Search Results - "Journal of computational chemistry"

Independent gradient model based on Hirshfeld partition: A new method for visual study of interactions in chemical systems by Lu, Tian, Chen, Qinxue

“…The powerful independent gradient model (IGM) method has been increasingly popular in visual analysis of intramolecular and intermolecular interactions in…”
Get full text

Exploring Nature and Predicting Strength of Hydrogen Bonds: A Correlation Analysis Between Atoms‐in‐Molecules Descriptors, Binding Energies, and Energy Components of Symmetry‐Adapted Perturbation Theory by Emamian, Saeedreza, Lu, Tian, Kruse, Holger, Emamian, Hamidreza

“…This work studies the underlying nature of H‐bonds (HBs) of different types and strengths and tries to predict binding energies (BEs) based on the properties…”
Get full text

LOBSTER: Local orbital projections, atomic charges, and chemical‐bonding analysis from projector‐augmented‐wave‐based density‐functional theory by Nelson, Ryky, Ertural, Christina, George, Janine, Deringer, Volker L., Hautier, Geoffroy, Dronskowski, Richard

“…We present an update on recently developed methodology and functionality in the computer program Local Orbital Basis Suite Toward Electronic‐Structure…”
Get full text

LOBSTER: A tool to extract chemical bonding from plane-wave based DFT by Maintz, Stefan, Deringer, Volker L., Tchougréeff, Andrei L., Dronskowski, Richard

“…The computer program LOBSTER (Local Orbital Basis Suite Towards Electronic‐Structure Reconstruction) enables chemical‐bonding analysis based on periodic…”
Get full text

NBO 7.0: New vistas in localized and delocalized chemical bonding theory by Glendening, Eric D., Landis, Clark R., Weinhold, Frank

“…We briefly outline some leading features of the newest version, NBO 7.0, of the natural bond orbital (NBO) wavefunction analysis program. Major extensions…”
Get full text

BSSE‐correction scheme for consistent gaussian basis sets of double‐ and triple‐zeta valence with polarization quality for solid‐state calculations by Vilela Oliveira, Daniel, Laun, Joachim, Peintinger, Michael F., Bredow, Thomas

“…Revised versions of our published pob‐TZVP [Peintinger, M. F.; Oliveira, D. V. and Bredow, T., J. Comput. Chem., 2013, 34 (6), 451–459.] and unpublished…”
Get full text

Molcas 8: New capabilities for multiconfigurational quantum chemical calculations across the periodic table by Aquilante, Francesco, Autschbach, Jochen, Carlson, Rebecca K., Chibotaru, Liviu F., Delcey, Mickaël G., De Vico, Luca, Fdez. Galván, Ignacio, Ferré, Nicolas, Frutos, Luis Manuel, Gagliardi, Laura, Garavelli, Marco, Giussani, Angelo, Hoyer, Chad E., Li Manni, Giovanni, Lischka, Hans, Ma, Dongxia, Malmqvist, Per Åke, Müller, Thomas, Nenov, Artur, Olivucci, Massimo, Pedersen, Thomas Bondo, Peng, Daoling, Plasser, Felix, Pritchard, Ben, Reiher, Markus, Rivalta, Ivan, Schapiro, Igor, Segarra-Martí, Javier, Stenrup, Michael, Truhlar, Donald G., Ungur, Liviu, Valentini, Alessio, Vancoillie, Steven, Veryazov, Valera, Vysotskiy, Victor P., Weingart, Oliver, Zapata, Felipe, Lindh, Roland

“…In this report, we summarize and describe the recent unique updates and additions to the Molcas quantum chemistry program suite as contained in release version…”
Get full text

Deep learning for computational chemistry by Goh, Garrett B., Hodas, Nathan O., Vishnu, Abhinav

“…The rise and fall of artificial neural networks is well documented in the scientific literature of both computer science and computational chemistry. Yet…”
Get full text

More bang for your buck: Improved use of GPU nodes for GROMACS 2018 by Kutzner, Carsten, Páll, Szilárd, Fechner, Martin, Esztermann, Ansgar, Groot, Bert L., Grubmüller, Helmut

“…We identify hardware that is optimal to produce molecular dynamics (MD) trajectories on Linux compute clusters with the GROMACS 2018 simulation package…”
Get full text

CHARMM-GUI Membrane Builder toward realistic biological membrane simulations by Wu, Emilia L., Cheng, Xi, Jo, Sunhwan, Rui, Huan, Song, Kevin C., Dávila-Contreras, Eder M., Qi, Yifei, Lee, Jumin, Monje-Galvan, Viviana, Venable, Richard M., Klauda, Jeffery B., Im, Wonpil

“…CHARMM‐GUI Membrane Builder, http://www.charmm‐gui.org/input/membrane, is a web‐based user interface designed to interactively build all‐atom protein/membrane…”
Get full text

New ways to boost molecular dynamics simulations by Krieger, Elmar, Vriend, Gert

“…We describe a set of algorithms that allow to simulate dihydrofolate reductase (DHFR, a common benchmark) with the AMBER all‐atom force field at 160…”
Get full text

CHARMM36 all-atom additive protein force field: Validation based on comparison to NMR data by Huang, Jing, MacKerell Jr, Alexander D.

“…Protein structure and dynamics can be characterized on the atomistic level with both nuclear magnetic resonance (NMR) experiments and molecular dynamics (MD)…”
Get full text

CHARMM‐GUI ligand reader and modeler for CHARMM force field generation of small molecules by Kim, Seonghoon, Lee, Jumin, Jo, Sunhwan, Brooks, Charles L., Lee, Hui Sun, Im, Wonpil

“…Reading ligand structures into any simulation program is often nontrivial and time consuming, especially when the force field parameters and/or structure files…”
Get full text

DFT calculations on molecular structures, HOMO–LUMO study, reactivity descriptors and spectral analyses of newly synthesized diorganotin(IV) 2‐chloridophenylacetohydroxamate complexes by Choudhary, VineetKumar, Bhatt, ArvindKumar, Dash, Dibyajit, Sharma, Neeraj

“…The gas‐phase‐optimized geometry of newly synthesized and characterized diorganotin(IV) 2‐chloridophenylacetohydroxamate complexes of composition [Me2Sn(HL)2]…”
Get full text

DOCK 6: Impact of new features and current docking performance by Allen, William J., Balius, Trent E., Mukherjee, Sudipto, Brozell, Scott R., Moustakas, Demetri T., Lang, P. Therese, Case, David A., Kuntz, Irwin D., Rizzo, Robert C.

“…This manuscript presents the latest algorithmic and methodological developments to the structure‐based design program DOCK 6.7 focused on an updated internal…”
Get full text

Analytic projection from plane-wave and PAW wavefunctions and application to chemical-bonding analysis in solids by Maintz, Stefan, Deringer, Volker L., Tchougréeff, Andrei L., Dronskowski, Richard

“…Quantum‐chemical computations of solids benefit enormously from numerically efficient plane‐wave (PW) basis sets, and together with the projector…”
Get full text

PHI: A powerful new program for the analysis of anisotropic monomeric and exchange-coupled polynuclear d- and f-block complexes by Chilton, Nicholas F., Anderson, Russell P., Turner, Lincoln D., Soncini, Alessandro, Murray, Keith S.

“…A new program, PHI, with the ability to calculate the magnetic properties of large spin systems and complex orbitally degenerate systems, such as clusters of…”
Get full text

All‐electron scalar relativistic basis sets for the elements Rb–Xe by Rolfes, Julian D., Neese, Frank, Pantazis, Dimitrios A.

“…Segmented all‐electron relativistically contracted (SARC) basis sets are presented for the elements 37Rb–54Xe, for use with the second‐order Douglas–Kroll–Hess…”
Get full text

NBO 6.0: Natural bond orbital analysis program by Glendening, Eric D., Landis, Clark R., Weinhold, Frank

“…We describe principal features of the newly released version, NBO 6.0, of the natural bond orbital analysis program, that provides novel “link‐free”…”
Get full text

Multiwfn: A multifunctional wavefunction analyzer by Lu, Tian, Chen, Feiwu

“…Multiwfn is a multifunctional program for wavefunction analysis. Its main functions are: (1) Calculating and visualizing real space function, such as…”
Get full text