The Journal of Chemical Physics

acta crystallographica section c, structural chemistry

theoretical chemistry accounts

[1] Synthesis, crystal structures, antiproliferative activities and reverse docking studies of eight novel Schiff bases derived from benzil.

[2] Effect of the chemical structure of an equatorial ligand on the spin crossover properties of the Fe(III) complex with 4-styrylpyridine axial ligands.

[3] Competing ultrafast photoinduced electron transfer and intersystem crossing of [Re(CO) (Dmp)(His124)(Trp122)] in azurin: a nonadiabatic dynamics study.

[4] Noncovalent interactions in inorganic supramolecular chemistry based in heavy metals. Quantum chemistry point of view

[5] Interactive molecular dynamics in virtual reality from quantum chemistry to drug binding: An open-source multi-person framework.

[6] Design and optimization of the efficient extractive distillation process for separating the binary azeotropic mixture methanol-acetone based on the quantum chemistry and conceptual design

[7] Study of the nitric oxide reduction of SCR-NH<inf>3</inf> on γFe<inf>2</inf>O<inf>3</inf> catalyst surface with quantum chemistry

[8] Supplementary data for the mechanism research for depolymerization of cellulose induced by hydroxyl radical using GC–MS, reaction kinetics simulation and quantum chemistry computation

[9] Real-space quasi-relativistic quantum chemistry

[10] The pyrolysis of vitrinite and inertinite by a combination of quantum chemistry calculation and thermogravimetry-mass spectrometry

[11] Electronic structure and nature of the metal-ligand chemical bond of Be, Mg, and Zn β-diketonates by quantum chemistry methods

[12] Computer-aided molecular and processes design based on quantum chemistry: current status and future prospects

[13] Spin-flip methods in quantum chemistry

[14] The MRCC program system: Accurate quantum chemistry from water to proteins

[15] Embedding Methods for Quantum Chemistry: Applications from Materials to Life Sciences

[16] Counterion-Mediated Crossing of the Cyanine Limit in Crystals and Fluid Solution: Bond Length Alternation and Spectral Broadening Unveiled by Quantum Chemistry

[17] Jastrow-type Decomposition in Quantum Chemistry for Low-Depth Quantum Circuits

[18] Corrigendum: Critical stability and quantum phase transition of screened two-electron system (International Journal of Quantum Chemistry, (2019), 119, 24, 10.1002/qua.26042)

[19] A phase fitted FinDiff process for DifEquns in quantum chemistry

[20] Study of the optoelectronic and piezoelectric properties of ZrO2 doped PVDF from quantum chemistry calculations

[21] Energy-Screened Many-Body Expansion: A Practical Yet Accurate Fragmentation Method for Quantum Chemistry

[22] QSAR/QSPR models based on quantum chemistry for risk assessment of pesticides according to current European legislation

[23] Tautomer Standardization in Chemical Databases: Deriving Business Rules from Quantum Chemistry.

[24] study of the effect of halogens on the asymmetric parameters, coating constants and chemical disposition of carbon atoms in the c17h2on2s compound with quantum chemistry calculations

[25] Recent progress on discovery and properties prediction of energy materials: Simple machine learning meets complex quantum chemistry