| Year |
Citation |
Score |
| 2022 |
Drontschenko V, Graf D, Laqua H, Ochsenfeld C. Efficient Method for the Computation of Frozen-Core Nuclear Gradients within the Random Phase Approximation. Journal of Chemical Theory and Computation. PMID 36331398 DOI: 10.1021/acs.jctc.2c00774 |
0.322 |
|
| 2022 |
Laqua H, Dietschreit JCB, Kussmann J, Ochsenfeld C. Accelerating Hybrid Density Functional Theory Molecular Dynamics Simulations by Seminumerical Integration, Resolution-of-the-Identity Approximation, and Graphics Processing Units. Journal of Chemical Theory and Computation. 18: 6010-6020. PMID 36136665 DOI: 10.1021/acs.jctc.2c00509 |
0.317 |
|
| 2022 |
Bangerter FH, Glasbrenner M, Ochsenfeld C. Tensor-Hypercontracted MP2 First Derivatives: Runtime and Memory Efficient Computation of Hyperfine Coupling Constants. Journal of Chemical Theory and Computation. PMID 35943450 DOI: 10.1021/acs.jctc.2c00118 |
0.3 |
|
| 2021 |
Glasbrenner M, Vogler S, Ochsenfeld C. Efficient low-scaling computation of NMR shieldings at the second-order Møller-Plesset perturbation theory level with Cholesky-decomposed densities and an attenuated Coulomb metric. The Journal of Chemical Physics. 155: 224107. PMID 34911319 DOI: 10.1063/5.0069956 |
0.322 |
|
| 2021 |
Epifanovsky E, Gilbert ATB, Feng X, Lee J, Mao Y, Mardirossian N, Pokhilko P, White AF, Coons MP, Dempwolff AL, Gan Z, Hait D, Horn PR, Jacobson LD, Kaliman I, ... ... Ochsenfeld C, et al. Software for the frontiers of quantum chemistry: An overview of developments in the Q-Chem 5 package. The Journal of Chemical Physics. 155: 084801. PMID 34470363 DOI: 10.1063/5.0055522 |
0.638 |
|
| 2021 |
Kussmann J, Laqua H, Ochsenfeld C. Highly Efficient Resolution-of-Identity Density Functional Theory Calculations on Central and Graphics Processing Units. Journal of Chemical Theory and Computation. PMID 33615784 DOI: 10.1021/acs.jctc.0c01252 |
0.313 |
|
| 2020 |
Bangerter FH, Glasbrenner M, Ochsenfeld C. Low-Scaling Tensor Hypercontraction in the Cholesky Molecular Orbital Basis Applied to Second-Order Møller-Plesset Perturbation Theory. Journal of Chemical Theory and Computation. PMID 33375790 DOI: 10.1021/acs.jctc.0c00934 |
0.339 |
|
| 2020 |
Glasbrenner M, Graf D, Ochsenfeld C. Efficient Reduced-Scaling Second-Order Møller-Plesset Perturbation Theory with Cholesky-Decomposed Densities and an Attenuated Coulomb Metric. Journal of Chemical Theory and Computation. 16: 6856-6868. PMID 33074664 DOI: 10.1021/acs.jctc.0c00600 |
0.384 |
|
| 2020 |
Peters LDM, Kussmann J, Ochsenfeld C. A Fermi smearing variant of the Tamm-Dancoff approximation for nonadiabatic dynamics involving S-S transitions: Validation and application to azobenzene. The Journal of Chemical Physics. 153: 094104. PMID 32891109 DOI: 10.1063/5.0016487 |
0.375 |
|
| 2020 |
Peters LDM, Kussmann J, Ochsenfeld C. Combining Graphics Processing Units, Simplified Time-Dependent Density Functional Theory, and Finite-Difference Couplings to Accelerate Nonadiabatic Molecular Dynamics. The Journal of Physical Chemistry Letters. 3955-3961. PMID 32374606 DOI: 10.1021/Acs.Jpclett.0C00320 |
0.398 |
|
| 2020 |
Kreppel A, Graf D, Laqua H, Ochsenfeld C. Range-Separated Density-Functional Theory in Combination with the Random Phase Approximation: An Accuracy Benchmark. Journal of Chemical Theory and Computation. PMID 32329618 DOI: 10.1021/Acs.Jctc.9B01294 |
0.373 |
|
| 2020 |
Laqua H, Thompson TH, Kussmann J, Ochsenfeld C. Highly Efficient, Linear-Scaling Seminumerical Exact-Exchange Method for Graphic Processing Units. Journal of Chemical Theory and Computation. PMID 32053375 DOI: 10.1021/Acs.Jctc.9B00860 |
0.402 |
|
| 2020 |
Vogler S, Dietschreit JCB, Peters LDM, Ochsenfeld C. Important components for accurate hyperfine coupling constants: electron correlation, dynamic contributions, and solvation effects Molecular Physics. DOI: 10.1080/00268976.2020.1772515 |
0.36 |
|
| 2019 |
von der Esch B, Dietschreit JCB, Peters LDM, Ochsenfeld C. Finding Reactive Configurations: A Machine Learning Approach for Estimating Energy Barriers Applied to Sirtuin 5. Journal of Chemical Theory and Computation. PMID 31765138 DOI: 10.1021/Acs.Jctc.9B00876 |
0.32 |
|
| 2019 |
Peters LDM, Kussmann J, Ochsenfeld C. Nonadiabatic Molecular Dynamics on Graphics Processing Units: Performance and Application to Rotary Molecular Motors. Journal of Chemical Theory and Computation. PMID 31763834 DOI: 10.1021/Acs.Jctc.9B00859 |
0.386 |
|
| 2019 |
Thompson TH, Ochsenfeld C, Jagau TC. A Schwarz inequality for complex basis function methods in non-Hermitian quantum chemistry. The Journal of Chemical Physics. 151: 184104. PMID 31731873 DOI: 10.1063/1.5123541 |
0.464 |
|
| 2019 |
Schlomberg H, Kröger J, Savasci G, Terban MW, Bette S, Moudrakovski I, Duppel V, Podjaski F, Siegel R, Senker J, Dinnebier RE, Ochsenfeld C, Lotsch BV. Structural Insights into Poly(Heptazine Imides): A Light-Storing Carbon Nitride Material for Dark Photocatalysis. Chemistry of Materials : a Publication of the American Chemical Society. 31: 7478-7486. PMID 31582875 DOI: 10.1021/Acs.Chemmater.9B02199 |
0.303 |
|
| 2019 |
Savasci G, Borges-Martínez M, Berger RJF, Ochsenfeld C, Mera-Adasme R. A comparison of computational methodologies for the structural modelling of biologically relevant zinc complexes. Journal of Molecular Modeling. 25: 258. PMID 31399760 DOI: 10.1007/S00894-019-4139-8 |
0.392 |
|
| 2019 |
Graf D, Beuerle M, Ochsenfeld C. Low-Scaling Self-Consistent Minimization of a Density Matrix Based Random Phase Approximation Method in the Atomic Orbital Space. Journal of Chemical Theory and Computation. PMID 31368702 DOI: 10.1021/Acs.Jctc.9B00444 |
0.429 |
|
| 2019 |
Naydenova E, Roßbach S, Ochsenfeld C. QM/MM Study of the Uracil DNA Glycosylase Reaction Mechanism: A Competition between Asp145 and His148. Journal of Chemical Theory and Computation. PMID 31318548 DOI: 10.1021/Acs.Jctc.8B01305 |
0.306 |
|
| 2019 |
Peters LDM, Dietschreit JCB, Kussmann J, Ochsenfeld C. Calculating free energies from the vibrational density of states function: Validation and critical assessment. The Journal of Chemical Physics. 150: 194111. PMID 31117772 DOI: 10.1063/1.5079643 |
0.414 |
|
| 2019 |
Kessler FK, Burow AM, Savasci G, Rosenthal T, Schultz P, Wirnhier E, Oeckler O, Ochsenfeld C, Schnick W. Structure Elucidation of a Melam-Melem Adduct by a Combined Approach of Synchrotron X-ray Diffraction and DFT Calculations. Chemistry (Weinheim An Der Bergstrasse, Germany). PMID 31026103 DOI: 10.1002/Chem.201901391 |
0.306 |
|
| 2019 |
Gottschling K, Stegbauer L, Savasci G, Prisco NA, Berkson ZJ, Ochsenfeld C, Chmelka BF, Lotsch BV. Molecular Insights into Carbon Dioxide Sorption in Hydrazone-Based Covalent Organic Frameworks with Tertiary Amine Moieties. Chemistry of Materials : a Publication of the American Chemical Society. 31: 1946-1955. PMID 30930535 DOI: 10.1021/Acs.Chemmater.8B04643 |
0.304 |
|
| 2019 |
Dietschreit JCB, Peters LDM, Kussmann J, Ochsenfeld C. Identifying Free Energy Hot-Spots in Molecular Transformations. The Journal of Physical Chemistry. A. PMID 30821451 DOI: 10.1021/Acs.Jpca.8B12309 |
0.37 |
|
| 2019 |
Thompson TH, Ochsenfeld C. Integral partition bounds for fast and effective screening of general one-, two-, and many-electron integrals. The Journal of Chemical Physics. 150: 044101. PMID 30709269 DOI: 10.1063/1.5048491 |
0.463 |
|
| 2019 |
Glasbrenner M, Vogler S, Ochsenfeld C. Linear and sublinear scaling computation of the electronic g-tensor at the density functional theory level. The Journal of Chemical Physics. 150: 024104. PMID 30646705 DOI: 10.1063/1.5066266 |
0.445 |
|
| 2018 |
Beuerle M, Ochsenfeld C. Low-scaling analytical gradients for the direct random phase approximation using an atomic orbital formalism. The Journal of Chemical Physics. 149: 244111. PMID 30599700 DOI: 10.1063/1.5052572 |
0.441 |
|
| 2018 |
Laqua H, Kussmann J, Ochsenfeld C. An improved molecular partitioning scheme for numerical quadratures in density functional theory. The Journal of Chemical Physics. 149: 204111. PMID 30501270 DOI: 10.1063/1.5049435 |
0.365 |
|
| 2018 |
Nogueira JJ, Rossbach S, Ochsenfeld C, Gonzalez L. Effect of DNA Environment on Electronically Excited States of Methylene Blue Evaluated by a three-layered QM/QM/MM ONIOM Scheme. Journal of Chemical Theory and Computation. PMID 29906110 DOI: 10.1021/Acs.Jctc.8B00185 |
0.383 |
|
| 2018 |
Laqua H, Kussmann J, Ochsenfeld C. Efficient and Linear-Scaling Seminumerical Method for Local Hybrid Density Functionals. Journal of Chemical Theory and Computation. PMID 29905484 DOI: 10.1021/Acs.Jctc.8B00062 |
0.486 |
|
| 2018 |
Glasbrenner M, Vogler S, Ochsenfeld C. Gauge-origin dependence in electronic g-tensor calculations. The Journal of Chemical Physics. 148: 214101. PMID 29884060 DOI: 10.1063/1.5028454 |
0.365 |
|
| 2018 |
Beuerle M, Graf D, Schurkus HF, Ochsenfeld C. Efficient calculation of beyond RPA correlation energies in the dielectric matrix formalism. The Journal of Chemical Physics. 148: 204104. PMID 29865814 DOI: 10.1063/1.5025938 |
0.491 |
|
| 2018 |
Vogler S, Savasci G, Ludwig M, Ochsenfeld C. Selected-Nuclei Method for the Computation of Hyperfine Coupling Constants within Second-Order Møller-Plesset Perturbation Theory. Journal of Chemical Theory and Computation. PMID 29762028 DOI: 10.1021/Acs.Jctc.8B00116 |
0.436 |
|
| 2018 |
Graf D, Beuerle M, Schurkus HF, Luenser A, Savasci G, Ochsenfeld C. Accurate and Efficient Parallel Implementation of an Effective Linear-Scaling Direct Random Phase Approximation Method. Journal of Chemical Theory and Computation. PMID 29658715 DOI: 10.1021/Acs.Jctc.8B00177 |
0.455 |
|
| 2018 |
Laqua H, Kussmann J, Ochsenfeld C. Communication: Density functional theory model for multi-reference systems based on the exact-exchange hole normalization. The Journal of Chemical Physics. 148: 121101. PMID 29604811 DOI: 10.1063/1.5025334 |
0.396 |
|
| 2018 |
Stegbauer L, Zech S, Savasci G, Banerjee T, Podjaski F, Schwinghammer K, Ochsenfeld C, Lotsch BV. Tailor-Made Photoconductive Pyrene-Based Covalent Organic Frameworks for Visible-Light Driven Hydrogen Generation Advanced Energy Materials. 8: 1703278. DOI: 10.1002/Aenm.201703278 |
0.357 |
|
| 2017 |
Beuerle M, Ochsenfeld C. Short-range second order screened exchange correction to RPA correlation energies. The Journal of Chemical Physics. 147: 204107. PMID 29195276 DOI: 10.1063/1.4998647 |
0.389 |
|
| 2017 |
Peters LDM, Kussmann J, Ochsenfeld C. Efficient and Accurate Born-Oppenheimer Molecular Dynamics for Large Molecular Systems. Journal of Chemical Theory and Computation. PMID 29068678 DOI: 10.1021/Acs.Jctc.7B00937 |
0.416 |
|
| 2017 |
Moore KB, Sadeghian K, Sherrill CD, Ochsenfeld C, Schaefer HF. C-H···O Hydrogen Bonding. The Prototypical Methane-Formaldehyde System: A Critical Assessment. Journal of Chemical Theory and Computation. PMID 29039941 DOI: 10.1021/Acs.Jctc.7B00753 |
0.55 |
|
| 2017 |
Thompson TH, Ochsenfeld C. Distance-including rigorous upper bounds and tight estimates for two-electron integrals over long- and short-range operators. The Journal of Chemical Physics. 147: 144101. PMID 29031251 DOI: 10.1063/1.4994190 |
0.363 |
|
| 2017 |
Vogler S, Ludwig M, Maurer M, Ochsenfeld C. Low-scaling first-order properties within second-order Møller-Plesset perturbation theory using Cholesky decomposed density matrices. The Journal of Chemical Physics. 147: 024101. PMID 28711065 DOI: 10.1063/1.4990413 |
0.424 |
|
| 2017 |
Kussmann J, Ochsenfeld C. Hybrid CPU/GPU Integral Engine for Strong-Scaling Ab Initio Methods. Journal of Chemical Theory and Computation. PMID 28636392 DOI: 10.1021/Acs.Jctc.6B01166 |
0.486 |
|
| 2017 |
Haase F, Banerjee T, Savasci G, Ochsenfeld C, Lotsch BV. Structure-property-activity relationships in a pyridine containing azine-linked covalent organic framework for photocatalytic hydrogen evolution. Faraday Discussions. PMID 28613332 DOI: 10.1039/C7Fd00051K |
0.308 |
|
| 2017 |
Schurkus HF, Luenser A, Ochsenfeld C. Communication: Almost error-free resolution-of-the-identity correlation methods by null space removal of the particle-hole interactions. The Journal of Chemical Physics. 146: 211106. PMID 28595410 DOI: 10.1063/1.4985085 |
0.37 |
|
| 2017 |
Kussmann J, Ochsenfeld C. Employing OpenCL to Accelerate Ab Initio Calculations on Graphics Processing Units. Journal of Chemical Theory and Computation. PMID 28561575 DOI: 10.1021/Acs.Jctc.7B00515 |
0.425 |
|
| 2017 |
Beuerle M, Kussmann J, Ochsenfeld C. Screening methods for linear-scaling short-range hybrid calculations on CPU and GPU architectures. The Journal of Chemical Physics. 146: 144108. PMID 28411611 DOI: 10.1063/1.4978476 |
0.461 |
|
| 2017 |
Sundholm D, Rauhalahti M, Özcan N, Mera-Adasme R, Kussmann J, Luenser A, Ochsenfeld C. Nuclear magnetic shieldings of stacked aromatic and antiaromatic molecules. Journal of Chemical Theory and Computation. PMID 28287722 DOI: 10.1021/Acs.Jctc.6B01250 |
0.353 |
|
| 2017 |
Luenser A, Schurkus HF, Ochsenfeld C. Vanishing-Overhead Linear-Scaling Random Phase Approximation by Cholesky Decomposition and an Attenuated Coulomb-Metric. Journal of Chemical Theory and Computation. PMID 28263577 DOI: 10.1021/Acs.Jctc.6B01235 |
0.371 |
|
| 2016 |
Gauss J, Ochsenfeld C. Reinhart Ahlrichs (1940-2016). Angewandte Chemie (International Ed. in English). PMID 27981805 DOI: 10.1002/Anie.201611596 |
0.341 |
|
| 2016 |
Luenser A, Kussmann J, Ochsenfeld C. Computation of indirect nuclear spin-spin couplings with reduced complexity in pure and hybrid density functional approximations. The Journal of Chemical Physics. 145: 124103. PMID 27782636 DOI: 10.1063/1.4962260 |
0.347 |
|
| 2016 |
Arras J, Eichele K, Maryasin B, Schubert H, Ochsenfeld C, Wesemann L. Intermolecular (119)Sn,(31)P Through-Space Spin-Spin Coupling in a Solid Bivalent Tin Phosphido Complex. Inorganic Chemistry. PMID 27071033 DOI: 10.1021/Acs.Inorgchem.6B00573 |
0.307 |
|
| 2016 |
Schurkus HF, Ochsenfeld C. Communication: An effective linear-scaling atomic-orbital reformulation of the random-phase approximation using a contracted double-Laplace transformation. The Journal of Chemical Physics. 144: 031101. PMID 26801012 DOI: 10.1063/1.4939841 |
0.379 |
|
| 2015 |
Maryasin B, Olbrich M, Trauner D, Ochsenfeld C. Calculated Nuclear Magnetic Resonance Spectra of Polytwistane and Related Hydrocarbon Nanorods. Journal of Chemical Theory and Computation. 11: 1020-6. PMID 26579754 DOI: 10.1021/Ct5011505 |
0.316 |
|
| 2015 |
Kussmann J, Ochsenfeld C. Preselective Screening for Linear-Scaling Exact Exchange-Gradient Calculations for Graphics Processing Units and General Strong-Scaling Massively Parallel Calculations. Journal of Chemical Theory and Computation. 11: 918-22. PMID 26579745 DOI: 10.1021/Ct501189U |
0.479 |
|
| 2015 |
Maurer M, Ochsenfeld C. Spin Component-Scaled Second-Order Møller-Plesset Perturbation Theory for Calculating NMR Shieldings. Journal of Chemical Theory and Computation. 11: 37-44. PMID 26574201 DOI: 10.1021/Ct5007295 |
0.404 |
|
| 2015 |
Vyas VS, Haase F, Stegbauer L, Savasci G, Podjaski F, Ochsenfeld C, Lotsch BV. A tunable azine covalent organic framework platform for visible light-induced hydrogen generation. Nature Communications. 6: 8508. PMID 26419805 DOI: 10.1038/Ncomms9508 |
0.313 |
|
| 2015 |
Weiss AK, Ochsenfeld C. A rigorous and optimized strategy for the evaluation of the Boys function kernel in molecular electronic structure theory. Journal of Computational Chemistry. 36: 1390-8. PMID 25974205 DOI: 10.1002/Jcc.23935 |
0.368 |
|
| 2015 |
Feldmann KO, Wiegand T, Ren J, Eckert H, Breternitz J, Groh MF, Müller U, Ruck M, Maryasin B, Ochsenfeld C, Schön O, Karaghiosoff K, Weigand JJ. [P3Se4](+): A Binary Phosphorus-Selenium Cation. Chemistry (Weinheim An Der Bergstrasse, Germany). 21: 9697-712. PMID 25960373 DOI: 10.1002/Chem.201406476 |
0.327 |
|
| 2015 |
Kussmann J, Luenser A, Beer M, Ochsenfeld C. A reduced-scaling density matrix-based method for the computation of the vibrational Hessian matrix at the self-consistent field level. The Journal of Chemical Physics. 142: 094101. PMID 25747055 DOI: 10.1063/1.4908131 |
0.428 |
|
| 2015 |
Doser B, Sweidan K, Kuhn N, Ochsenfeld C. Unexpected dimerization of 1,3-dimethyl-5-methylenebarbituric acid revealed by a combined experimental and computational study Journal of Physical Organic Chemistry. 28: 354-357. DOI: 10.1002/Poc.3417 |
0.303 |
|
| 2014 |
Flaig D, Maurer M, Hanni M, Braunger K, Kick L, Thubauville M, Ochsenfeld C. Benchmarking Hydrogen and Carbon NMR Chemical Shifts at HF, DFT, and MP2 Levels. Journal of Chemical Theory and Computation. 10: 572-8. PMID 26580033 DOI: 10.1021/Ct400780F |
0.408 |
|
| 2014 |
Sumowski CV, Hanni M, Schweizer S, Ochsenfeld C. Sensitivity of ab Initio vs Empirical Methods in Computing Structural Effects on NMR Chemical Shifts for the Example of Peptides. Journal of Chemical Theory and Computation. 10: 122-33. PMID 26579896 DOI: 10.1021/Ct400713T |
0.386 |
|
| 2014 |
Maurer SA, Kussmann J, Ochsenfeld C. Communication: A reduced scaling J-engine based reformulation of SOS-MP2 using graphics processing units. The Journal of Chemical Physics. 141: 051106. PMID 25106563 DOI: 10.1063/1.4891797 |
0.414 |
|
| 2014 |
Maurer SA, Clin L, Ochsenfeld C. Cholesky-decomposed density MP2 with density fitting: accurate MP2 and double-hybrid DFT energies for large systems. The Journal of Chemical Physics. 140: 224112. PMID 24929379 DOI: 10.1063/1.4881144 |
0.451 |
|
| 2013 |
Maurer SA, Beer M, Lambrecht DS, Ochsenfeld C. Linear-scaling symmetry-adapted perturbation theory with scaled dispersion. The Journal of Chemical Physics. 139: 184104. PMID 24320251 DOI: 10.1063/1.4827297 |
0.815 |
|
| 2013 |
Flaig D, Ochsenfeld C. An extrapolation method for the efficient calculation of molecular response properties within Born-Oppenheimer molecular dynamics. Physical Chemistry Chemical Physics : Pccp. 15: 9392-6. PMID 23666498 DOI: 10.1039/C3Cp50204J |
0.405 |
|
| 2013 |
Maurer M, Ochsenfeld C. A linear- and sublinear-scaling method for calculating NMR shieldings in atomic orbital-based second-order Møller-Plesset perturbation theory. The Journal of Chemical Physics. 138: 174104. PMID 23656111 DOI: 10.1063/1.4801084 |
0.422 |
|
| 2013 |
Kussmann J, Ochsenfeld C. Pre-selective screening for matrix elements in linear-scaling exact exchange calculations. The Journal of Chemical Physics. 138: 134114. PMID 23574215 DOI: 10.1063/1.4796441 |
0.4 |
|
| 2013 |
Maurer SA, Lambrecht DS, Kussmann J, Ochsenfeld C. Efficient distance-including integral screening in linear-scaling Møller-Plesset perturbation theory. The Journal of Chemical Physics. 138: 014101. PMID 23298022 DOI: 10.1063/1.4770502 |
0.821 |
|
| 2013 |
Kussmann J, Beer M, Ochsenfeld C. Linear-scaling self-consistent field methods for large molecules Wiley Interdisciplinary Reviews: Computational Molecular Science. 3: 614-636. DOI: 10.1002/Wcms.1138 |
0.448 |
|
| 2012 |
Flaig D, Beer M, Ochsenfeld C. Convergence of Electronic Structure with the Size of the QM Region: Example of QM/MM NMR Shieldings. Journal of Chemical Theory and Computation. 8: 2260-71. PMID 26588959 DOI: 10.1021/Ct300036S |
0.418 |
|
| 2012 |
Lambrecht DS, Doser B, Ochsenfeld C. Erratum: "Rigorous integral screening for electron correlation methods" [J. Chem. Phys. 123, 184102 (2005)]. The Journal of Chemical Physics. 136: 149902. PMID 22502551 DOI: 10.1063/1.3693968 |
0.805 |
|
| 2012 |
Lambrecht DS, Ochsenfeld C. Erratum: "Multipole-based integral estimates for the rigorous description of distance dependence in two-electron integrals" [J. Chem. Phys. 123, 184101 (2005)]. The Journal of Chemical Physics. 136: 149901. PMID 22502550 DOI: 10.1063/1.3693966 |
0.784 |
|
| 2012 |
Maurer SA, Lambrecht DS, Flaig D, Ochsenfeld C. Distance-dependent Schwarz-based integral estimates for two-electron integrals: reliable tightness vs. rigorous upper bounds. The Journal of Chemical Physics. 136: 144107. PMID 22502501 DOI: 10.1063/1.3693908 |
0.797 |
|
| 2011 |
Beer M, Kussmann J, Ochsenfeld C. Nuclei-selected NMR shielding calculations: a sublinear-scaling quantum-chemical method. The Journal of Chemical Physics. 134: 074102. PMID 21341823 DOI: 10.1063/1.3526315 |
0.455 |
|
| 2010 |
Sumowski CV, Schmitt BB, Schweizer S, Ochsenfeld C. Quantum-chemical and combined quantum-chemical/molecular-mechanical studies on the stabilization of a twin arginine pair in adenovirus Ad11. Angewandte Chemie (International Ed. in English). 49: 9951-5. PMID 21089082 DOI: 10.1002/Anie.201004022 |
0.311 |
|
| 2010 |
Doser B, Zienau J, Clin L, Lambrecht DS, Ochsenfeld C. A linear-scaling MP2 method for large molecules by rigorous integral-screening criteria Zeitschrift Fur Physikalische Chemie. 224: 397-412. DOI: 10.1524/Zpch.2010.6113 |
0.798 |
|
| 2010 |
Flaig D, Ochsenfeld C. Combining the advantages of semi-direct schemes and linear-scaling self-consistent field methods Molecular Physics. 108: 2725-2731. DOI: 10.1080/00268976.2010.523016 |
0.413 |
|
| 2010 |
Zienau J, Kussmann J, Ochsenfeld C. Quantum-chemical simulation of solid-state NMR spectra: The example of a molecular tweezer host-guest complex Molecular Physics. 108: 333-342. DOI: 10.1080/00268970903476647 |
0.379 |
|
| 2009 |
Kuemin M, Schweizer S, Ochsenfeld C, Wennemers H. Effects of terminal functional groups on the stability of the polyproline II structure: a combined experimental and theoretical study. Journal of the American Chemical Society. 131: 15474-82. PMID 19791741 DOI: 10.1021/Ja906466Q |
0.309 |
|
| 2009 |
Sumowski CV, Ochsenfeld C. A convergence study of QM/MM isomerization energies with the selected size of the QM region for peptidic systems. The Journal of Physical Chemistry. A. 113: 11734-41. PMID 19585981 DOI: 10.1021/Jp902876N |
0.331 |
|
| 2009 |
Zienau J, Clin L, Doser B, Ochsenfeld C. Cholesky-decomposed densities in Laplace-based second-order Møller-Plesset perturbation theory. The Journal of Chemical Physics. 130: 204112. PMID 19485442 DOI: 10.1063/1.3142592 |
0.46 |
|
| 2009 |
Doser B, Lambrecht DS, Kussmann J, Ochsenfeld C. Linear-scaling atomic orbital-based second-order Møller-Plesset perturbation theory by rigorous integral screening criteria. The Journal of Chemical Physics. 130: 064107. PMID 19222267 DOI: 10.1063/1.3072903 |
0.82 |
|
| 2008 |
Beer M, Ochsenfeld C. Efficient linear-scaling calculation of response properties: density matrix-based Laplace-transformed coupled-perturbed self-consistent field theory. The Journal of Chemical Physics. 128: 221102. PMID 18553999 DOI: 10.1063/1.2940731 |
0.374 |
|
| 2008 |
Doser B, Lambrecht DS, Ochsenfeld C. Tighter multipole-based integral estimates and parallel implementation of linear-scaling AO-MP2 theory. Physical Chemistry Chemical Physics : Pccp. 10: 3335-44. PMID 18535715 DOI: 10.1039/B804110E |
0.824 |
|
| 2008 |
Schweizer S, Doser B, Ochsenfeld C. An atomic orbital-based reformulation of energy gradients in second-order Møller-Plesset perturbation theory. The Journal of Chemical Physics. 128: 154101. PMID 18433184 DOI: 10.1063/1.2906127 |
0.411 |
|
| 2008 |
Kussmann J, Ochsenfeld C. Linear-scaling fixed-node diffusion quantum Monte Carlo: accounting for the nodal information in a density matrix-based scheme. The Journal of Chemical Physics. 128: 134104. PMID 18397050 DOI: 10.1063/1.2884920 |
0.366 |
|
| 2008 |
Haug A, Schweizer S, Latteyer F, Casu MB, Peisert H, Ochsenfeld C, Chassé T. Thin-film properties of DNA and RNA bases: a combined experimental and theoretical study. Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry. 9: 740-7. PMID 18383237 DOI: 10.1002/Cphc.200700667 |
0.364 |
|
| 2008 |
Schweizer S, Kussmann J, Doser B, Ochsenfeld C. Linear-scaling Cholesky decomposition. Journal of Computational Chemistry. 29: 1004-10. PMID 17999386 DOI: 10.1002/Jcc.20862 |
0.333 |
|
| 2008 |
Schweizer S, Doser B, Ochsenfeld C. Publisher’s Note: “An atomic orbital-based reformulation of energy gradients in second-order Møller–Plesset perturbation theory” [J. Chem. Phys. 128, 154101 (2008)] The Journal of Chemical Physics. 128: 209902. DOI: 10.1063/1.2931939 |
0.343 |
|
| 2007 |
Kussmann J, Ochsenfeld C. A density matrix-based method for the linear-scaling calculation of dynamic second- and third-order properties at the Hartree-Fock and Kohn-Sham density functional theory levels. The Journal of Chemical Physics. 127: 204103. PMID 18052415 DOI: 10.1063/1.2794033 |
0.436 |
|
| 2007 |
Zienau J, Kussmann J, Koziol F, Ochsenfeld C. Molecular recognition in molecular tweezers systems: quantum-chemical calculation of NMR chemical shifts. Physical Chemistry Chemical Physics : Pccp. 9: 4552-62. PMID 17690781 DOI: 10.1039/B706045A |
0.381 |
|
| 2007 |
Kussmann J, Ochsenfeld C. Linear-scaling method for calculating nuclear magnetic resonance chemical shifts using gauge-including atomic orbitals within Hartree-Fock and density-functional theory. The Journal of Chemical Physics. 127: 054103. PMID 17688330 DOI: 10.1063/1.2749509 |
0.447 |
|
| 2007 |
Pisula W, Tomović Z, Watson MD, Müllen K, Kussmann J, Ochsenfeld C, Metzroth T, Gauss J. Helical packing of discotic hexaphenyl hexa-peri-hexabenzocoronenes: theory and experiment. The Journal of Physical Chemistry. B. 111: 7481-7. PMID 17555344 DOI: 10.1021/Jp071167I |
0.306 |
|
| 2007 |
Schaller T, Büchele UP, Klärner FG, Bläser D, Boese R, Brown SP, Spiess HW, Koziol F, Kussmann J, Ochsenfeld C. Structure of molecular tweezer complexes in the solid state: NMR experiments, X-ray investigations, and quantum chemical calculations. Journal of the American Chemical Society. 129: 1293-303. PMID 17263413 DOI: 10.1021/Ja0666351 |
0.373 |
|
| 2007 |
Kussmann J, Ochsenfeld C. Adding electron-nuclear cusps to Gaussian basis functions for molecular quantum Monte Carlo calculations Physical Review B - Condensed Matter and Materials Physics. 76. DOI: 10.1103/Physrevb.76.115115 |
0.437 |
|
| 2007 |
Kussmann J, Riede H, Ochsenfeld C. Density matrix-based variational quantum Monte Carlo providing an asymptotically linear scaling behavior for the local energy Physical Review B - Condensed Matter and Materials Physics. 75. DOI: 10.1103/Physrevb.75.165107 |
0.372 |
|
| 2007 |
Ochsenfeld C, Kussmann J, Lambrecht DS. Linear-scaling methods in quantum chemistry Reviews in Computational Chemistry. 23: 1-82. |
0.795 |
|
| 2006 |
Shao Y, Molnar LF, Jung Y, Kussmann J, Ochsenfeld C, Brown ST, Gilbert AT, Slipchenko LV, Levchenko SV, O'Neill DP, DiStasio RA, Lochan RC, Wang T, Beran GJ, Besley NA, et al. Advances in methods and algorithms in a modern quantum chemistry program package. Physical Chemistry Chemical Physics : Pccp. 8: 3172-91. PMID 16902710 DOI: 10.1039/B517914A |
0.717 |
|
| 2005 |
Lambrecht DS, Doser B, Ochsenfeld C. Rigorous integral screening for electron correlation methods. The Journal of Chemical Physics. 123: 184102. PMID 16292894 DOI: 10.1063/1.2079987 |
0.801 |
|
| 2005 |
Lambrecht DS, Ochsenfeld C. Multipole-based integral estimates for the rigorous description of distance dependence in two-electron integrals. The Journal of Chemical Physics. 123: 184101. PMID 16292893 DOI: 10.1063/1.2079967 |
0.811 |
|
| 2005 |
Fokkens M, Jasper C, Schrader T, Koziol F, Ochsenfeld C, Polkowska J, Lobert M, Kahlert B, Klärner FG. Selective complexation of N-alkylpyridinium salts: binding of NAD+ in water. Chemistry (Weinheim An Der Bergstrasse, Germany). 11: 477-94. PMID 15565576 DOI: 10.1002/Chem.200400603 |
0.331 |
|
| 2004 |
Ochsenfeld C, Kussmann J, Koziol F. Ab initio NMR spectra for molecular systems with a thousand and more atoms: a linear-scaling method. Angewandte Chemie (International Ed. in English). 43: 4485-9. PMID 15317006 DOI: 10.1002/Anie.200460336 |
0.399 |
|
| 2004 |
Ochsenfeld C, Kussmann J, Koziol F. Cover Picture: Ab Initio NMR Spectra for Molecular Systems with a Thousand and More Atoms: A Linear-Scaling Method (Angew. Chem. Int. Ed. 34/2004) Angewandte Chemie International Edition. 43: 4379-4379. DOI: 10.1002/Anie.200490114 |
0.407 |
|
| 2004 |
Ochsenfeld C, Kussmann J, Koziol F. Titelbild: Ab Initio NMR Spectra for Molecular Systems with a Thousand and More Atoms: A Linear-Scaling Method (Angew. Chem. 34/2004) Angewandte Chemie. 116: 4479-4479. DOI: 10.1002/Ange.200490113 |
0.403 |
|
| 2002 |
Ochsenfeld C, Koziol F, Brown SP, Schaller T, Seelbach UP, Klärner FG. A study of a moleculartweezer host-guest system by a combination of quantum-chemical calculations and solid-state NMR experiments. Solid State Nuclear Magnetic Resonance. 22: 128-53. PMID 12469808 DOI: 10.1006/Snmr.2002.0085 |
0.344 |
|
| 2002 |
Liang W, Shao Y, Ochsenfeld C, Bell AT, Head-Gordon M. Fast evaluation of a linear number of local exchange matrices Chemical Physics Letters. 358: 43-50. DOI: 10.1016/S0009-2614(02)00559-6 |
0.703 |
|
| 2001 |
Ochsenfeld C, Brown SP, Schnell I, Gauss J, Spiess HW. Structure assignment in the solid state by the coupling of quantum chemical calculations with NMR experiments: a columnar hexabenzocoronene derivative. Journal of the American Chemical Society. 123: 2597-606. PMID 11456929 DOI: 10.1021/Ja0021823 |
0.366 |
|
| 2001 |
Brown SP, Schaller T, Seelbach UP, Koziol F, Ochsenfeld C, Klärner FG, Spiess HW. Structure and Dynamics of the Host-Guest Complex of a Molecular Tweezer: Coupling Synthesis, Solid-State NMR, and Quantum-Chemical Calculations S.P.B. thanks the Alexander von Humboldt Foundation for a research fellowship. C.O. acknowledges financial support by a Liebig "Habilitation" fellowship from the Fonds der Chemischen Industrie (FCI). This work was supported by the Deutsche Forschungsgemeinschaft (SFB 452) and the FCI. We thank Dr. Ingo Schnell for his involvement in the early part of this project, Dr. Kay Saalwächter for advice concerning the heteronuclear experiment, and Dr. Ulrich Burkert for his help during the synthesis of the complex. Angewandte Chemie (International Ed. in English). 40: 717-720. PMID 11241601 DOI: 10.1002/1521-3773(20010216)40:4<717::Aid-Anie7170>3.0.Co;2-X |
0.323 |
|
| 2000 |
Ochsenfeld C. An ab initio study of the relation between NMR chemical shifts and solid-state structures: Hexabenzocoronene derivatives Physical Chemistry Chemical Physics. 2: 2153-2159. DOI: 10.1039/B000174K |
0.336 |
|
| 2000 |
Ochsenfeld C. Linear scaling exchange gradients for Hartree-Fock and hybrid density functional theory Chemical Physics Letters. 327: 216-223. DOI: 10.1016/S0009-2614(00)00865-4 |
0.468 |
|
| 2000 |
Kong J, White CA, Krylov AI, Sherrill D, Adamson RD, Furlani TR, Lee MS, Lee AM, Gwaltney SR, Adams TR, Ochsenfeld C, Gilbert ATB, Kedziora GS, Rassolov VA, Maurice DR, et al. Q-Chem 2.0: a high-performance ab initio electronic structure program package Journal of Computational Chemistry. 21: 1532-1548. DOI: 10.1002/1096-987X(200012)21:16<1532::Aid-Jcc10>3.0.Co;2-W |
0.806 |
|
| 2000 |
Kong J, White CA, Krylov AI, Sherrill D, Adamson RD, Furlani TR, Lee MS, Lee AM, Gwaltney SR, Adams TR, Ochsenfeld C, Gilbert ATB, Kedziora GS, Rassolov VA, Maurice DR, et al. Q-Chem 2.0: A High-Performance Ab Initio Electronic Structure Program Package Journal of Computational Chemistry. 21: 1532-1548. |
0.757 |
|
| 1999 |
Kaiser RI, Ochsenfeld C, Head-Gordon M, Lee YT. Neutral-neutral reactions in the interstellar medium. II. Isotope effects in the formation of linear and cyclic C3H and C3D radicals in interstellar environments Astrophysical Journal. 510: 784-788. DOI: 10.1086/306626 |
0.547 |
|
| 1999 |
Ochsenfeld C, Kaiser RI, Lee YT, Head-Gordon M. Coupled-cluster ab initio investigation of singlet/triplet CH2S isomers and the reaction of atomic carbon with hydrogen sulfide to HCS/HSC Journal of Chemical Physics. 110: 9982-9988. DOI: 10.1063/1.478871 |
0.329 |
|
| 1999 |
Kaiser RI, Ochsenfeld C, Head-Gordon M, Lee YT. Crossed-beam reaction of carbon atoms with sulfur containing molecules. I. Chemical dynamics of thioformyl (HCS X2A′) formation from reaction of C(3Pj) with hydrogen sulfide, H2S(X1A1) Journal of Chemical Physics. 110: 2391-2403. DOI: 10.1063/1.477944 |
0.575 |
|
| 1998 |
Kaiser RI, Ochsenfeld C, Head-Gordon M, Lee YT. The formation of HCS and HCSH molecules and their role in the collision of comet Shoemaker-Levy 9 with Jupiter. Science (New York, N.Y.). 279: 1181-4. PMID 9469802 DOI: 10.1126/Science.279.5354.1181 |
0.564 |
|
| 1998 |
Ochsenfeld C, White CA, Head-Gordon M. Linear and sublinear scaling formation of Hartree-Fock-type exchange matrices Journal of Chemical Physics. 109: 1663-1669. DOI: 10.1063/1.476741 |
0.664 |
|
| 1998 |
Maslen PE, Ochsenfeld C, White CA, Lee MS, Head-Gordon M. Locality and sparsity of Ab initio one-particle density matrices and localized orbitals Journal of Physical Chemistry A. 102: 2215-2222. DOI: 10.1021/Jp972919J |
0.592 |
|
| 1997 |
Kaiser RI, Ochsenfeld C, Head-Gordon M, Lee YT, Suits AG. Crossed-beam reaction of carbon atoms with hydrocarbon molecules. III: Chemical dynamics of propynylidyne (l-C3H;X 2Πj) and cyclopropynylidyne (c-C3H;X 2B2) formation from reaction of C(3Pj) with acetylene, C2H2(X 1Σg+) The Journal of Chemical Physics. 106: 1729-1741. DOI: 10.1063/1.474092 |
0.475 |
|
| 1997 |
Ochsenfeld C, Kaiser RI, Lee YT, Suits AG, Head-Gordon M. A Coupled-Cluster Ab Initio Study Of Triplet C3H2 And The Neutral-Neutral Reaction To Interstellar C3H Journal of Chemical Physics. 106: 4141-4151. DOI: 10.1063/1.473983 |
0.557 |
|
| 1997 |
Ochsenfeld C, Head-Gordon M. A reformulation of the coupled perturbed self-consistent field equations entirely within a local atomic orbital density matrix-based scheme Chemical Physics Letters. 270: 399-405. DOI: 10.1016/S0009-2614(97)00402-8 |
0.608 |
|
| 1996 |
Kaiser RI, Ochsenfeld C, Head-Gordon M, Lee YT, Suits AG. A combined experimental and theoretical study on the formation of interstellar C3H isomers. Science (New York, N.Y.). 274: 1508-11. PMID 8929407 DOI: 10.1126/Science.274.5292.1508 |
0.548 |
|
| 1995 |
Ochsenfeld C, Gauss J, Ahlrichs R. An ab initio treatment of the electronic absorption spectra of excess-electron alkali halide clusters Nan+1Cln up to Na18Cl17 The Journal of Chemical Physics. 103: 7401-7407. DOI: 10.1063/1.470311 |
0.581 |
|
| 1995 |
Ochsenfeld C, Ahlrichs R. An Ab Initio Study of Alkali Halide Clusters with an Alkali Excess: M13X12, [M13X12]+, [M14X12]+, [M14X12]2+, and [M23X22]+ Berichte Der Bunsengesellschaft FüR Physikalische Chemie. 99: 1191-1196. DOI: 10.1002/bbpc.199500059 |
0.447 |
|
| 1994 |
Ochsenfeld C, Ahlrichs R. Excess-electron alkali halide clusters Kn+1Cln and Lin+1Fn: A theoretical study The Journal of Chemical Physics. 101: 5977-5986. DOI: 10.1063/1.467313 |
0.591 |
|
| 1992 |
Weis P, Ochsenfeld C, Ahlrichs R, Kappes MM. Ab initio studies of small sodium–sodium halide clusters, NanCln and NanCln−1 (n≤4) Journal of Chemical Physics. 97: 2553-2560. DOI: 10.1063/1.463094 |
0.518 |
|
| 1992 |
Ochsenfeld C, Ahlrichs R. An ab initio investigation of clusters NanCln The Journal of Chemical Physics. 97: 3487-3497. DOI: 10.1063/1.462983 |
0.549 |
|
| 1992 |
Kölmel C, Ochsenfeld C, Ahlrichs R. An ab initio investigation of structure and inversion barrier of triisopropylamine and related amines and phosphines Theoretica Chimica Acta. 82: 271-284. DOI: 10.1007/Bf01113258 |
0.48 |
|
| 1992 |
Weis P, Ochsenfeld C, Ahlrichs R, Kappes MM. Ab initio studies of small sodium-sodium halide clusters, Na nCln and NanCln-1 (n≤4) The Journal of Chemical Physics. 97: 2553-2560. |
0.436 |
|
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