|
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 |
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) |
Marálek 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) |
Marálek 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] Marálek 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 |
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.). |
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