Theoretical Prediction of pK_a Values for Methacrylic Acid Oligomers Using Combined Quantum Mechanical and Continuum Solvation Methods

JOURNAL ARTICLE published 11 December 2008 in The Journal of Physical Chemistry A

Authors: Haitao Dong | Hongbo Du | Xianghong Qian

Conformation of the Dipeptide Cyclo(L-Pro-L-Pro) Monitored by the Nuclear Magnetic Resonance and Raman Optical Activity Spectra. Experimental and ab Initio Computational Study

JOURNAL ARTICLE published 1 August 2002 in The Journal of Physical Chemistry A

Authors: Petr Bouř | Vladimír Sychrovský | Petr Maloň | Jana Hanzlíková | Vladimír Baumruk | Jan Pospíšek | Miloš Buděšínský

1-Methyl-2-Pyrrolidone: From Exfoliating Solvent to a Paramagnetic Ligand

JOURNAL ARTICLE published 21 March 2013 in The Journal of Physical Chemistry A

Authors: A. A. Lemus-Santana | M. González | J. Rodríguez-Hernández | M. Knobel | E. Reguera

Low Temperature Chlorine-Initiated Oxidation of Small-Chain Methyl Esters: Quantification of Chain-Terminating HO₂-Elimination Channels

JOURNAL ARTICLE published 17 March 2016 in The Journal of Physical Chemistry A

Research funded by Basic Energy Sciences (DE-AC02- 05CH11231) | Laboratory Directed Research and Development (DEAC04-94AL85000)

Authors: Giel Muller | Adam Scheer | David L. Osborn | Craig A. Taatjes | Giovanni Meloni

Theoretical Investigation of In-Plane Hydrogen-Bonded Complexes of Ammonia with Partially Substituted Fluorobenzenes

JOURNAL ARTICLE published 1 April 2007 in The Journal of Physical Chemistry A

Authors: Prashant Chandra Singh | Mohana Ray | G. Naresh Patwari

High-Resolution Infrared Absorption Spectroscopy of C₆₀ Molecules and Clusters in Parahydrogen Solids

JOURNAL ARTICLE published 1 April 2000 in The Journal of Physical Chemistry A

Authors: Norihito Sogoshi | Yoshiyasu Kato | Tomonari Wakabayashi | Takamasa Momose | Simon Tam | Michelle E. DeRose | Mario E. Fajardo

Electrostatic Potential Fitting Method Using Constrained Spatial Electron Density Expanded with Preorthogonal Natural Atomic Orbitals

JOURNAL ARTICLE published 19 November 2020 in The Journal of Physical Chemistry A

Research funded by Ministry of Education, Culture, Sports, Science and Technology (16H06353,19K05367)

Authors: Daisuke Yokogawa | Kayo Suda

Ab Initio and Electron Propagator Theory Study of Boron Hydrides

JOURNAL ARTICLE published 1 June 2005 in The Journal of Physical Chemistry A

Authors: Shan Xi Tian

A Definitive Heat of Vaporization of Silicon through Benchmark ab Initio Calculations on SiF₄

JOURNAL ARTICLE published 1 June 1999 in The Journal of Physical Chemistry A

Authors: Jan M. L. Martin | Peter R. Taylor

Quantitative Insights into a Plasmonic Ruler Equation from the Perspective of Enhanced Near Field

JOURNAL ARTICLE published 12 January 2023 in The Journal of Physical Chemistry A

Research funded by National Natural Science Foundation of China (21873004) | Natural Science Foundation of Anhui Province (2108085MA23)

Authors: Yong Zhou | Jiahui Zhu | Jin Xi | Kuanguo Li | Wanxia Huang

Speed-Dependent Alignment and Angular Distributions of O(¹D₂)from the Ultraviolet Photodissociation of N₂O

JOURNAL ARTICLE published 1 December 1999 in The Journal of Physical Chemistry A

Authors: David W. Neyer | Albert J. R. Heck | David W. Chandler | Janne M. Teule | Maurice H. M. Janssen

Translational Activation of the S_N2 Nucleophilic Displacement Reactions Cl^- + CH₃Cl (CD₃Cl) → ClCH₃ (ClCD₃) + Cl^-:  A Guided Ion Beam Study

JOURNAL ARTICLE published 1 August 1997 in The Journal of Physical Chemistry A

Authors: Vincent F. DeTuri | Paul A. Hintz | Kent M. Ervin

Photofragment Translational Spectroscopy of 1-Bromo-3-fluorobenzene and 1-Bromo-4-fluorobenzene at 266 nm

JOURNAL ARTICLE published 1 January 2001 in The Journal of Physical Chemistry A

Authors: Xi-Bin Gu | Guang-Jun Wang | Jian-Hua Huang | Ke-Li Han | Guo-Zhong He | Nan-Quan Lou

High Level ab Initio Calculations of Intermolecular Interaction of Propane Dimer:  Orientation Dependence of Interaction Energy

JOURNAL ARTICLE published 1 April 2002 in The Journal of Physical Chemistry A

Authors: Seiji Tsuzuki | Tadafumi Uchimaru | Masuhiro Mikami | Kazutoshi Tanabe

Density Functional Studies of the bπ.aσ Charge-Transfer Complex Formed between Ethyne and Chlorine Monofluoride

JOURNAL ARTICLE published 1 April 1997 in The Journal of Physical Chemistry A

Authors: América García | Elso M. Cruz | Cecilia Sarasola | Jesus M. Ugalde

Ionization Energy of Methylene Revisited:  Improved Values for the Enthalpy of Formation of CH₂ and the Bond Dissociation Energy of CH₃ via Simultaneous Solution of the Local Thermochemical Network

JOURNAL ARTICLE published 1 October 1999 in The Journal of Physical Chemistry A

Authors: Branko Ruscic | Maritoni Litorja | Robert L. Asher

Activation of Reactions in the Complex Region Using Microwave Irradiation

JOURNAL ARTICLE published 27 September 2018 in The Journal of Physical Chemistry A

Research funded by National Natural Science Foundation of China (21303110,21673040,91441107)

Authors: Dandan Ma | Xuefen Tian | Lifen Guo | Jie Mou | Sen Lin | Jianyi Ma

Geometry Optimization with an Infinite Basis Set

JOURNAL ARTICLE published 1 February 1999 in The Journal of Physical Chemistry A

Authors: Yao-Yuan Chuang | Donald G. Truhlar

H₂ Elimination Products from Neutral Zr + Alkene Reactions in the Gas Phase

JOURNAL ARTICLE published 1 October 1998 in The Journal of Physical Chemistry A

Authors: Ye Wen | Meredith Porembski | Tricia A. Ferrett | James C. Weisshaar

Electron Momentum Spectroscopy Study of Lone Pair Orbitals of Thiols and Dimethyl Sulfide

JOURNAL ARTICLE published 1 January 1997 in The Journal of Physical Chemistry A

Authors: Masahiko Takahashi | Hikaru Nagasaka | Yasuo Udagawa