulation and NMR Spectroscopy

Marcella Iannuzzi, Daniel Sebastiani, Jürg Hutter, 2012 .

A QM/MM investigation of thymine dimer radical anion splitting catalyzed by DNA photolyase.

Ursula Rothlisberger, Teodoro Laino, Jürg Hutter, 2009, Chemphyschem : a European journal of chemical physics and physical chemistry.

Computational study of thymine dimer radical anion splitting in the self-repair process of duplex DNA.

Ivano Tavernelli, Ursula Rothlisberger, Teodoro Laino, 2008, Journal of the American Chemical Society.

Hartree–Fock exchange in time dependent density functional theory: application to charge transfer excitations in solvated molecular systems

Michiel Sprik, Jürg Hutter, Leonardo Bernasconi, 2004 .

Synthesis and hydrogen adsorption properties of internally polarized 2,6-azulenedicarboxylate based metal–organic frameworks

J. Hutter, H. Furukawa, Samir Barman, 2014 .

Toward GW Calculations on Thousands of Atoms.

Dorothea Golze, Jürg Hutter, Leopold Talirz, 2018, The journal of physical chemistry letters.

Site-selective adsorption of phthalocyanine on h-BN/Rh(111) nanomesh.

F. Tran, J. Hutter, R. Widmer, 2014, Physical chemistry chemical physics : PCCP.

Nanotexture switching of single-layer hexagonal boron nitride on rhodium by intercalation of hydrogen atoms.

Marcella Iannuzzi, Jürg Hutter, Haifeng Ma, 2010, Angewandte Chemie.

Ab initio molecular dynamics using hybrid density functionals.

Joost VandeVondele, Manuel Guidon, Jürg Hutter, 2008, The Journal of chemical physics.

Density functional study of small aqueous Be2+ clusters

M. Parrinello, D. Marx, J. Hutter, 1995 .

Enabling simulation at the fifth rung of DFT: Large scale RPA calculations with excellent time to solution

Peter Messmer, Joost VandeVondele, Jürg Hutter, 2015, Comput. Phys. Commun..

Raman spectra from ab initio molecular dynamics and its application to liquid S-methyloxirane.

Marcella Iannuzzi, Jürg Hutter, Sandra Luber, 2014, The Journal of chemical physics.

Insight into (Co)Pyrphyrin Adsorption on Au(111): Effects of Herringbone Reconstruction and Dynamics of Metalation

J. Hutter, M. Iannuzzi, Yeliz Gurdal, 2017 .

Fast evaluation of solid harmonic Gaussian integrals for local resolution-of-the-identity methods and range-separated hybrid functionals.

Marcella Iannuzzi, Dorothea Golze, Jürg Hutter, 2017, The Journal of chemical physics.

THE MOLECULAR AND ELECTRONIC STRUCTURE OF S-TETRAZINE IN THE GROUND AND FIRST EXCITED STATE : A THEORETICAL INVESTIGATION

Hans Peter Lüthi, Jürg Hutter, Martin Schütz, 1995 .

A density-functional approach to polarizable models: a Kim-Gordon response density interaction potential for molecular simulations.

J. Hutter, C. Mundy, G. Tabacchi, 2005, The Journal of chemical physics.

Mass density fluctuations in quantum and classical descriptions of liquid water.

J. Hutter, G. Schenter, Yannick Misteli, 2017, The Journal of chemical physics.

STRUCTURE AND BONDING IN CISPLATIN AND OTHER PT(II) COMPLEXES

M. Parrinello, A. Curioni, P. Giannozzi, 1995 .

First-Principles Simulations of an Aqueous CO/Pt(111) Interface

Marcella Iannuzzi, Jürg Hutter, J. Hutter, 2018, The Journal of Physical Chemistry C.

Large Scale Density Functional Calculations

J. Hutter, 2004 .

Time and Length Scales in ab initio Molecular Dynamics

J. Hutter, U. Rothlisberger, M. Sprik, 2002 .

Magnetic linear response properties calculations with the Gaussian and augmented-plane-wave method.

Michel Waroquier, Marcella Iannuzzi, Valéry Weber, 2009, The Journal of chemical physics.

Nano-ice on boron nitride nanomesh: accessing proton disorder.

Marcella Iannuzzi, Jürg Hutter, Yun Ding, 2010, Chemphyschem : a European journal of chemical physics and physical chemistry.

Computing the Kirkwood g-Factor by Combining Constant Maxwell Electric Field and Electric Displacement Simulations: Application to the Dielectric Constant of Liquid Water.

J. Hutter, Chao Zhang, M. Sprik, 2016, The journal of physical chemistry letters.

Ab initio analysis of proton transfer dynamics in (H2O)3H

Christoph Dellago, Michele Parrinello, David Chandler, 2000 .

Ab initio analysis of proton transfer dynamics in H O H 2 3

C. Dellago, D. Chandler, J. Hutter, 2000 .

Density functional embedding for molecular systems

Marcella Iannuzzi, Barbara Kirchner, Jürg Hutter, 2006 .

Local Fitting of the Kohn-Sham Density in a Gaussian and Plane Waves Scheme for Large-Scale Density Functional Theory Simulations.

Marcella Iannuzzi, Dorothea Golze, Jürg Hutter, 2017, Journal of chemical theory and computation.

An atomistic picture of the regeneration process in dye sensitized solar cells

Atsushi Urakawa, Jürg Hutter, Alfons Baiker, 2010, Proceedings of the National Academy of Sciences.

A First Principles Investigation of the Structure of a Bacteriochlorophyll Crystal

M. Parrinello, J. Hutter, M. Marchi, 1996 .

Nonempirical Calculations of a Hydrated RNA Duplex

Michele Parrinello, Paolo Carloni, Jürg Hutter, 1996 .

Dual-level parallelism for ab initio molecular dynamics: Reaching teraflop performance with the CPMD code

Alessandro Curioni, Jürg Hutter, A. Curioni, 2005, Parallel Comput..

Wetting of water on hexagonal boron nitride@Rh(111): a QM/MM model based on atomic charges derived for nano-structured substrates.

Marcella Iannuzzi, Dorothea Golze, Jürg Hutter, 2015, Physical chemistry chemical physics : PCCP.

Sparse matrix multiplication: The distributed block-compressed sparse row library

Joost VandeVondele, Jürg Hutter, Urban Borstnik, 2014, Parallel Comput..

Simulating fluid-phase equilibria of water from first principles.

Fawzi Mohamed, Matthias Krack, Jürg Hutter, 2006, The journal of physical chemistry. A.

Protonation-Dependent Binding of Ruthenium Bipyridyl Complexes to the Anatase(101) Surface

Joost VandeVondele, Atsushi Urakawa, Jürg Hutter, 2010 .

On the emergence of molecular structure

J. Hutter, M. Reiher, E. Mátyus, 2011 .

Modelling electrochemical systems with finite field molecular dynamics

J. Hutter, Chao Zhang, M. Sprik, 2020, Journal of Physics: Energy.

s-Tetrazine in aqueous solution: A density functional study of hydrogen bonding and electronic excitations

J. Hutter, B. Kirchner, M. Odelius, 2004 .

Response Function Basis Sets: Application to Density Functional Calculations

M. Parrinello, J. Hutter, P. Ballone, 1996 .

Ab Initio Molecular Dynamics: Applications

D. Marx, J. Hutter, 2009 .

Computational approaches to activity in rhodium-catalysed hydroformylation.

J. Hutter, D. Gleich, 2004, Chemistry.

Investigation of Boron Nitride Nanomesh Interacting with Water

Marcella Iannuzzi, Jürg Hutter, Yun Ding, 2011 .

Chiral distortion of confined ice oligomers (N = 5,6).

Marcella Iannuzzi, Jürg Hutter, Yun Ding, 2012, Langmuir : the ACS journal of surfaces and colloids.

A Scheme for the Evaluation of Electron Delocalization and Conjugation Efficiency in Linearly π-Conjugated Systems.

P. Limacher, H. Lüthi, J. Hutter, 2009, Journal of chemical theory and computation.

Increasing the Efficiency of Sparse Matrix-Matrix Multiplication with a 2.5D Algorithm and One-Sided MPI

Alfio Lazzaro, Joost VandeVondele, Jürg Hutter, 2017, PASC.

The impact of metalation on adsorption geometry, electronic level alignment and UV-stability of organic macrocycles on TiO2(110).

J. Hutter, R. Alberto, D. Leuenberger, 2017, Nanoscale.

Dividing a complex reaction involving a hypervalent iodine reagent into three limiting mechanisms by ab initio molecular dynamics

Jürg Hutter, Marcella Iannuzzi, Hans Peter Lüthi, 2015, J. Comput. Chem..

Carboplatin versus cisplatin: density functional approach to their molecular properties

M. Parrinello, W. Andreoni, J. Hutter, 1995 .

A comparative study of O2, CO, and NO binding to iron–porphyrin

Michele Parrinello, Jürg Hutter, M. Parrinello, 1998 .

Thermal effects on CH$_3$NH$_3$PbI$_3$ perovskite from ab-initio molecular dynamics simulations

Ali Kachmar, Marcelo A. Carignano, Jurg Hutter, 2014, 1409.6842.

Formation and properties of a terpyridine-based 2D MOF on the surface of water

J. Hutter, M. Iannuzzi, Ralph Koitz, 2016 .

Porting of the DBCSR Library for Sparse Matrix-Matrix Multiplications to Intel Xeon Phi Systems pdf

Alfio Lazzaro, Jürg Hutter, Iain Bethune, 2017, PARCO.

Moiré beatings in graphene on Ru(0001)

O. Bunk, Yi Zhang, Haitao Zhou, 2013 .

Dehalogenation and coupling of a polycyclic hydrocarbon on an atomically thin insulator

A. Seitsonen, J. Hutter, K. Müllen, 2019 .

Site-selective Dehalogenation and Ullmann-type Coupling of Polycyclic Hydrocarbons on a Metal-supported Atomically Thin Insulator

A. Seitsonen, J. Hutter, K. Müllen, 2018 .

Comparative study of the nature of chemical bonding of corrugated graphene on Ru(0001) and Rh(111) by electronic structure calculations

Marcella Iannuzzi, Jürg Hutter, J. Hutter, 2011 .

Third-order methods for molecular geometry optimizations

Hans Peter Lüthi, T. H. Fischer, T. Fischer, 1993 .

Ab Initio Molecular Dynamics: Basic Theory and Advanced Methods

D. Marx, J. Hutter, 2009 .

Ab initio molecular dynamics using hybrid density functionals.

J. VandeVondele, J. Hutter, M. Guidon, 2008, The Journal of chemical physics.

Auxiliary Density Matrix Methods for Hartree-Fock Exchange Calculations.

J. VandeVondele, J. Hutter, M. Guidon, 2010, Journal of chemical theory and computation.

Non-innocent adsorption of Co-pyrphyrin on rutile(110).

J. Hutter, S. Luber, M. Iannuzzi, 2015, Physical chemistry chemical physics : PCCP.

Coupling of Surface Chemistry and Electric Double Layer at TiO2 Electrochemical Interfaces.

J. Hutter, Chao Zhang, M. Sprik, 2019, The journal of physical chemistry letters.

Erratum: “Nonlocal van der Waals functionals: The case of rare-gas dimers and solids” [J. Chem. Phys. 138, 204103 (2013)]

J. Hutter, Fabien Tran, 2013 .

GPU‐Accelerated Sparse Matrix–Matrix Multiplication for Linear Scaling Density Functional Theory

Peter Messmer, Joost VandeVondele, Jürg Hutter, 2016 .

Large-Scale Computation of Nuclear Magnetic Resonance Shifts for Paramagnetic Solids Using CP2K.

Marcella Iannuzzi, Martin Kaupp, Jürg Hutter, 2018, Journal of chemical theory and computation.

Beyond isotropic tumbling models: nuclear spin relaxation in liquids from first principles.

J. Hutter, H. Spiess, D. Sebastiani, 2008, Chemphyschem : a European journal of chemical physics and physical chemistry.

Computing the Kirkwood g-Factor by Combining Constant Maxwell Electric Field and Electric Displacement Simulations: Application to the Dielectric Constant of Liquid Water.

J. Hutter, Chao Zhang, M. Sprik, 2016, The journal of physical chemistry letters.

Autodissociation of a water molecule in liquid water

C. Dellago, M. Parrinello, D. Chandler, 2000 .

CP2K: An electronic structure and molecular dynamics software package - Quickstep: Efficient and accurate electronic structure calculations.

Rustam Z. Khaliullin, Alice Shoshana Jakobovits, T. Laino, 2020, The Journal of chemical physics.

Ground and excited state density functional calculations with the Gaussian and augmented-plane-wave method

Marcella Iannuzzi, Jürg Hutter, Thomas Chassaing, 2005 .

Porting of the DBCSR Library for Sparse Matrix-Matrix Multiplications to Intel Xeon Phi Systems

J. Hutter, Hans Pabst, Andreas Glöss, 2017, PARCO.

Structural and electronic properties of a large-scale Moiré pattern of hexagonal boron nitride on Cu(111) studied with density functional theory.

A. Seitsonen, J. Hutter, M. Iannuzzi, 2013, Nanoscale.