Jinshan Li, Feng Zhao, Fuqian Jing: An ab initio study of intermolecular interactions of nitromethane dimer and nitromethane trimer.
345-352
Andrew J. Bordner, G. A. Huber: Boundary element solution of the linear Poisson-Boltzmann equation and a multipole method for the rapid calculation of forces on macromolecules in solution.
353-367
Yi-Gui Wang, Nick Henry Werstiuk: A practical and efficient method to calculate AIM localization and delocalization indices at post-HF levels of theory.
379-385
George Maroulis: Ab initio determination of the electric multipole moments and static (hyper)polarizability of HCCX, X = F, Cl, Br, and I.
443-452
Chérif F. Matta: Application of the quantum theory of atoms in molecules to selected physico-chemical and biophysical problems: Focus on correlation with experiment.
453-463
Daniel J. Grimwood, Ian Bytheway, Dylan Jayatilaka: Wave functions derived from experiment. V. Investigation of electron densities, electrostatic potentials, and electron localization functions for noncentrosymmetric crystals.
470-483
K. Babu, Shridhar R. Gadre: Ab initio quality one-electron properties of large molecules: Development and testing of molecular tailoring approach.
484-495
Marcin Król: Comparison of various implicit solvent models in molecular dynamics simulations of immunoglobulin G light chain dimer.
531-546
Paola Facchini, Felice Grandinetti: Concerning the reaction between singlet nitrenium ions and water: A computational investigation on competitive reaction paths.
547-564
Takashi Amisaki, Shinjiro Toyoda, Hiroh Miyagawa, Kunihiro Kitamura: Development of hardware accelerator for molecular dynamics simulations: A computation board that calculates nonbonded interactions in cooperation with fast multipole method.
582-592
David Bosch, Mercedes Campillo, Leonardo Pardo: Binding of proteins to the minor groove of DNA: What are the structural and energetic determinants for kinking a basepair step?.
682-691
A. S. Zyubin, A. M. Mebel: Performance of time-dependent density functional and Green functions methods for calculations of excitation energies in radicals and for Rydberg electronic states.
692-700
Luis Lorenzo, Ricardo A. Mosquera: A box-counting-based algorithm for computing Shannon entropy in molecular dynamics simulations.
707-713
Axel Koslowski, Michael E. Beck, Walter Thiel: Implementation of a general multireference configuration interaction procedure with analytic gradients in a semiempirical context using the graphical unitary group approach.
714-726
Tanja Schulz-Gasch, Martin Stahl: Mechanistic insights into oxidosqualene cyclizations through homology modeling.
741-753
Markus Pernpointner, Lucas Visscher: Parallelization of four-component calculations. II. Symmetry-driven parallelization of the 4-Spinor CCSD algorithm.
754-759
José Mario Martínez, Leandro Martínez: Packing optimization for automated generation of complex system's initial configurations for molecular dynamics and docking.
819-825
Valentina Vetere, Pascale Maldivi, Carlo Adamo: Comparative studies of quasi-relativistic density functional methods for the description of lanthanide and actinide complexes.
850-858
Dominic R. Alfonso, Kenneth D. Jordan: A flexible nudged elastic band program for optimization of minimum energy pathways using ab initio electronic structure methods.
990-996
Christopher C. Lovallo, Mariusz Klobukowski: Development of new pseudopotential methods: Improved model core potentials for the first-row transition metals.
1009-1015
András Perczel, Ödön Farkas, Imre Jákli, Igor A. Topol, Imre G. Csizmadia: Peptide models. XXXIII. Extrapolation of low-level Hartree-Fock data of peptide conformation to large basis set SCF, MP2, DFT, and CCSD(T) results. The Ramachandran surface of alanine dipeptide computed at various levels of theory.
1026-1042
Toshimasa Ishida, George C. Schatz: A local interpolation scheme using no derivatives in potential sampling: Application to O(1D) + H2 system.
1077-1086
Roger A. Klein: Hydrogen bonding in diols and binary diol-water systems investigated using DFT methods. II. Calculated infrared OH-stretch frequencies, force constants, and NMR chemical shifts correlate with hydrogen bond geometry and electron density topology. A reevaluation of geometrical criteria for hydrogen bonding.
1120-1131
András Perczel, Anna K. Füzéry, Attila G. Császár: Toward direct determination of conformations of protein building units from multidimensional NMR experiments. V. NMR chemical shielding analysis of N-formyl-serinamide, a model for polar side-chain containing peptides.
1157-1171
Jon Baker, Peter Pulay: Assessment of the OLYP and O3LYP density functionals for first-row transition metals.
1184-1191
Michio Iwaoka, Shuji Tomoda: The SAAP force field. A simple approach to a new all-atom protein force field by using single amino acid potential (SAAP) functions in various solvents.
1192-1200
B. Das, Hagai Meirovitch, I. Michael Navon: Performance of hybrid methods for large-scale unconstrained optimization as applied to models of proteins.
1222-1231
Hannes H. Loeffler: Many-body effects on structure and dynamics of aqueous ionic solutions.
1232-1239
Markus J. Loferer, Hannes H. Loeffler, Klaus R. Liedl: A QM-MM interface between CHARMM and TURBOMOLE: Implementation and application to systems in bulk phase and biologically active systems.
1240-1249
Joseph Ivanic, Klaus Ruedenberg: A MCSCF method for ground and excited states based on full optimizations of successive Jacobi rotations.
1250-1262
Nathaniel O. J. Malcolm, Paul L. A. Popelier: An algorithm to delineate and integrate topological basins in a three-dimensional quantum mechanical density function.
1276-1282
Peter Carlsson, Lennart Nilsson: Improved precision and efficiency of free energy calculations for small systems using lambda-scaled atomic masses and separating conformational and transformational sampling.
1383-1389
Brian W. Hopkins, Gregory S. Tschumper: A multicentered approach to integrated QM/QM calculations. Applications to multiply hydrogen bonded systems.
1563-1568
Rajeev Prabhakar, Per E. M. Siegbahn: A comparison of the mechanism for the reductive half-reaction between pea seedling and other copper amine oxidases (CAOs).
1599-1609
Yi-Gui Wang, Chérif F. Matta, Nick Henry Werstiuk: Comparison of localization and delocalization indices obtained with Hartree-Fock and conventional correlated methods: Effect of Coulomb correlation.
1720-1729
Chris Oostenbrink, Wilfred F. van Gunsteren: Single-step perturbations to calculate free energy differences from unphysical reference states: Limits on size, flexibility, and character.
1730-1739
Frank Neese: An improvement of the resolution of the identity approximation for the formation of the Coulomb matrix.
1740-1747
Alain Laederach, Peter J. Reilly: Specific empirical free energy function for automated docking of carbohydrates to proteins.
1748-1757
Ramkumar Rajamani, Kevin J. Naidoo, Jiali Gao: Implementation of an adaptive umbrella sampling method for the calculation of multidimensional potential of mean force of chemical reactions in solution.
1775-1781
Bülent Balta, Viktorya Aviyente: Solvent effects on glycine. I. A supermolecule modeling of tautomerization via intramolecular proton transfer.
1789-1802
Robert Ponec, Gleb Yuzhakov, Ramon Carbó-Dorca: Chemical structures from the analysis of domain-averaged Fermi holes: Multiple metalmetal bonding in transition metal compounds.
1829-1838
Hua Zhu, Daiqian Xie, Guosen Yan: Theoretical studies for structures and energetics of RgnN2O (RgHe, Ne, Ar) clusters.
1839-1845
D. W. Zhang, X. H. Chen, J. Z. H. Zhang: Molecular caps for full quantum mechanical computation of peptide-water interaction energy.
1846-1852
Natalia Díaz, Dimas Suárez, Tomás Luis Sordo: Conformational properties of penicillins: Quantum chemical calculations and molecular dynamics simulations of benzylpenicillin.
1864-1873
Kazuhiro Ishida: Molecular integrals over the gauge-including atomic orbitals. II. The Breit-Pauli interaction.
1874-1890
Filip Ryjáek, Tomá Kuba, Pavel Hobza: New parameterization of the Cornell et al. empirical force field covering amino group nonplanarity in nucleic acid bases.
1891-1902
R. Bochicchio, L. Lain, A. Torre: Determination of atomic valence indices from population analyses at correlated level.
1902-1909
Justin L. MacCallum, D. Peter Tieleman: Calculation of the water-cyclohexane transfer free energies of neutral amino acid side-chain analogs using the OPLS all-atom force field.
1930-1935
R. Gautier, Pierre Tufféry: Critical assessment of side-chain conformational space sampling procedures designed for quantifying the effect of side-chain environment.
1950-1961
Pablo A. Molina, Hui Li, Jan H. Jensen: Intraprotein electrostatics derived from first principles: Divide-and-conquer approaches for QM/MM calculations.
1971-1979
Thomas E. Exner, Paul G. Mezey: Ab initio quality properties for macromolecules using the ADMA approach.
1980-1986
Pedro Braña, José A. Sordo: Theoretical approach to the mechanism of reactions between halogen atoms and unsaturated hydrocarbons: The Cl + propene reaction.
2044-2062
Qing Zhang, Daniel A. Beard, Tamar Schlick: Constructing irregular surfaces to enclose macromolecular complexes for mesoscale modeling using the discrete surface charge optimization (DISCO) algorithm.
2063-2074
E. Valderrama, R. J. Wheatley: An environmental pseudopotential approach to molecular interactions: Implementation in MOLPRO.
2075-2082
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