Journal
Journal of Computational Chemistry
Published here
25 counted works of 25 linked
| Year | Title | Academics | Sources |
|---|---|---|---|
| 2025 | Weighted Ensemble Simulations with the Drude Polarizable Model | Brenda Rubenstein | CV OA GS |
| 2020 | Potential Energy Function for a Photoswitchable Lipid Molecule | Dirk Trauner | CV OA |
| 2019 | A bulk adjusted linear combination of atomic orbitals (BA-LCAO) approach for nanoparticles | Tianquan “Tim” Lian | CV OA |
| 2015 | Application of a BOSS-Gaussian Interface for QM/MM Simulations of Henry and Methyl Transfer Reactions. | William Jorgensen | CV OA |
| 2007 | An Improved Algorithm for Analytical Gradient Evaluation in Resolution-of-the-Identity Second-Order Møller-Plesset Perturbation Theory: Application to Alanine Tetrapeptide Conformational Analysis | Robert A. DiStasio Jr. | CV OA GS |
| 2005 | Molecular Modeling of Organic and Biomolecular Systems Using BOSS and MCPRO. | William Jorgensen | CV OA GS |
| 2004 | Accuracy of Free Energies of Hydration from CM1 and CM3 Atomic Charges. | William Jorgensen | CV OA GS |
| 2004 | Extension of the PDDG/PM3 and PDDG/MNDO Semiempirical Molecular Orbital Methods to the Halogens. | William Jorgensen | CV OA GS |
| 2002 | Improved Semiempirical Heats of Formation through the Use of Bond and Group Equivalents. | William Jorgensen | CV OA |
| 2002 | PDDG/PM3 and PDDG/MNDO: Improved Semiempirical Methods. | William Jorgensen | CV OA GS |
| 2001 | Efficient Exploration of Conformational Space Using the Stochastic Search Method: Application to -Peptide Oligomers | William Jorgensen | CV OA |
| 2001 | Gas-Phase and Liquid-State Properties of Esters, Nitriles, and Nitro Compounds with the OPLS-AA Force Field | William Jorgensen | CV OA GS |
| 1998 | Temperature Dependence of TIP3P, SPC, and TIP4P Water from NPT Monte Carlo Simulations: Seeking a Temperature of Maximum Density | William Jorgensen | CV OA GS |
| 1997 | The OPLS All-Atom Force Field for Carbohydrates | William Jorgensen | CV OA GS |
| 1996 | Viability of Molecular Modeling with Pentium-Based PC’s | William Jorgensen | CV OA |
| 1995 | A Comprehensive Study of the Rotational Profiles of Some Organic Systems by Ab Initio MO Theory, Forming a Basis for Peptide Torsional Parameters | William Jorgensen | CV OA GS |
| 1995 | An Empirical Boundary Potential for Water Droplet Simulations | William Jorgensen | CV OA GS |
| 1995 | Generalized Alteration of Structure and Parameters (GASP); a New Method for Free Energy Perturbations in Systems Containing Flexible and/or Fixed Degrees of Freedom | William Jorgensen | CV OA |
| 1993 | Accuracy of Free Energies of Hydration for Organic Molecules from 6-31G* Derived Partial Charges. | William Jorgensen | CV OA GS |
| 1993 | Comparison of 6-31G* Based MST/SCRF and FEP Evaluations of the Free Energies of Hydration for Small Neutral Molecules. | William Jorgensen | CV OA |
| 1993 | Monte Carlo Simulations of Pure Liquid Substituted Benzenes with OPLS Potential Functions. | William Jorgensen | CV OA GS |
| 1993 | Monte Carlo Simulations of the Hydration of Substituted Benzenes with OPLS Potential Functions. | William Jorgensen | CV OA GS |
| 1990 | Monte Carlo Simulations of Liquid Alkyl Ethers with the OPLS Potential Functions. | William Jorgensen | CV OA GS |
| 1987 | PERTURB: A special‐purpose algebraic manipulation program for classical perturbation theory | Gregory Sion Ezra | GS |
| 1981 | Ab Initio Studies of RO-...HOR' Complexes. Solvent Effects on the Relative Acidities of Water and Methanol. | William Jorgensen | CV OA |