 |
|
||||||||||
ETH Zurich
- Nanoscale Simulations - Publications
!!! Dieses Dokument stammt aus dem ETH Web-Archiv und wird nicht mehr gepflegt !!!
!!! This document is stored in the ETH Web archive and is no longer maintained !!!
!!! This document is stored in the ETH Web archive and is no longer maintained !!!
Publications
Preprints can be obtained from Joost VandeVondele if needed.
ASAP or submitted papers and manuscripts in preparation
| A) |
Fetisov, EO; Kuo, I-FW; Knight, C; VandeVondele, J; Van Voorhis, T; Siepmann, JI.; 2016 First-Principles Monte Carlo Simulations of Reaction Equilibria in Compressed Vapors ACS CENTRAL SCIENCE : ASAP |
| B) |
Karim, W; Spreafico C; Kleibert A; Gobrecht J; VandeVondele J; Ekinci Y; van Bokhoven JA; 2016 Catalyst support effects on hydrogen spillover, accepted. |
|
C) |
Andermatt S; Cha J; Schiffmann F; VandeVondele J; 2016 Combining Linear-Scaling DFT with Subsystem DFT in Born-Oppenheimer and Ehrenfest Molecular Dynamics SImulations: From Molecules to a Virus in Solution. JOURNAL OF CHEMICAL THEORY AND COMPUTATION : ASAP |
Published journal papers
|
88) |
Rybkin V; VandeVondele J; 2016 Spin-unrestricted Second-Order Moller-Plesset (MP2) Forces for the Condensed Phase: from Molecular Radicals to F-Centers in Solids JOURNAL OF CHEMICAL THEORY AND COMPUTATION 12(5): 2214-2223 |
| 87) |
Cheng J; VandeVondele J; 2016 Calculation of Electrochemical Energy Levels in Water Using the Random Phase Approximation and a Double Hybrid Functional PHYSICAL REVIEW LETTERS 116: 086402 |
|
86) |
Kapil V; VandeVondele J; Ceriotti M ; 2016 Accurate molecular dynamics and nuclear quantum effects at low cost by combining multiple steps in real and imaginary time: using density functional theory to accelerate wavefunction methods JOURNAL OF CHEMICAL PHYSICS 144: 054111 |
|
85) |
Bani-Hashemian MH; Brück S; Luisier M; VandeVondele J; 2016 A generalized Poisson Solver for First-Principles Device Simulations JOURNAL OF CHEMICAL PHYSICS 144: 044113 |
|
84) |
[Gordon Bell Finalist] Calderara M, Brück S, Pedersen A, Bani-Hashemian MH, VandeVondele J, Luisier M; 2015 Pushing back the Limit of Ab-initio Quantum Transport Simulations on Hybrid Supercomputers Proceedings of the International Conference for High Performance Computing, Networking, Storage and Analysis, SC' 15, 3 |
|
83) |
Serrano G; Bonanni B; Di Giovannantonio M; Kosmala T; Schmid M; Diebold U; Di Carlo A: Cheng J; VandeVondele J; Wandelt K; Goletti C Molecular Ordering at the Interface Between Liquid Water and TiO2 Rutile (110). ADVANCED MATERIALS INTERFACES 2(17): 1500246 |
| 82) |
Cheng J; Liu X; VandeVondele J; Sprik M; 2015 Reductive Hydrogenation of the Aqueous Rutile TiO2(110) Surface ELECTROCHIMICA ACTA 179: 658-667 |
| 81) |
Del Ben M; Hutter J; VandeVondele J; 2015 Forces and Stress in Second Order Moller-Plesset Perturbation theory for condensed phase systems within the resolution-of-identity Gaussian and plane waves approach. JOURNAL OF CHEMICAL PHYSICS 143(10): 102803 |
| 80) |
Del Ben M; Hutter J; VandeVondele J; 2015 Probing the Structural and Dynamical Properties of Liquid Water with models including non-local electron correlation. JOURNAL OF CHEMICAL PHYSICS 143(5): 054506 |
|
79) |
Spreafico C; VandeVondele J; 2015 Excess electrons and interstitial Li atoms in TiO2 anatase: properties of the (101) interface JOURNAL OF PHYSICAL CHEMISTRY C 119(27): 15009-15018 |
|
78) |
Schiffmann F; VandeVondele J; 2015 Efficient preconditioning of the electronic structure problem in large scale ab initio molecular dynamics simulations. JOURNAL OF CHEMICAL PHYSICS 142(24): 244117 |
|
77) |
Del Ben M; Schütt O; Wentz T; Messmer P; Hutter J; VandeVondele J; 2014 Enabling Simulation at the Fifth Rung of DFT: Large Scale RPA Calculations with Excellent Time to Solution. COMPUTER PHYSICS COMMUNICATIONS 187: 120-129 |
|
76) |
Brück S; Calderara M; Bani-Hashemian M.H. ; VandeVondele J; Luisier M; 2014 Towards ab-initio simulations of nanowire field-effect transistors 2014 INTERNATIONAL WORKSHOP ON COMPUTATIONAL ELECTRONICS (IWCE) |
|
75) |
Cheng J; Liu X; VandeVondele J; Sulpizi M; Sprik M; 2014 Redox potentials and acidity constants from density functional theory based molecular dynamics ACCOUNTS OF CHEMICAL RESEARCH 47(12): 3522-3529 |
|
74) |
Del Ben M; VandeVondele J; Slater B; 2014 Periodic MP2, RPA and boundary condition assessment of hydrogen ordering in ice XV JOURNAL OF PHYSICAL CHEMISTRY LETTERS 5(23): 4122-4128 |
|
73) |
Spreafico C; VandeVondele J; 2014 The Nature of Excess Electrons in Anatase and Rutile from hybrid DFT and RPA PHYSICAL CHEMISTRY AND CHEMICAL PHYSICS 16: 26144-26152 |
| 72) |
[frontispiece] Cheng J; Liu X; Kattirtzi J; VandeVondele J; Sprik M; 2014 Aligning electronic and protonic energy levels of proton coupled electron transfer in water oxidation on aqueous TiO2. ANGEWANDTE CHEMIE INTERNATIONAL EDITION 53(45): 12046-12050 |
| 71) |
Del Ben M; Schönherr M; Hutter J; VandeVondele J; 2014 Correction to "Bulk Liquid water at ambient temperature and pressure from MP2 theory." JOURNAL OF PHYSICAL CHEMISTRY LETTERS 5(17): 3066-3067 |
|
70) |
[C&EN highlight]
Zheng Z; Opilik Lothar; Schiffmann F; Liu W; Bergamini G; Ceroni P; Lee
LT; Schütz A; Sakamoto J; Zenobi R; VandeVondele J; Schlüter AD; 2014 Synthesis of two-dimensional analogues of copolymers by site-to-site transmetallation of organometallic monolayer sheets JOURNAL OF THE AMERICAN CHEMICAL SOCIETY 136(16): 6103-6110 |
| 69) |
Borstnik U; VandeVondele J; Weber V; Hutter J; 2014 Sparse Matrix Multiplication: the distributed block-compressed sparse row library PARALLEL COMPUTING 40(5-6): 47-58 |
|
68) |
Payamyar P; Kaja K; Ruiz-Vargas C; Stemmer A; Murray DJ; Johnson CJ; King BT; Schiffmann F; VandeVondele J; Renn A; Ceroni P; Schütz A: Lee LT; Zheng Z; Sakamoto J; Schlüter AD; 2014 Synthesis of a covalent monolayer sheet by photochemical anthracene dimerization at the air/water interface and its mechanical characterization by AFM indentation ADVANCED MATERIALS 26(13): 2052-2058 |
|
67) |
Spreafico C; Schiffmann F; VandeVondele J; 2014 Structure and mobility of acetic acid at the Anatase (101) / Acetonitrile Interface JOURNAL OF PHYSICAL CHEMISTRY C. 118(12): 6251-6260 |
| 66) |
Cheng J; VandeVondele J; Sprik M; 2014 Identifying trapped electronic holes at the aqueous TiO2 interface. JOURNAL OF PHYSICAL CHEMISTRY C 118(10):5437-5444 |
| 65) |
Schönherr M; Slater B; Hutter J; VandeVondele J; 2014 Dielectric properties of water ice, the ice Ih/XI phase transition and an assessment of Density Functional Theory JOURNAL OF PHYSICAL CHEMISTRY B 118(2): 590-596 |
| 64) |
Hutter J; Iannuzzi M; Schiffmann F; VandeVondele J; 2014 CP2K: Atomistic Simulations of Condensed Matter Systems WIREs: COMPUTATIONAL MOLECULAR SCIENCE 4(1): 15-25 |
| 63) |
Del Ben M; Schönherr M; Hutter J, VandeVondele J; 2013 Liquid water at ambient Conditions from MP2 theory JOURNAL OF PHYSICAL CHEMISTRY LETTERS 4, 3753-3759 |
| 62) |
Khaliullin RZ; VandeVondele J; Hutter J; 2013 Efficient linear-scaling density functional theory for molecular systems JOURNAL OF CHEMICAL THEORY AND COMPUTATION 9(10): 4421-4427 |
| 61) |
Del Ben M; Hutter J; VandeVondele J; 2013 Electron correlation in the condensed phase from a resolution of identity approach based on the Gaussian and Plane Waves scheme. JOURNAL OF CHEMICAL THEORY AND COMPUTATION 9(6): 2654-2671 |
| 60) |
Adriaanse C; Cheng J; Sulpizi M; Chau V; VandeVondele J; Sprik M; 2012 Aqueous redox chemistry and the electronic band structure of liquid water JOURNAL OF PHYSICAL CHEMISTRY LETTERS 3(23): 3411-3415 |
|
59) |
Del Ben M; Hutter J; VandeVondele J; 2012 Second Order Møller-Plesset Perturbation Theory in the Condensed Phase: An Efficient and Massively Parallel Gaussian and Plane Waves Approach JOURNAL OF CHEMICAL THEORY AND COMPUTATION 8(11): 4177-4188 |
| 58) |
VandeVondele J; Borstnik U; Hutter J; 2012 Linear scaling self-consistent field calculations for millions of atoms in the condensed phase. JOURNAL OF CHEMICAL THEORY AND COMPUTATION 8(10): 3565-3573 |
| 57) |
Cheng J; Marialore Sulpizi; VandeVondele J; Sprik M; 2012 Hole Localization and Thermochemistry of Oxidative Dehydrogenation of Aqueous Rutile TiO2(110) CHEMCATCHEM 4(5): 636-640 |
| 56) |
VandeVondele J; Tröster P; Tavan P; Mathias G; 2012 Vibrational spectra of phosphate ions in aqueous solution probed by first principles molecular dynamics. JOURNAL OF PHYSICAL CHEMISTRY A 116(10): 2466-2474 |
| 55) |
Kimmel G.A; Baer M; Petrik N.G; VandeVondele J; Rousseau R; Mundy C.J; 2012 Polarization- and azimuth-resolved infrared spectroscopy of water on TiO2(110): Anisotropy and the hydrogen-bonding network JOURNAL OF PHYSICAL CHEMISTRY LETTERS 3(6): 778-784 |
| 54) |
Donten M.L; VandeVondele J; Hamm P; 2012 Speed limits for acid base chemistry in aqueous solutions CHIMIA 66(4): 182-186 |
| 53) |
Maršálek O; Uhlig F; VandeVondele J; Jungwirth P; 2012 Structure, dynamics, and reactivity of hydrated electrons by ab initio molecular dynamics ACCOUNTS OF CHEMICAL RESEARCH 45(1): 23-32 |
| 52) |
Maršálek O; Elles CG; Pieniazek PA; Pluharova E; VandeVondele J; Bradforth SE; Jungwirth P; 2011 Chasing charge localization and chemical reactivity following photoionization in liquid water. JOURNAL OF CHEMICAL PHYSICS 135(22): 224510 |
| 51) |
[news&views] Watkins M; Pan D; Wang EG; Michaelides A; VandeVondele J; Slater B; 2011 Large variation in vacancy formation energies in the surface of crystalline ice. NATURE MATERIALS 10: 794-798 |
|
50) |
Baarman K; VandeVondele J; 2011 A comparison of accelerators for direct energy minimization in electronic structure calculations. JOURNAL OF CHEMICAL PHYSICS 134(24): 244104 |
| 49) |
Donten M; Hamm P; VandeVondele J; 2011 A consistent picture of the proton release mechanism of oNBA in water by ultrafast spectroscopy and ab initio molecular dynamics. JOURNAL OF PHYSICAL CHEMISTRY B 115(5): 1075-1083 |
| 48) |
Hesske H; Urakaw A; VandeVondele J; Baiker A; 2010 Insight into Fundamental, Overtone, and Combination IR Bands of Surface and Bulk Ba(NO3)(2) by Ab Initio Molecular Dynamics. JOURNAL OF PHYSICAL CHEMISTRY C 114(35): 15042-15048 |
| 47) |
Guidon M; Hutter J; VandeVondele J; 2010 Auxiliary density matrix methods for Hartree-Fock exchange calculations. JOURNAL OF CHEMICAL THEORY AND COMPUTATION 6(8): 2348-2364 |
| 46) |
[highlight] Watkins M; VandeVondele J; Slater B; 2010 Point defects at the ice (0001) surface. PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA 107(28): 12429-12434 |
| 45) |
Schiffmann F; VandeVondele J; Hutter J; Wirtz R; Urakawa A; Baiker A; 2010 Protonation dependent binding of ruthenium bipyridyl complexes to the anatase(101) surface JOURNAL OF PHYSICAL CHEMISTRY C 114 (18): 8398-8404 |
| 44) |
[highlight] Schiffmann, F; VandeVondele, J; Hutter, J; Urakawa, A; Wirz, R; Baiker, A 2010 An atomistic picture of the regeneration process in dye sensitized solar cells. PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA 107(11): 4830-4833 |
| 43) |
[cover] Maršálek O; Frigato T; VandeVondele J; Bradforth SE; Schmidt B; Schütte C;Jungwirth P. 2010 Hydrogen forms in water by proton transfer to a distorted electron. JOURNAL OF PHYSICAL CHEMISTRY B 114(2): 915-920 |
| 42) |
Paier J; Diaconu CV; Scuseria GE; Guidon M; VandeVondele J; Hutter J. 2009 Accurate Hartree-Fock energy of extended systems using large Gaussian basis sets. PHYSICAL REVIEW B 80(17): 174114 |
| 41) |
Guidon M; Hutter J; VandeVondele J. 2009 Robust Periodic Hartree-Fock Exchange for Large-Scale Simulations Using Gaussian Basis Sets. JOURNAL OF CHEMICAL THEORY AND COMPUTATION 5(11): 3010-3021 |
| 40) |
Schmidt J; VandeVondele J; Kuo IFW; Sebastiani D; Siepmann JI; Hutter J; Mundy CJ. 2009 Isobaric-Isothermal Molecular Dynamics Utilizing Density Functional Theory: An Assessment of the Structure and Density of Water at Near-Ambient Conditions. JOURNAL OF PHYSICAL CHEMISTRY B 113(35): 11959-11964 |
| 39) |
Trinh. TT; Jansen APJ; van Santen RA; VandeVondele J; Meijer EJ. 2009 Effect of Counter Ions on the Silica Oligomerization Reaction. CHEMPHYSCHEM 10(11): 1775-1782 |
| 38) |
Adriaanse C; Sulpizi M; VandeVondele J; Sprik M. 2009 The electron attachment energy of the aqueous hydroxyl radical predicted from the detachment energy of the aqueous hydroxide anion. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY 131(17): 6046-6047 |
| 37) |
Anderson, KE; Siepmann, JI; McMurry, PH; VandeVondele, J. 2008 Importance of the Number of Acid Molecules and the Strength of the Base for Double-Ion Formation in (H2SO4)(m)center dot Base center dot(H2O)(6) Clusters. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY 130 (43): 14144-14147</a |
| 36) |
Frigato, T; VandeVondele, J; Schmidt, B; Schutte, C; Jungwirth, P. 2008 Ab initio molecular dynamics simulation of a medium-sized water cluster anion: From an interior to a surface-located excess electron via a delocalized state. JOURNAL OF PHYSICAL CHEMISTRY A 112 (27): 6125-6133 |
| 35) |
Pieniazek, PA; VandeVondele, J; Jungwirth, P; Krylov, AI; Bradforth, SE. 2008 Electronic structure of the water dimer cation. JOURNAL OF PHYSICAL CHEMISTRY A 112 (27): 6159-6170 |
| 34) |
Guidon, M; Schiffmann, F; Hutter, J; VandeVondele, J. 2008 Ab initio molecular dynamics using hybrid density functionals. JOURNAL OF CHEMICAL PHYSICS 128 (21): 214104 |
| 33) |
Weber, V; VandeVondele, J; Hutter, J; Niklasson, AMN. 2008 Direct energy functional minimization under orthogonality constraints. JOURNAL OF CHEMICAL PHYSICS 128 (8): 084113 |
| 32) |
Colombo, MC; VandeVondele, J; Van Doorslaer, S; Laio, A; Guidoni, L; Rothlisberger, U. 2008 Copper binding sites in the C-terminal domain of mouse prion protein: A hybrid (QM/MM) molecular dynamics study. PROTEINS-STRUCTURE FUNCTION AND BIOINFORMATICS 70 (3): 1084-1098 |
| 31) |
Schiffmann, F; Hutter, J; VandeVondele, J. 2008 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. JOURNAL OF PHYSICS-CONDENSED MATTER 20 (6): 064206 |
| 30) |
Leenders, EJM; VandeVondele, J; Bolhuis, PG; Meijer, EJ. 2007 Solvation of p-coumaric acid in water. JOURNAL OF PHYSICAL CHEMISTRY B 111 (48): 13591-13599 |
| 29) |
VandeVondele, J; Hutter, J. 2007 Gaussian basis sets for accurate calculations on molecular systems in gas and condensed phases. JOURNAL OF CHEMICAL PHYSICS 127 (11): 114105 |
| 28) |
VandeVondele, J; Ayala, R; Sulpizi, M; Sprik, M. 2007 Redox free energies and one-electron energy levels in density functional theory based ab initio molecular dynamics. JOURNAL OF ELECTROANALYTICAL CHEMISTRY 607 (1-2): 113-120 |
| 27) |
VandeVondele, J; Sulpizi, M; Sprik, M. 2007 Electron transfer properties from atomistic simulations and density functional theory. CHIMIA 61 (4): 155-158 |
| 26) |
Sulpizi, M; Raugei, S; VandeVondele, J; Carloni, P; Sprik, M. 2007 Calculation of redox properties: Understanding short- and long-range effects in rubredoxin. JOURNAL OF PHYSICAL CHEMISTRY B 111 (15): 3969-3976 |
| 25) |
Costanzo, F; Sulpizi, M; Vandevondele, J; Della Valle, RG; Sprik, M. 2007 Ab initio molecular dynamics study of ascorbic acid in aqueous solution. MOLECULAR PHYSICS 105 (1): 17-23 |
| 24) |
VandeVondele, J; Sulpizi, M; Sprik, M. 2006 From solvent fluctuations to quantitative redox properties of quinones in methanol and acetonitrile. ANGEWANDTE CHEMIE-INTERNATIONAL EDITION 45 (12): 1936-1938 |
| 23) |
VandeVondele, J; Lynden-Bell, R; Meijer, EJ; Sprik, M. 2006 Density functional theory study of tetrathiafulvalene and thianthrene in acetonitrile: Structure, dynamics, and redox properties. JOURNAL OF PHYSICAL CHEMISTRY B 110 (8): 3614-3623 |
| 22) |
McGrath, MJ; Siepmann, JI; Kuo, IFW; Mundy, CJ; VandeVondele, J; Hutter, J; Mohamed, F; Krack, M. 2006 Simulating fluid-phase equilibria of water from first principles. JOURNAL OF PHYSICAL CHEMISTRY A 110 (2): 640-646 |
| 21) |
McGrath, MJ; Siepmann, JJ; Kuo, IFW; Mundy, CJ; VandeVondele, J; Hutter, J; Mohamed, F; Krack, M. 2005 Isobaric-isothermal Monte Carlo simulations from first principles: Application to liquid water at ambient conditions. CHEMPHYSCHEM 6 (9): 1894-1901 |
| 20) |
McGrath, MJ; Siepmann, JI; Kuo, IFW; Mundy, CJ; VandeVondele, J;
Sprik, M; Hutter, E; Mohamed, F; Krack, M; Parrinello, M. 2005 Toward a Monte Carlo program for simulating vapor-liquid phase equilibria from first principles. COMPUTER PHYSICS COMMUNICATIONS 169 (1-3): 289-294 |
| 19) |
VandeVondele, J; Krack, M; Mohamed, F; Parrinello, M; Chassaing, T; Hutter, J. 2005 QUICKSTEP: Fast and accurate density functional calculations using a mixed Gaussian and plane waves approach. COMPUTER PHYSICS COMMUNICATIONS 167 (2): 103-128 |
| 18) |
[cover] VandeVondele, J; Sprik, M. 2005 A molecular dynamics study of the hydroxyl radical in solution applying self-interaction-corrected density functional methods. PHYSICAL CHEMISTRY CHEMICAL PHYSICS 7 (7): 1363-1367 |
| 17) |
VandeVondele, J; Mohamed, F; Krack, M; Hutter, J; Sprik, M; Parrinello, M. 2005 The influence of temperature and density functional models in ab initio molecular dynamics simulation of liquid water. JOURNAL OF CHEMICAL PHYSICS 122 (1): art. no.-014515 |
| 16) |
Kuo, IFW; Mundy, CJ; McGrath, MJ; Siepmann, JI; VandeVondele, J;
Sprik, M; Hutter, J; Chen, B; Klein, ML; Mohamed, F; Krack, M;
Parrinello, M. 2004 Liquid water from first principles: Investigation of different sampling approaches. JOURNAL OF PHYSICAL CHEMISTRY B 108 (34): 12990-12998 |
| 15) |
Laio, A; Gervasio, FL; VandeVondele, J; Sulpizi, M; Rothlisberger, U. 2004 A variational definition of electrostatic potential derived charges. JOURNAL OF PHYSICAL CHEMISTRY B 108 (23): 7963-7968 |
| 14) |
[cover] Rohrig, UF; Frank, I; Hutter, J; Laio, A; VandeVondele, J; Rothlisberger, U. 2003 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. CHEMPHYSCHEM 4 (11): 1177-1182 |
| 13) |
Sulpizi, M; Laio, A; VandeVondele, J; Cattaneo, A; Rothlisberger, U; Carloni, P. 2003 Reaction mechanism of caspases: Insights from QM/MM Car-Parrinello simulations. PROTEINS-STRUCTURE FUNCTION AND GENETICS 52 (2): 212-224 |
| 12) |
Magistrato, A; DeGrado, WF; Laio, A; Rothlisberger, U; VandeVondele, J; Klein, ML. 2003 Characterization of the dizinc analogue of the synthetic diiron protein DF1 using ab initio and hybrid quantum/classical molecular dynamics simulations. JOURNAL OF PHYSICAL CHEMISTRY B 107 (17): 4182-4188 |
| 11) |
VandeVondele, J; Hutter, J. 2003 An efficient orbital transformation method for electronic structure calculations. JOURNAL OF CHEMICAL PHYSICS 118 (10): 4365-4369 |
| 10) |
Laio, A; VandeVondele, J; Rothlisberger, U. 2002 D-RESP: Dynamically generated electrostatic potential derived charges from quantum mechanics/molecular mechanics simulations. JOURNAL OF PHYSICAL CHEMISTRY B 106 (29): 7300-7307 |
| 9) |
VandeVondele, J; Rothlisberger, U. 2002 Accelerating rare reactive events by means of a finite electronic temperature. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY 124 (27): 8163-8171 |
| 8) |
Laio, A; VandeVondele, J; Rothlisberger, U. 2002 A Hamiltonian electrostatic coupling scheme for hybrid Car-Parrinello molecular dynamics simulations. JOURNAL OF CHEMICAL PHYSICS 116 (16): 6941-6947 |
| 7) |
Colombo, MC; Guidoni, L; Laio, A; Magistrato, A; Maurer, P; Piana, S;
Rohrig, U; Spiegel, K; Sulpizi, M; VandeVondele, J; Zumstein, M;
Rothlisberger, U. 2002 Hybrid QM/MM Car-Parrinello simulations of catalytic and enzymatic reactions. CHIMIA 56 (1-2): 13-19 |
| 6) |
VandeVondele, J; Rothlisberger, U. 2002 Canonical adiabatic free energy sampling (CAFES): A novel method for the exploration of free energy surfaces. JOURNAL OF PHYSICAL CHEMISTRY B 106 (1): 203-208 |
| 5) |
VandeVondele, J; Magistrato, A; Rothlisberger, U. 2001 Cis-trans isomerization in triply-bonded ditungsten complexes: A multitude of possible pathways. INORGANIC CHEMISTRY 40 (23): 5780-5786 |
| 4) |
VandeVondele, J; Rothlisberger, U. 2001 Estimating equilibrium properties from non-Hamiltonian dynamics. JOURNAL OF CHEMICAL PHYSICS 115 (17): 7859-7864 |
| 3) |
Magistrato, A; VandeVondele, J; Rothlisberger, U. 2000 Three- and four-center trans effects in triply bonded ditungsten complexes: An ab initio molecular dynamics study of compounds with stoichiometry W2Cl4(NHEt)(2)(PMe3)(2). INORGANIC CHEMISTRY 39 (24): 5553-5560 |
| 2) |
VandeVondele, J; Rothlisberger, U. 2000 Efficient multidimensional free energy calculations for ab initio molecular dynamics using classical bias potentials. JOURNAL OF CHEMICAL PHYSICS 113 (12): 4863-4868 |
| 1) |
VandeVondele, J; De Vita, A. 1999 First-principles molecular dynamics of metallic systems. PHYSICAL REVIEW B 60 (19): 13241-13244 |
Book chapters
| 3) |
Schütt O; Messmer P; Hutter J; VandeVondele J GPU-Accelerated Sparse Matrix-Matrix Multiplication for Linear Scaling Density Functional Theory in Electronic Structure Calculations on Graphics Processing Units: From Quantum Chemistry to Condensed Matter Physics (eds R. C. Walker and A. W. Götz), John Wiley and Sons, Ltd, Chichester, UK. |
|
2) |
Pousa C; Hutter J; VandeVondele J; 2014 Improving Communication Performance of Sparse Linear Algebra for an Atomistic Simulation Application Advances in Parallel Computing: Volume 25: Parallel Computing: Accelerating Computational Science and Engineering (CSE). pp 405-414 M. Bader et al. (Eds.) IOS Press. |
|
1) |
VandeVondele J.; Iannuzzi M.; Hutter J. 2006 Large Scale Condensed Matter Calculations using the Gaussian and Augmented Plane Waves Method in Computer Simulations in Condensed Matter Systems: From Materials to Chemical Biology Volume 1, 287-314. Lecture notes in physics, Volume 703, M. Ferrario, G. Ciccotti, K. Binder (Eds.). |
Wichtiger Hinweis:
Diese Website wird in älteren Versionen von Netscape ohne
graphische Elemente dargestellt. Die Funktionalität der
Website ist aber trotzdem gewährleistet. Wenn Sie diese
Website regelmässig benutzen, empfehlen wir Ihnen, auf
Ihrem Computer einen aktuellen Browser zu installieren. Weitere
Informationen finden Sie auf
folgender
Seite.
Important Note:
The content in this site is accessible to any browser or
Internet device, however, some graphics will display correctly
only in the newer versions of Netscape. To get the most out of
our site we suggest you upgrade to a newer browser.
More
information
!!! Dieses Dokument stammt aus dem ETH Web-Archiv und wird nicht mehr gepflegt !!!
!!! This document is stored in the ETH Web archive and is no longer maintained !!!
!!! This document is stored in the ETH Web archive and is no longer maintained !!!
